Dear Yarrow, 1.337 refers to a double bond. If you are sure your heme has a single bond here, you may need to manually edit this cif-file to adjust it to your ligand. Best, Tim On 06/19/2014 09:11 PM, Yarrow Madrona wrote:
Hello,
The HEM.cif in $Phenix/chem_data/mon_lib has ideal angles of 1.337 for single bonds on the vinyl groups.
HEM CAC CBC coval 1.337 0.02
HEM CAB CBB coval 1.337 0.02
As far as I know these are single bonds and the ideal bond angles should be around 1.5.
-Yarrow
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