PDBx/mmCIF
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Data Category pdbx_nonpoly_atom_coordination

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General

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

Category Relationship Diagrams

70
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Category Description 

              Data items in the PDBX_NONPOLY_ATOM_COORDINATION category provide
              coordination information on selected atoms

Category Examples

2

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Category Example1

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    loop_
    _pdbx_nonpoly_atom_coordination.geometry_id
    _pdbx_nonpoly_atom_coordination.label_asym_id 
    _pdbx_nonpoly_atom_coordination.label_seq_id
    _pdbx_nonpoly_atom_coordination.label_comp_id
    _pdbx_nonpoly_atom_coordination.label_atom_id
    _pdbx_nonpoly_atom_coordination.label_alt_id
    _pdbx_nonpoly_atom_coordination.auth_asym_id
    _pdbx_nonpoly_atom_coordination.auth_seq_id
    _pdbx_nonpoly_atom_coordination.auth_comp_id
    _pdbx_nonpoly_atom_coordination.auth_atom_id
    _pdbx_nonpoly_atom_coordination.PDB_ins_code
    _pdbx_nonpoly_atom_coordination.number
    _pdbx_nonpoly_atom_coordination.geometry_calculated
    _pdbx_nonpoly_atom_coordination.software_remark
    _pdbx_nonpoly_atom_coordination.geometry_generic
    _pdbx_nonpoly_atom_coordination.geometry_abbr
    _pdbx_nonpoly_atom_coordination.provenance
    _pdbx_nonpoly_atom_coordination.assessment
    1 D . VO4 V ? A 343 VO4 V ? 5 'trigonal bipyramid'  regular  'trigonal bipyramidal' .    FindGeo    Expected
    1 D . VO4 V ? A 343 VO4 V ? 5 trigonal-bipyramid    .        'trigonal bipyramidal' TBP  MetalCoord Expected

Category Example2

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    loop_
    _pdbx_nonpoly_atom_coordination.geometry_id
    _pdbx_nonpoly_atom_coordination.label_asym_id 
    _pdbx_nonpoly_atom_coordination.label_seq_id
    _pdbx_nonpoly_atom_coordination.label_comp_id
    _pdbx_nonpoly_atom_coordination.label_atom_id
    _pdbx_nonpoly_atom_coordination.label_alt_id
    _pdbx_nonpoly_atom_coordination.auth_asym_id
    _pdbx_nonpoly_atom_coordination.auth_seq_id
    _pdbx_nonpoly_atom_coordination.auth_comp_id
    _pdbx_nonpoly_atom_coordination.auth_atom_id
    _pdbx_nonpoly_atom_coordination.PDB_ins_code
    _pdbx_nonpoly_atom_coordination.number
    _pdbx_nonpoly_atom_coordination.geometry_calculated
    _pdbx_nonpoly_atom_coordination.software_remark
    _pdbx_nonpoly_atom_coordination.provenance
    _pdbx_nonpoly_atom_coordination.geometry_generic
    _pdbx_nonpoly_atom_coordination.geometry_abbr
    _pdbx_nonpoly_atom_coordination.assessment            
    1 B . SF4 FE1 ? A 86 SF4 FE1 ? 4 tetrahedron regular tetrahedral FindGeo    .    Expected
    1 B . SF4 FE1 ? A 86 SF4 FE1 ? 4 tetrahedral .       tetrahedral MetalCoord TET  Expected
    2 B . SF4 FE2 ? A 86 SF4 FE2 ? 4 tetrahedron regular tetrahedral FindGeo    .    Expected
    2 B . SF4 FE2 ? A 86 SF4 FE2 ? 4 tetrahedral .       tetrahedral MetalCoord TET  Expected
    3 B . SF4 FE3 ? A 86 SF4 FE3 ? 4 tetrahedron regular tetrahedral FindGeo    .    Expected
    3 B . SF4 FE3 ? A 86 SF4 FE3 ? 4 tetrahedral .       tetrahedral MetalCoord TET  Expected
    4 B . SF4 FE4 ? A 86 SF4 FE4 ? 4 tetrahedron regular tetrahedral FindGeo    .    Expected
    4 B . SF4 FE4 ? A 86 SF4 FE4 ? 4 tetrahedral .       tetrahedral MetalCoord TET  Expected

Key Data Items

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