Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEM_COMP

Name:
'chem_comp'

Description:

   Data items in the CHEM_COMP category give details about each
   of the chemical components from which the relevant chemical
   structures can be constructed, such as name, mass or charge.

   The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND,
   CHEM_COMP_ANGLE etc. describe the detailed geometry of these
   chemical components.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 
 
    loop_
    _chem_comp.id
    _chem_comp.model_source
    _chem_comp.name
      phe  '1987 Protin/Prolsq Ideals file' phenylalanine
      val  '1987 Protin/Prolsq Ideals file' alanine
    # - - - - data truncated for brevity - - - -


Category groups:
    inclusive_group
    chem_comp_group
Category key:
    _chem_comp.id

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.