[phenixbb] Strange distance in HEM.cif ligands in phenix library

[Edward A. Berry]

That is different from the CCP4 lib. Thanks for pointing this out!
$ grep C2D $CCP4/lib/data/monomers/h/HEM.cif | grep C3D
~
  HEM      C2D    C3D       double      1.352    0.020
~
eab

On 06/16/2014 01:13 PM, Yarrow Madrona wrote:
> Hello,
>
> After validating a PDB for deposition I received a message that the HEME ligand C2D-C3D distance was longer than ideal. It was 1.52 angstroms, while it was 1.35 for C2A-C3A, C2B-C3B and C2C-C3C.
>
> The ideal bond length is listed as  1.544 vs. 1.337 for the other bonds in $PHENIX/chem_data/mon_lib/h/HEM.cif
>
> Is there a reason for this? If not, I am inclined to edit it.
>
> -Yarrow
>
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