Data Category chem_comp

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General

Category name: chem_comp_bond
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

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Category Description

               Data items in the CHEM_COMP_BOND category record details about
               the bonds between atoms in a chemical component. Target values
               may be specified as bond orders, as a distance between the two
               atoms, or both.

Category Example

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     loop_
    _chem_comp_bond.comp_id
    _chem_comp_bond.atom_id_1
    _chem_comp_bond.atom_id_2
    _chem_comp_bond.value_order
    _chem_comp_bond.value_dist
      phe  N    CA   sing  x.xx
      phe  CA   C    sing  x.xx
      phe  C    O    doub  x.xx
      phe  CB   CA   sing  x.xx
      phe  CB   CG   sing  x.xx
      phe  CG   CD1  arom  x.xx
      phe  CD1  CE1  arom  x.xx
      phe  CE1  CZ   arom  x.xx
      phe  CZ   CE2  arom  x.xx
      phe  CE2  CD2  arom  x.xx
      phe  CD2  CG   arom  x.xx
      val  N    CA   sing  x.xx
      val  CA   C    sing  x.xx
      val  C    O    doub  x.xx
      val  CB   CA   sing  x.xx
      val  CB   CG1  sing  x.xx
      val  CB   CG2  sing  x.xx

Key Data Items

Category Data Items

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