[phenixbb] More problems with HEM.cif?

Yarrow Madrona amadrona at uci.edu
Thu Jun 19 12:11:06 PDT 2014


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.

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