PDBx/mmCIF
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Data Category pdbx_chem_comp_atom_coordination_sphere

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General

Category name
pdbx_chem_comp_atom_coordination_sphere
Required in PDB entries
no
Category group membership
chem_comp_group  pdbx_group
Used in current PDB entries
No

Category Relationship Diagrams

70
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Category Description 

              Data items in the PDBX_CHEM_COMP_ATOM_COORDINATION_SPHERE category provide
              geometric coordination information on selected atoms

Category Examples

2

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Category Example1

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    loop_
    _pdbx_chem_comp_atom_coordination_sphere.id
    _pdbx_chem_comp_atom_coordination_sphere.geometry_id
    _pdbx_chem_comp_atom_coordination_sphere.comp_id
    _pdbx_chem_comp_atom_coordination_sphere.atom_id
    _pdbx_chem_comp_atom_coordination_sphere.descriptor
    _pdbx_chem_comp_atom_coordination_sphere.provenance
    _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id
    1 1 VO4 V @TET{V,O,O,O,O}   MetalCoord  1VNH
    2 2 VO4 V @TBP{V,N,O,O,O,O} MetalCoord  1RPT

Category Example2

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    loop_
    _pdbx_chem_comp_atom_coordination_sphere.id
    _pdbx_chem_comp_atom_coordination_sphere.geometry_id
    _pdbx_chem_comp_atom_coordination_sphere.comp_id
    _pdbx_chem_comp_atom_coordination_sphere.atom_id
    _pdbx_chem_comp_atom_coordination_sphere.descriptor
    _pdbx_chem_comp_atom_coordination_sphere.provenance
    _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id
    1    1  SF4  FE1  @TET{Fe,S,S,S,S}   MetalCoord  2C42    
    2    1  SF4  FE1  @TET{Fe,N,S,S,S}   MetalCoord  7LJT  
    3    1  SF4  FE1  @TET{Fe,O,S,S,S}   MetalCoord  8VPO    
    4    2  SF4  FE2  @TET{Fe,S,S,S,S}   MetalCoord  8RIU     
    5    2  SF4  FE2  @TET{Fe,N,S,S,S}   MetalCoord  6Z7R 
    6    2  SF4  FE2  @TET{Fe,O,S,S,S}   MetalCoord  8RIU     
    7    2  SF4  FE2  @TET{Fe,S,S,S,Cl}  MetalCoord  8CP4 
    8    3  SF4  FE3  @TET{Fe,S,S,S,S}   MetalCoord  7NPA    
    9    3  SF4  FE3  @TET{Fe,N,S,S,S}   MetalCoord  6GAL 
    10   3  SF4  FE3  @TET{Fe,O,S,S,S}   MetalCoord  7M31    
    11   3  SF4  FE3  @TET{Fe,S,S,S,Cl}  MetalCoord  7P4M  
    12   4  SF4  FE4  @TET{Fe,S,S,S,S}   MetalCoord  2FD2    
    13   4  SF4  FE4  @TET{Fe,N,S,S,S}   MetalCoord  8POW 
    14   4  SF4  FE4  @TET{Fe,O,S,S,S}   MetalCoord  5EXJ    
    15   4  SF4  FE4  @TET{Fe,S,S,S,Cl}  MetalCoord  4S28

Key Data Items

Category Data Items

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