Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEM_COMP_TOR_VALUE

Name:
'chem_comp_tor_value'

Description:

   Data items in the CHEM_COMP_TOR_VALUE category record details
   about the target values for the torsion angles enumerated in the
   CHEM_COMP_TOR list. Target values may be specified as angles
   in degrees, as a distance between the first and fourth 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_tor_value.tor_id
    _chem_comp_tor_value.comp_id
    _chem_comp_tor_value.angle
    _chem_comp_tor_value.dist
      phe_chi1   phe  -60.0  2.88
      phe_chi1   phe  180.0  3.72
      phe_chi1   phe   60.0  2.88
      phe_chi2   phe   90.0  3.34
      phe_chi2   phe  -90.0  3.34
      phe_ring1  phe  180.0  3.75
      phe_ring2  phe  180.0  3.75
      phe_ring3  phe    0.0  2.80
      phe_ring4  phe    0.0  2.80
      phe_ring5  phe    0.0  2.80


Category groups:
    inclusive_group
    chem_comp_group
Category keys:
    _chem_comp_tor_value.tor_id
    _chem_comp_tor_value.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.