Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEM_COMP_ANGLE

Name:
'chem_comp_angle'

Description:

   Data items in the CHEM_COMP_ANGLE category record details about
   angles in a chemical component. Angles are designated by three
   atoms, with the second atom forming the vertex of the angle.
   Target values may be specified as angles in degrees, as a
   distance between the first and third atoms, or both.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.

 
    loop_
    _chem_comp_angle.comp_id
    _chem_comp_angle.atom_id_1
    _chem_comp_angle.atom_id_2
    _chem_comp_angle.atom_id_3
    _chem_comp_angle.value_angle
    _chem_comp_angle.value_dist
      phe  N    CA   C    xxx.xx   x.xx
      phe  CA   C    O    xxx.xx   x.xx
      phe  CB   CA   C    xxx.xx   x.xx
      phe  CB   CA   N    xxx.xx   x.xx
      phe  CA   CB   CG   xxx.xx   x.xx
      phe  CB   CG   CD1  xxx.xx   x.xx
      phe  CB   CG   CD2  xxx.xx   x.xx
      phe  CD1  CG   CD2  xxx.xx   x.xx
      phe  CG   CD1  CE1  xxx.xx   x.xx
      phe  CD1  CE1  CZ   xxx.xx   x.xx
      phe  CE1  CZ   CE2  xxx.xx   x.xx
      phe  CZ   CE2  CD2  xxx.xx   x.xx
      phe  CG   CD2  CE2  xxx.xx   x.xx
      val  N    CA   C    xxx.xx   x.xx
      val  CA   C    O    xxx.xx   x.xx
      val  CB   CA   C    xxx.xx   x.xx
      val  CB   CA   N    xxx.xx   x.xx
      val  CA   CB   CG1  xxx.xx   x.xx
      val  CA   CB   CG2  xxx.xx   x.xx
      val  CG1  CB   CG2  xxx.xx   x.xx

Category groups:
    inclusive_group
    chem_comp_group
Category keys:
    _chem_comp_angle.comp_id
    _chem_comp_angle.atom_id_1
    _chem_comp_angle.atom_id_2
    _chem_comp_angle.atom_id_3

Mandatory category: no

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Crystallographic Information Framework

Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEM_COMP_ANGLE

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData