#
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
FES      .   'FE2/S2 (INORGANIC) CLUSTER          ' non-polymer         4   4 .
#
data_comp_FES
#
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
 FES           S2     S    S2        0.000      0.000   -1.461    0.372
 FES           FE2    FE   FE        0.000      1.531    0.000   -0.214
 FES           S1     S    S2        0.000      0.000    1.461    0.372
 FES           FE1    FE   FE        0.000     -1.531    0.000   -0.214
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 FES      S2     n/a    FE2    START
 FES      FE2    S2     S1     .
 FES      S1     FE2    FE1    .
 FES      FE1    S1     .      END
 FES      FE1    S2     .    ADD
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
 FES      FE1    S1        metal       2.196    0.020
 FES      FE1    S2        metal       2.196    0.020
 FES      S1     FE2       metal       2.196    0.020
 FES      FE2    S2        metal       2.196    0.020
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
 FES      FE2    S2     FE1      88.408    3.000
 FES      S2     FE2    S1       90.000    3.000
 FES      FE2    S1     FE1      88.408    3.000
 FES      S1     FE1    S2       90.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 FES      var_1    FE1    S1     FE2    S2         0.000   20.000   1
 FES      var_2    FE2    S1     FE1    S2         0.000   20.000   1
 FES      var_3    FE2    S2     FE1    S1         0.000   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FES      chir_01  FE1    S1     .      S2        cross1
 FES      chir_02  FE2    S2     .      S1        cross1
