Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEM_LINK_ANGLE

Name:
'chem_link_angle'

Description:

   Data items in the CHEM_LINK_ANGLE category record details
   about angles in a link between chemical components.

Example:

Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory. 
 
    loop_
    _chem_link_angle.link_id
    _chem_link_angle.value_angle
    _chem_link_angle.value_angle_esd
    _chem_link_angle.atom_id_1
    _chem_link_angle.atom_1_comp_id
    _chem_link_angle.atom_id_2
    _chem_link_angle.atom_2_comp_id
    _chem_link_angle.atom_id_3
    _chem_link_angle.atom_3_comp_id
     PEPTIDE  111.2  2.8  N  1  CA 1  C  1
     PEPTIDE  120.8  1.7  CA 1  C  1  O  1
     PEPTIDE  116.2  2.0  CA 1  C  1  N  2
     PEPTIDE  123.0  1.6  O  1  C  1  N  2
     PEPTIDE  121.7  1.8  C  1  N  2  CA 2


Category groups:
    inclusive_group
    chem_link_group
Category keys:
    _chem_link_angle.link_id
    _chem_link_angle.atom_id_1
    _chem_link_angle.atom_id_2
    _chem_link_angle.atom_id_3

Mandatory category: no


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.