[phenixbb] More problems with HEM.cif?

[Tim Gruene]

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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> 

-- 
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

GPG Key ID = A46BEE1A

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