Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEM_COMP_BOND

Name:
'chem_comp_bond'

Description:

   Data items in the CHEM_COMP_BOND category record details about
   the bonds between atoms in a chemical component. Target values
   may be specified as bond orders, as a distance between the two
   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_bond.comp_id
    _chem_comp_bond.atom_id_1
    _chem_comp_bond.atom_id_2
    _chem_comp_bond.value_order
      phe  N    CA   sing
      phe  CA   C    sing
      phe  C    O    doub
      phe  CB   CA   sing
      phe  CB   CG   sing
      phe  CG   CD1  arom
      phe  CD1  CE1  arom
      phe  CE1  CZ   arom
      phe  CZ   CE2  arom
      phe  CE2  CD2  arom
      phe  CD2  CG   arom
      val  N    CA   sing
      val  CA   C    sing
      val  C    O    doub
      val  CB   CA   sing
      val  CB   CG1  sing
      val  CB   CG2  sing


Category groups:
    inclusive_group
    chem_comp_group
Category keys:
    _chem_comp_bond.comp_id
    _chem_comp_bond.atom_id_1
    _chem_comp_bond.atom_id_2

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.