CCL: What is the format of this file containing Cartesian coordinates?



 Sent to CCL by: Geoffrey Hutchison [geoffh]|[pitt.edu]
 > Avogadro will not open the below text containing the coordinates (if I
 > save this text in an extensionless file called "mytest"); it
 gives me
 > an error message:
 No, he literally means "copy the text from the paper", launch
 Avogadro, and pick the "Paste" command. I'd send a screenshot, but I
 think that's ruled out by CCL conventions.
 Suffice to say, there's code in Avogadro to "guess" the format of
 XYZ-like data. I don't know the exact format, but the code finds the
 "C" and "H" atoms, decides the coordinates are X, Y, Z,
 (something) element, (something) and generates the system.
 Hope that helps,
 -Geoff
 ---
 Prof. Geoffrey Hutchison
 Department of Chemistry
 University of Pittsburgh
 tel: (412) 648-0492
 email: geoffh-,-pitt.edu
 web: http://hutchison.chem.pitt.edu/