Hi all,
I'm trying to generate a CIF file of an iridium piano stool complex ligand (Cp*Ir-Phenanthroline). Can Phenix eLBOW generate correctly restrained aromatic ring systems which stay flat in refinement? The phenanthroline bonds in the output CIF are listed as "aromatic" in the REEL text table but they are not recognised as such in refinement. I've tried manually editing the CIF via this text table to produce the alternating "double/single bond" structure but it still puckers slightly in refinement. My eLBOW input is a PDB file of the ligand (I have also tried SDF input). I have tried Automatic and eLBOW AM1 QM settings. Might a different Geometry optimisation software selectable within eLBOW generate the restrained phenanthroline? Any advice greatly appreciated. Henry Padley, MSci School of Pharmacy University of Nottingham This message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please contact the sender and delete the email and attachment. Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham. Email communications with the University of Nottingham may be monitored where permitted by law. ######################################################################## 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/
