Dear all, I have a problem in fine tuning the cif file for my new ligand. I try to force a specific torsion angle, but coot doesn't "obey". The ligand has more than 50 atoms , so I tried with simple ethane diol, EDO.
I copied the EDO.cif from the library and changed the C1-C2 torsion angle definition to EDO sp3_sp3_4 O1 C1 C2 O2 180.000 10.0 1 After loading EDO in coot via "import cif dictionary" with "generate a molecule", regularize zone should now push the dihedral to 180°, because the periodicity was changed to 1. Instead, it refines to 58.86°. After manually setting it to 110° by "edit chi angles" it still refines to 58°. After setting it to 130° it refines to 179°. It thus behaves like periodicity 3, not periodicity 1. The modified cif file was correctly read, in "edit chi angles" it clearly states sp3_sp3_4 C1 C2 ref 180.00 per: 1. What am I missing? Greetings Gottfried ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/