Yea,
That was dumb. Sorry. Vinyl is a double bond. Sleepy time for me.



On Thu, Jun 19, 2014 at 1:32 PM, Edward A. Berry <BerryE@upstate.edu> wrote:
No, those are actually double bonds (hence the name "vinyl"),
unless it it is a c-type heme, in which case you should be using HEC.cif
$CCP4/lib/data/monomers/h/HEM.cif:
 HEM      CBC    CAC       double      1.329    0.020
 HEM      CBB    CAB       double      1.330    0.020
$CCP4/lib/data/monomers/h/HEC.cif
 HEC      CBC    CAC       single      1.510    0.020
 HEC      CBB    CAB       single      1.510    0.020  
This is because cysteine Sg's covalently link the vinyl groups,
adding across the double bond as it were.
Unless you have trypanosome or Euglena cytochrome,
in which case one vinyl is native and the other
is substituted by cysteine.
eab


On 06/19/2014 03:11 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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