Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEM_COMP_ATOM

Name:
'chem_comp_atom'

Description:

   Data items in the CHEM_COMP_ATOM category record details about
   the atoms in a chemical component. Specifying the atomic
   coordinates for the components in this category is an
   alternative to specifying the structure of the component
   via bonds, angles, planes etc. in the appropriate
   CHEM_COMP subcategories.

Example:

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

 
    loop_
    _chem_comp_atom.comp_id
    _chem_comp_atom.atom_id
    _chem_comp_atom.type_symbol
    _chem_comp_atom.substruct_code
    _chem_comp_atom.model_Cartn_x
    _chem_comp_atom.model_Cartn_y
    _chem_comp_atom.model_Cartn_z
      phe  N    N  main   1.20134   0.84658   0.00000
      phe  CA   C  main   0.00000   0.00000   0.00000
      phe  C    C  main  -1.25029   0.88107   0.00000
      phe  O    O  main  -2.18525   0.66029  -0.78409
      phe  CB   C  side   0.00662  -1.03603   1.11081
      phe  CG   C  side   0.03254  -0.49711   2.50951
      phe  CD1  C  side  -1.15813  -0.12084   3.13467
      phe  CE1  C  side  -1.15720   0.38038   4.42732
      phe  CZ   C  side   0.05385   0.51332   5.11032
      phe  CE2  C  side   1.26137   0.11613   4.50975
      phe  CD2  C  side   1.23668  -0.38351   3.20288
      val  N    N  main   1.20134   0.84658   0.00000
      val  CA   C  main   0.00000   0.00000   0.00000
      val  C    C  main  -1.25029   0.88107   0.00000
      val  O    O  main  -2.18525   0.66029  -0.78409
      val  CB   C  side   0.05260  -0.99339   1.17429
      val  CG1  C  side  -0.13288  -0.31545   2.52668
      val  CG2  C  side  -0.94265  -2.12930   0.99811

Category groups:
    inclusive_group
    chem_comp_group
Category keys:
    _chem_comp_atom.comp_id
    _chem_comp_atom.atom_id

Mandatory category: no

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Crystallographic Information Framework

Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEM_COMP_ATOM

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData