PDBx/mmCIF
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Data Category chem_comp_atom

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General

Category name
chem_comp_atom
Required in PDB entries
no
Category group membership
chem_comp_group
Used in current PDB entries
Yes, in about 80.1 % of entries
Used in the Chemical Component dictionary
Yes

Category Relationship Diagrams

70
View full category relationship diagram including all dictionary data categories
70
View abbreviated category relationship diagram including only those categories used in current PDB entries.
70
View abbreviated category relationship diagram including only those categories used in the chemical reference dictionary.

Category Description 

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

Category Example

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     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

Key Data Items

Category Data Items

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