data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 OEX  OEX  'OXYGEN EVOLVING SYSTEM              '  non-polymer  9  9  .  2013-09-13  2018-11-27
;
  Geometry restraints for OEX (Mn4CaO5 cluster in Photosystem II)
  Derived from CCP4 monomer library entry for OEX
  Bond lengths and angles based on XRD (3arc); these disagree with the
  distances obtained by EXAFS, suggesting radiation damage.
  Note that only 3arc (so far) contains this residue, due to errors
  in an earlier PSII structure which resulted in the chemical component
  dictionary for "OEX" ending up with one fewer oxygen.  However, all
  PSII complexes do in fact contain the entity described here.
  angles - these are approximate! and labels corrected.
  Neutron distances added
;

data_comp_OEX
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OEX  CA1  CA  CA  0.000   0.000   0.000  0.000
 OEX  O1   O   O   0.000   0.571  -2.042  0.959
 OEX  O2   O   O   0.000  -1.692  -0.358  1.784
 OEX  O3   O   O   0.000   0.203  -1.678  3.555
 OEX  O4   O   O   0.000  -1.730   2.012  2.935
 OEX  O5   O   O   0.000   1.205   0.665  2.078
 OEX  MN1  MN  MN  0.000   1.647  -1.867  2.479
 OEX  MN2  MN  MN  0.000  -1.121  -2.390  2.084
 OEX  MN3  MN  MN  0.000  -0.771   0.196  3.317
 OEX  MN4  MN  MN  0.000   0.119   2.891  2.443

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 OEX  MN1  O1   single  1.800  0.050  1.800
 OEX  MN1  O3   single  1.800  0.050  1.800
 OEX  MN1  O5   single  2.600  0.050  2.600
 OEX  MN2  O1   single  2.000  0.050  2.000
 OEX  MN2  O2   single  2.100  0.050  2.100
 OEX  MN2  O3   single  2.100  0.050  2.100
 OEX  MN3  O2   single  1.900  0.050  1.900
 OEX  MN3  O3   single  2.000  0.050  2.000
 OEX  MN3  O4   single  2.100  0.050  2.100
 OEX  MN3  O5   single  2.400  0.050  2.400
 OEX  MN4  O4   single  2.100  0.050  2.100
 OEX  MN4  O5   single  2.400  0.050  2.400
 OEX  CA1  O1   single  2.400  0.050  2.400
 OEX  CA1  O2   single  2.500  0.050  2.500
 OEX  CA1  O5   single  2.800  0.050  2.800
 OEX  CA1  MN1  single  3.500  0.050  3.500
 OEX  CA1  MN2  single  3.300  0.050  3.300
 OEX  CA1  MN3  single  3.400  0.050  3.400
 OEX  CA1  MN4  single  3.800  0.100  3.800

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 OEX  MN1  O1   MN2   92.000  2.000
 OEX  MN1  O3   MN2   88.000  2.000
 OEX  MN1  O5   MN3   82.500  2.000
 OEX  MN1  O3   MN3  117.000  2.000
 OEX  MN2  O2   MN3   93.400  2.000
 OEX  MN2  O3   MN3   89.000  2.000
 OEX  MN3  O4   MN4   89.000  2.000
 OEX  MN3  O5   MN4   73.500  2.000
 OEX  O1   MN1  O5    93.000  2.000
 OEX  O2   MN2  O1    93.500  2.000
 OEX  O2   MN3  O3    91.000  2.000
 OEX  MN1  O5   MN4  155.000  2.000
 OEX  O3   MN3  O4   176.000  2.000
 OEX  CA1  O5   MN4   92.500  2.000
 OEX  O2   MN3  O4    87.000  2.000
