User 25d107bd42
24-02-2008 19:43:52
Hi,
I got a PDB file from Cambridge Crystallographic Data Center using the downlaod program ConQuest. Opening this PDB file with Marvin Space produces the picture shown in the screenshot366. There are two hydrogen atoms connected to the benzene rings and and the amid-nitrogens. Opening the same file with Jmol shows the molecule with the normal hydrogens which are given in the file, see screenshot366. I controlled the PDB-file with a text editor, the number of hydrogens is OK.
Converting the file with the program babel from ACTHBZ.pdb to ACTHBZ.xyz, opening this xyz-file with Marvin Space, Marvin Space shows the molecule correctly with only one hydrogen at all atoms (and of course normal methyl groups).
Why are in the first display "double" hydrogens ?
Regards, Hans-Ulrich
I got a PDB file from Cambridge Crystallographic Data Center using the downlaod program ConQuest. Opening this PDB file with Marvin Space produces the picture shown in the screenshot366. There are two hydrogen atoms connected to the benzene rings and and the amid-nitrogens. Opening the same file with Jmol shows the molecule with the normal hydrogens which are given in the file, see screenshot366. I controlled the PDB-file with a text editor, the number of hydrogens is OK.
Converting the file with the program babel from ACTHBZ.pdb to ACTHBZ.xyz, opening this xyz-file with Marvin Space, Marvin Space shows the molecule correctly with only one hydrogen at all atoms (and of course normal methyl groups).
Why are in the first display "double" hydrogens ?
Regards, Hans-Ulrich