Macromolecular dictionary (mmCIF) version 2.0.09

Category ATOM_SITE_ANISOTROP

Name:
'atom_site_anisotrop'

Description:

   Data items in the ATOM_SITE_ANISOTROP category record details
   about anisotropic displacement parameters.
   If the ATOM_SITE_ANISOTROP category is used for storing these
   data, the corresponding ATOM_SITE data items are not used.

Example:

Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [Acta Cryst. (1985), B41, 255-262].

 
    loop_
    _atom_site_anisotrop.id
    _atom_site_anisotrop.type_symbol
    _atom_site_anisotrop.U[1][1]
    _atom_site_anisotrop.U[1][2]
    _atom_site_anisotrop.U[1][3]
    _atom_site_anisotrop.U[2][2]
    _atom_site_anisotrop.U[2][3]
    _atom_site_anisotrop.U[3][3]
     1  O   8642   4866   7299   -342   -258  -1427
     2  C   5174   4871   6243  -1885  -2051  -1377
     3  C   6202   5020   4395  -1130   -556   -632
     4  O   4224   4700   5046   1105   -161    345
     5  C   8684   4688   4171  -1850   -433   -292
     6  O  11226   5255   3532   -341   2685   1328
     7  C  10214   2428   5614  -2610  -1940    902
     8  C   4590   3488   5827    751   -770    986
     9  N   5014   4434   3447    -17  -1593    539
    # ----   abbreviated  ----

Category groups:
    inclusive_group
    atom_group
Category key:
    _atom_site_anisotrop.id

Mandatory category: no

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Crystallographic Information Framework

Macromolecular dictionary (mmCIF) version 2.0.09

Category ATOM_SITE_ANISOTROP

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData