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
FSX      FSX '"BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS' non-polymer        12  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FSX
#
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
 FSX           O1     O    OH1       0.000     40.899   45.505    9.649
 FSX           HO1    H    H         0.000     40.240   45.617   10.374
 FSX           FE2    FE   FE        0.000     40.310   45.104    7.647
 FSX           O12    O    O2        0.000     38.454   45.026    7.606
 FSX           FE1    FE   FE        0.000     37.597   44.042    8.894
 FSX           S3     S    ST        0.000     38.014   41.788    8.844
 FSX           HS3    H    H         0.000     37.274   40.826    8.624
 FSX           FE4    FE   FE        0.000     40.275   42.102    8.457
 FSX           O24    O    O2        0.000     40.604   43.365    7.157
 FSX           S4     S    S2        0.000     41.108   42.616   10.439
 FSX           FE3    FE   FE        0.000     38.895   42.599   10.778
 FSX           S2     S    S2        0.000     38.148   44.671   10.943
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
 FSX      O1     n/a    FE2    START
 FSX      HO1    O1     .      .
 FSX      FE2    O1     O12    .
 FSX      O12    FE2    FE1    .
 FSX      FE1    O12    S3     .
 FSX      S3     FE1    FE4    .
 FSX      HS3    S3     .      .
 FSX      FE4    S3     S4     .
 FSX      O24    FE4    .      .
 FSX      S4     FE4    FE3    .
 FSX      FE3    S4     S2     .
 FSX      S2     FE3    .      END
 FSX      FE1    FE3    .    ADD
 FSX      FE1    S2     .    ADD
 FSX      FE2    O24    .    ADD
 FSX      FE3    FE4    .    ADD
 FSX      FE3    S3     .    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
 FSX      FE1    FE3       single      2.470    0.020
 FSX      FE1    S2        single      2.235    0.020
 FSX      S3     FE1       single      2.135    0.020
 FSX      FE1    O12       single      1.870    0.020
 FSX      FE2    O1        single      1.970    0.020
 FSX      FE2    O24       single      1.870    0.020
 FSX      O12    FE2       single      1.870    0.020
 FSX      FE3    FE4       single      2.470    0.020
 FSX      S2     FE3       single      2.235    0.020
 FSX      FE3    S3        single      2.135    0.020
 FSX      FE3    S4        single      2.235    0.020
 FSX      FE4    S3        single      2.135    0.020
 FSX      S4     FE4       single      2.235    0.020
 FSX      O24    FE4       single      1.870    0.020
 FSX      HO1    O1        single      0.967    0.020
 FSX      HS3    S3        single      1.234    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
 FSX      HO1    O1     FE2     120.000    3.000
 FSX      O1     FE2    O12      90.000    3.000
 FSX      O1     FE2    O24     120.000    3.000
 FSX      O12    FE2    O24      90.000    3.000
 FSX      FE2    O12    FE1     120.000    3.000
 FSX      O12    FE1    S3       90.000    3.000
 FSX      O12    FE1    FE3      90.000    3.000
 FSX      O12    FE1    S2       90.000    3.000
 FSX      FE3    FE1    S2       56.456    3.000
 FSX      S3     FE1    FE3      54.658    3.000
 FSX      S3     FE1    S2       90.000    3.000
 FSX      FE1    S3     HS3     109.500    3.000
 FSX      FE1    S3     FE4     109.500    3.000
 FSX      FE1    S3     FE3      70.684    3.000
 FSX      HS3    S3     FE4     109.500    3.000
 FSX      HS3    S3     FE3     109.500    3.000
 FSX      FE4    S3     FE3      70.684    3.000
 FSX      S3     FE4    O24      90.000    3.000
 FSX      S3     FE4    S4       90.000    3.000
 FSX      S3     FE4    FE3      54.658    3.000
 FSX      O24    FE4    S4       90.000    3.000
 FSX      O24    FE4    FE3      90.000    3.000
 FSX      S4     FE4    FE3      56.456    3.000
 FSX      FE4    O24    FE2     120.000    3.000
 FSX      FE4    S4     FE3      67.087    3.000
 FSX      S4     FE3    S2       90.000    3.000
 FSX      S4     FE3    FE1      90.000    3.000
 FSX      S4     FE3    FE4      56.456    3.000
 FSX      S4     FE3    S3       90.000    3.000
 FSX      FE1    FE3    FE4      90.000    3.000
 FSX      FE1    FE3    S3       54.658    3.000
 FSX      FE4    FE3    S3       54.658    3.000
 FSX      S2     FE3    FE1      56.456    3.000
 FSX      S2     FE3    FE4      90.000    3.000
 FSX      S2     FE3    S3       90.000    3.000
 FSX      FE3    S2     FE1      67.087    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
 FSX      var_1    HO1    O1     FE2    O12        0.000   20.000   1
 FSX      var_2    FE4    O24    FE2    O12        0.000   20.000   1
 FSX      var_3    FE1    O12    FE2    O24        0.000   20.000   1
 FSX      var_4    FE2    O12    FE1    S3       -64.527   20.000   1
 FSX      var_5    O12    FE1    FE3    S4        -5.228   20.000   1
 FSX      var_6    O12    FE1    S2     FE3     -115.765   20.000   1
 FSX      var_7    O12    FE1    S3     FE4       42.376   20.000   1
 FSX      var_8    FE1    S3     FE4    S4        78.576   20.000   1
 FSX      var_9    S3     FE4    O24    FE2       73.230   20.000   1
 FSX      var_10   S3     FE4    S4     FE3       -7.629   20.000   1
 FSX      var_11   FE4    S4     FE3    S2      -105.122   20.000   1
 FSX      var_12   S4     FE3    FE4    S3       170.686   20.000   1
 FSX      var_13   S4     FE3    S3     FE1     -105.874   20.000   1
 FSX      var_14   S4     FE3    S2     FE1      102.250   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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 FSX      chir_01  S3     FE1    FE3    FE4       positiv
                   .      .      .      .      .
 FSX      chir_02  FE2    O12    .      O1        cross3
                   O24    .      .      .      .
# ------------------------------------------------------
