Hi Robert, This is very easy with the CCP4 program JLigand. Just start a new ligand with the sulfur atom, add the phenyl groups, the extra bond and the hydrogens. Then regularise and save the restraint file.
HTH, Robbie > -----Original Message----- > From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of > Robert > Sent: Friday, May 02, 2014 06:47 > To: CCP4BB@JISCMAIL.AC.UK > Subject: [ccp4bb] How to get a CIF configure for a designed ligand > > Dear all, > How can I get a cif configure for a new ligand. Right now, I want to use > the phenix to refine a complex structure. But I found that I cannot get the > ligand cif file from the CCP4 search. The ligand is dibenzothiophene. So do > you have any idea to help me. Thanks very much for your help. > Best wishes. > > > Robert. > >
