global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
FSO      FSO 'IRON/SULFUR/OXYGEN HYBRID CLUSTER   ' non-polymer        12  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FSO
#
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
 FSO           S7     S    SH1       0.000      0.000    0.000    0.000
 FSO           HS7    H    H         0.000     -0.201    0.388    1.272
 FSO           FE8    FE   FE        0.000      0.888   -2.317   -0.104
 FSO           O9     O    O2        0.000      2.007   -2.409    1.595
 FSO           O8     O    O2        0.000      1.083   -4.470   -0.315
 FSO           FE6    FE   FE        0.000      1.220   -4.424   -2.286
 FSO           S5     S    S2        0.000      3.368   -4.476   -2.771
 FSO           S6     S    ST        0.000      0.730   -2.250   -2.676
 FSO           HS6    H    H         0.000     -0.041   -1.689   -3.458
 FSO           FE5    FE   FE        0.000      2.928   -2.334   -2.532
 FSO           O10    O    O2        0.000      3.389   -1.839   -0.564
 FSO           FE7    FE   FE        0.000      3.964   -1.890    1.045
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
 FSO      S7     n/a    FE8    START
 FSO      HS7    S7     .      .
 FSO      FE8    S7     S6     .
 FSO      O9     FE8    .      .
 FSO      O8     FE8    FE6    .
 FSO      FE6    O8     S5     .
 FSO      S5     FE6    .      .
 FSO      S6     FE8    FE5    .
 FSO      HS6    S6     .      .
 FSO      FE5    S6     O10    .
 FSO      O10    FE5    FE7    .
 FSO      FE7    O10    .      END
 FSO      FE5    FE8    .    ADD
 FSO      FE5    S5     .    ADD
 FSO      FE6    FE8    .    ADD
 FSO      FE6    S6     .    ADD
 FSO      FE7    O9     .    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
 FSO      FE5    FE8       single      2.470    0.020
 FSO      FE5    S5        single      2.235    0.020
 FSO      FE5    S6        single      2.135    0.020
 FSO      O10    FE5       single      1.870    0.020
 FSO      FE6    FE8       single      2.470    0.020
 FSO      S5     FE6       single      2.235    0.020
 FSO      FE6    S6        single      2.135    0.020
 FSO      FE6    O8        single      1.870    0.020
 FSO      FE7    O9        single      1.870    0.020
 FSO      FE7    O10       single      1.870    0.020
 FSO      S6     FE8       single      2.135    0.020
 FSO      FE8    S7        single      2.260    0.020
 FSO      O8     FE8       single      1.870    0.020
 FSO      O9     FE8       single      1.870    0.020
 FSO      HS6    S6        single      1.234    0.020
 FSO      HS7    S7        single      1.330    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
 FSO      HS7    S7     FE8     109.500    3.000
 FSO      S7     FE8    O9       90.000    3.000
 FSO      S7     FE8    O8       90.000    3.000
 FSO      S7     FE8    S6       90.000    3.000
 FSO      S7     FE8    FE5      90.000    3.000
 FSO      S7     FE8    FE6      90.000    3.000
 FSO      O9     FE8    O8       90.000    3.000
 FSO      O9     FE8    S6       90.000    3.000
 FSO      O8     FE8    S6       90.000    3.000
 FSO      FE5    FE8    FE6      90.000    3.000
 FSO      O9     FE8    FE5      90.000    3.000
 FSO      O8     FE8    FE5      90.000    3.000
 FSO      S6     FE8    FE5      54.658    3.000
 FSO      O9     FE8    FE6      90.000    3.000
 FSO      O8     FE8    FE6      48.654    3.000
 FSO      S6     FE8    FE6      54.658    3.000
 FSO      FE8    O9     FE7     120.000    3.000
 FSO      FE8    O8     FE6      82.692    3.000
 FSO      O8     FE6    S5       90.000    3.000
 FSO      O8     FE6    FE8      48.654    3.000
 FSO      O8     FE6    S6       90.000    3.000
 FSO      FE8    FE6    S6       54.658    3.000
 FSO      S5     FE6    FE8      90.000    3.000
 FSO      S5     FE6    S6       90.000    3.000
 FSO      FE6    S5     FE5      75.997    3.000
 FSO      FE8    S6     HS6     109.500    3.000
 FSO      FE8    S6     FE5      70.684    3.000
 FSO      FE8    S6     FE6      70.684    3.000
 FSO      HS6    S6     FE5     109.500    3.000
 FSO      HS6    S6     FE6     109.500    3.000
 FSO      FE5    S6     FE6     109.500    3.000
 FSO      S6     FE5    O10      90.000    3.000
 FSO      S6     FE5    FE8      54.658    3.000
 FSO      S6     FE5    S5       90.000    3.000
 FSO      FE8    FE5    S5       90.000    3.000
 FSO      O10    FE5    FE8      90.000    3.000
 FSO      O10    FE5    S5       90.000    3.000
 FSO      FE5    O10    FE7     120.000    3.000
 FSO      O10    FE7    O9       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
 FSO      var_1    HS7    S7     FE8    S6       175.000   20.000   1
 FSO      var_2    S7     FE8    O9     FE7      -93.425   20.000   1
 FSO      var_3    S7     FE8    O8     FE6       83.399   20.000   1
 FSO      var_4    FE8    O8     FE6    S5        96.608   20.000   1
 FSO      var_5    O8     FE6    FE8    S7      -156.930   20.000   1
 FSO      var_6    O8     FE6    S6     FE8        7.402   20.000   1
 FSO      var_7    O8     FE6    S5     FE5      -88.154   20.000   1
 FSO      var_8    S7     FE8    S6     FE5      113.076   20.000   1
 FSO      var_9    FE8    S6     FE5    O10      -16.199   20.000   1
 FSO      var_10   S6     FE5    FE8    S7       -72.698   20.000   1
 FSO      var_11   S6     FE5    S5     FE6      -16.962   20.000   1
 FSO      var_12   S6     FE5    O10    FE7      119.361   20.000   1
 FSO      var_13   FE5    O10    FE7    O9         0.000   20.000   1
 FSO      var_14   FE8    O9     FE7    O10        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
 FSO      chir_01  S6     FE5    FE6    FE8       negativ
 FSO      chir_02  FE7    O10    .      O9        cross1
# ------------------------------------------------------
