>Does the PDB file also includes bond information? Jmol guesses the >bonds (quite good) if there is no connection table in the data file. But, >I do not believe it guesses bond orders... >
Yes, I include CONECT information, as in the attached pdb file. This file shows multiple bonds using chime, but not with jmol. If I convert it to a mol file, both chime and jmol show multiple bonds. -- Kevin M. Dunn Professor of Chemistry Hampden-Sydney College --
REMARK Created by Dave Woodcock at Okanagan University College REMARK email:[EMAIL PROTECTED] REMARK Date revised: Thu Aug 31 09:10:59 2000 GENERATED BY BABEL 1.6 HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00 HETATM 2 C 1 1.399 0.000 0.000 1.00 0.00 HETATM 3 C 1 2.099 1.211 0.000 1.00 0.00 HETATM 4 C 1 1.399 2.422 0.000 1.00 0.00 HETATM 5 C 1 0.000 2.421 0.000 1.00 0.00 HETATM 6 C 1 -0.701 1.211 -0.001 1.00 0.00 HETATM 7 C 1 -2.213 1.223 0.000 1.00 0.00 HETATM 8 H 1 -0.540 -0.947 0.001 1.00 0.00 HETATM 9 H 1 1.944 -0.944 0.000 1.00 0.00 HETATM 10 H 1 3.189 1.211 0.000 1.00 0.00 HETATM 11 H 1 1.944 3.366 0.001 1.00 0.00 HETATM 12 H 1 -0.543 3.366 0.001 1.00 0.00 HETATM 13 H 1 -2.572 1.832 -0.829 1.00 0.00 HETATM 14 H 1 -2.571 1.645 0.939 1.00 0.00 HETATM 15 H 1 -2.596 0.208 -0.108 1.00 0.00 CONECT 1 2 2 6 8 CONECT 2 1 1 3 9 CONECT 3 2 4 4 10 CONECT 4 3 3 5 11 CONECT 5 4 6 6 12 CONECT 6 1 5 5 7 CONECT 7 6 13 14 15 CONECT 8 1 CONECT 9 2 CONECT 10 3 CONECT 11 4 CONECT 12 5 CONECT 13 7 CONECT 14 7 CONECT 15 7 MASTER 0 0 0 0 0 0 0 0 15 0 15 0 END
