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
CLF      CLF 'FE(8)-S(7) CLUSTER                  ' non-polymer        21  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLF
#
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
 CLF           HS4B   H    H         0.000      0.000    0.000    0.000
 CLF           S4B    S    ST        0.000      0.796    0.739   -0.585
 CLF           FE5    FE   FE        0.000      2.640    1.926   -0.067
 CLF           FE7    FE   FE        0.000      0.696    2.671   -1.962
 CLF           S2B    S    ST        0.000      2.196    4.078   -0.804
 CLF           HS2B   H    H         0.000      2.184    5.214   -0.323
 CLF           FE8    FE   FE        0.000      2.392    0.533   -2.127
 CLF           S3B    S    ST        0.000      1.938    2.111   -3.858
 CLF           HS3B   H    H         0.000      1.793    2.113   -5.083
 CLF           FE6    FE   FE        0.000      3.513    2.873   -2.278
 CLF           S1     S    S         0.000      4.612    0.959   -1.096
 CLF           FE4    FE   FE        0.000      4.592    0.149    1.154
 CLF           S4A    S    ST        0.000      3.249   -1.676    1.341
 CLF           HS4A   H    H         0.000      2.180   -1.967    1.883
 CLF           FE2    FE   FE        0.000      4.048   -1.445   -0.775
 CLF           S3A    S    ST        0.000      6.684   -0.375    1.748
 CLF           HS3A   H    H         0.000      7.551    0.047    2.517
 CLF           FE1    FE   FE        0.000      6.365   -0.570   -0.491
 CLF           FE3    FE   FE        0.000      5.428   -2.370    1.422
 CLF           S2A    S    ST        0.000      5.896   -2.815   -0.809
 CLF           HS2A   H    H         0.000      6.328   -3.753   -1.484
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
 CLF      HS4B   n/a    S4B    START
 CLF      S4B    HS4B   FE8    .
 CLF      FE5    S4B    .      .
 CLF      FE7    S4B    S2B    .
 CLF      S2B    FE7    HS2B   .
 CLF      HS2B   S2B    .      .
 CLF      FE8    S4B    S1     .
 CLF      S3B    FE8    FE6    .
 CLF      HS3B   S3B    .      .
 CLF      FE6    S3B    .      .
 CLF      S1     FE8    FE4    .
 CLF      FE4    S1     S3A    .
 CLF      S4A    FE4    FE2    .
 CLF      HS4A   S4A    .      .
 CLF      FE2    S4A    .      .
 CLF      S3A    FE4    FE3    .
 CLF      HS3A   S3A    .      .
 CLF      FE1    S3A    .      .
 CLF      FE3    S3A    S2A    .
 CLF      S2A    FE3    HS2A   .
 CLF      HS2A   S2A    .      END
 CLF      FE1    S1     .    ADD
 CLF      FE1    S2A    .    ADD
 CLF      FE2    S1     .    ADD
 CLF      FE2    S2A    .    ADD
 CLF      FE3    S4A    .    ADD
 CLF      S1     FE5    .    ADD
 CLF      S1     FE6    .    ADD
 CLF      FE5    S2B    .    ADD
 CLF      FE6    S2B    .    ADD
 CLF      FE7    S3B    .    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
 CLF      FE1    S1        single      2.300    0.020
 CLF      FE1    S2A       single      2.135    0.020
 CLF      FE1    S3A       single      2.135    0.020
 CLF      FE2    S1        single      2.300    0.020
 CLF      FE2    S2A       single      2.135    0.020
 CLF      FE2    S4A       single      2.135    0.020
 CLF      S2A    FE3       single      2.135    0.020
 CLF      FE3    S4A       single      2.135    0.020
 CLF      FE3    S3A       single      2.135    0.020
 CLF      FE4    S1        single      2.300    0.020
 CLF      S4A    FE4       single      2.135    0.020
 CLF      S3A    FE4       single      2.135    0.020
 CLF      S1     FE5       single      2.300    0.020
 CLF      S1     FE6       single      2.300    0.020
 CLF      S1     FE8       single      2.300    0.020
 CLF      FE5    S2B       single      2.135    0.020
 CLF      FE5    S4B       single      2.135    0.020
 CLF      FE6    S2B       single      2.135    0.020
 CLF      FE6    S3B       single      2.135    0.020
 CLF      S2B    FE7       single      2.135    0.020
 CLF      FE7    S3B       single      2.135    0.020
 CLF      FE7    S4B       single      2.135    0.020
 CLF      S3B    FE8       single      2.135    0.020
 CLF      FE8    S4B       single      2.135    0.020
 CLF      HS2A   S2A       single      1.234    0.020
 CLF      HS4A   S4A       single      1.234    0.020
 CLF      HS3A   S3A       single      1.234    0.020
 CLF      HS2B   S2B       single      1.234    0.020
 CLF      HS3B   S3B       single      1.234    0.020
 CLF      S4B    HS4B      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
 CLF      HS4B   S4B    FE5     109.500    3.000
 CLF      HS4B   S4B    FE7     109.500    3.000
 CLF      HS4B   S4B    FE8     109.500    3.000
 CLF      FE5    S4B    FE7     109.500    3.000
 CLF      FE5    S4B    FE8     109.500    3.000
 CLF      FE7    S4B    FE8     109.500    3.000
 CLF      S4B    FE5    S1       90.000    3.000
 CLF      S4B    FE5    S2B      90.000    3.000
 CLF      S1     FE5    S2B      90.000    3.000
 CLF      S4B    FE7    S2B      90.000    3.000
 CLF      S4B    FE7    S3B      90.000    3.000
 CLF      S2B    FE7    S3B      90.000    3.000
 CLF      FE7    S2B    HS2B    109.500    3.000
 CLF      FE7    S2B    FE5     109.500    3.000
 CLF      FE7    S2B    FE6     109.500    3.000
 CLF      FE5    S2B    FE6     109.500    3.000
 CLF      HS2B   S2B    FE5     109.500    3.000
 CLF      HS2B   S2B    FE6     109.500    3.000
 CLF      S4B    FE8    S3B      90.000    3.000
 CLF      S4B    FE8    S1       90.000    3.000
 CLF      S3B    FE8    S1       90.000    3.000
 CLF      FE8    S3B    HS3B    109.500    3.000
 CLF      FE8    S3B    FE6     109.500    3.000
 CLF      FE8    S3B    FE7     109.500    3.000
 CLF      HS3B   S3B    FE6     109.500    3.000
 CLF      HS3B   S3B    FE7     109.500    3.000
 CLF      FE6    S3B    FE7     109.500    3.000
 CLF      S3B    FE6    S1       90.000    3.000
 CLF      S3B    FE6    S2B      90.000    3.000
 CLF      S1     FE6    S2B      90.000    3.000
 CLF      FE8    S1     FE4      90.000    3.000
 CLF      FE8    S1     FE1      90.000    3.000
 CLF      FE8    S1     FE2      90.000    3.000
 CLF      FE8    S1     FE5      90.000    3.000
 CLF      FE8    S1     FE6      90.000    3.000
 CLF      FE1    S1     FE2      90.000    3.000
 CLF      FE1    S1     FE5      90.000    3.000
 CLF      FE2    S1     FE5      90.000    3.000
 CLF      FE1    S1     FE6      90.000    3.000
 CLF      FE2    S1     FE6      90.000    3.000
 CLF      FE5    S1     FE6      90.000    3.000
 CLF      FE4    S1     FE1      90.000    3.000
 CLF      FE4    S1     FE2      90.000    3.000
 CLF      FE4    S1     FE5      90.000    3.000
 CLF      FE4    S1     FE6      90.000    3.000
 CLF      S1     FE4    S4A      90.000    3.000
 CLF      S1     FE4    S3A      90.000    3.000
 CLF      S4A    FE4    S3A      90.000    3.000
 CLF      FE4    S4A    HS4A    109.500    3.000
 CLF      FE4    S4A    FE2     109.500    3.000
 CLF      FE4    S4A    FE3     109.500    3.000
 CLF      HS4A   S4A    FE2     109.500    3.000
 CLF      HS4A   S4A    FE3     109.500    3.000
 CLF      FE2    S4A    FE3     109.500    3.000
 CLF      S4A    FE2    S1       90.000    3.000
 CLF      S4A    FE2    S2A      90.000    3.000
 CLF      S1     FE2    S2A      90.000    3.000
 CLF      FE4    S3A    HS3A    109.500    3.000
 CLF      FE4    S3A    FE1     109.500    3.000
 CLF      FE4    S3A    FE3     109.500    3.000
 CLF      HS3A   S3A    FE1     109.500    3.000
 CLF      HS3A   S3A    FE3     109.500    3.000
 CLF      FE1    S3A    FE3     109.500    3.000
 CLF      S3A    FE1    S1       90.000    3.000
 CLF      S3A    FE1    S2A      90.000    3.000
 CLF      S1     FE1    S2A     120.000    3.000
 CLF      S3A    FE3    S2A      90.000    3.000
 CLF      S3A    FE3    S4A      90.000    3.000
 CLF      S2A    FE3    S4A      90.000    3.000
 CLF      FE3    S2A    HS2A    109.500    3.000
 CLF      FE3    S2A    FE1     109.500    3.000
 CLF      FE3    S2A    FE2     109.500    3.000
 CLF      FE1    S2A    FE2     109.500    3.000
 CLF      HS2A   S2A    FE1     109.500    3.000
 CLF      HS2A   S2A    FE2     109.500    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
 CLF      var_1    HS4B   S4B    FE5    S1       175.000   20.000   1
 CLF      var_2    S4B    FE5    S2B    FE7      -19.444   20.000   1
 CLF      var_3    FE5    S4B    FE7    S2B        0.000   20.000   1
 CLF      var_4    FE8    S3B    FE7    S4B        0.000   20.000   1
 CLF      var_5    FE5    S2B    FE7    S4B        0.000   20.000   1
 CLF      var_6    HS4B   S4B    FE8    S1       175.000   20.000   1
 CLF      var_7    S4B    FE8    S3B    FE6       97.014   20.000   1
 CLF      var_8    FE8    S3B    FE6    S1        22.933   20.000   1
 CLF      var_9    S3B    FE6    S2B    FE7       19.261   20.000   1
 CLF      var_10   S4B    FE8    S1     FE4       34.332   20.000   1
 CLF      var_11   FE8    S1     FE5    S4B       24.527   20.000   1
 CLF      var_12   FE8    S1     FE6    S3B      -22.680   20.000   1
 CLF      var_13   FE8    S1     FE4    S3A      153.477   20.000   1
 CLF      var_14   S1     FE4    S4A    FE2       25.801   20.000   1
 CLF      var_15   FE4    S4A    FE2    S1       -24.164   20.000   1
 CLF      var_16   S4A    FE2    S1     FE8      -99.443   20.000   1
 CLF      var_17   S4A    FE2    S2A    FE3      -19.425   20.000   1
 CLF      var_18   S1     FE4    S3A    FE3     -107.385   20.000   1
 CLF      var_19   FE4    S3A    FE1    S1         0.000   20.000   1
 CLF      var_20   FE4    S1     FE1    S3A        0.000   20.000   1
 CLF      var_21   FE3    S2A    FE1    S3A        0.000   20.000   1
 CLF      var_22   FE1    S3A    FE3    S2A        0.000   20.000   1
 CLF      var_23   FE4    S4A    FE3    S3A        0.000   20.000   1
 CLF      var_24   FE1    S2A    FE3    S3A        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
_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
 CLF      chir_01  S1     FE1    FE2    FE4       negativ
                   .      .      .      .      .
 CLF      chir_02  S2A    FE1    FE2    FE3       positiv
                   .      .      .      .      .
 CLF      chir_03  S4A    FE2    FE3    FE4       negativ
                   .      .      .      .      .
 CLF      chir_04  S3A    FE1    FE3    FE4       positiv
                   .      .      .      .      .
 CLF      chir_05  S2B    FE5    FE6    FE7       negativ
                   .      .      .      .      .
 CLF      chir_06  S3B    FE6    FE7    FE8       positiv
                   .      .      .      .      .
 CLF      chir_07  S4B    FE5    FE7    FE8       negativ
                   .      .      .      .      .
 CLF      chir_08  FE1    S3A    .      S1        cross3
                   S2A    .      .      .      .
 CLF      chir_09  FE2    S4A    S1     S2A       both
                   .      .      .      .      .
 CLF      chir_10  FE3    S3A    .      S2A       cross4
                   S4A    .      .      .      .
 CLF      chir_11  FE4    S1     S4A    S3A       both
                   .      .      .      .      .
 CLF      chir_12  FE5    S4B    S1     S2B       both
                   .      .      .      .      .
 CLF      chir_13  FE7    S4B    .      S2B       cross4
                   S3B    .      .      .      .
 CLF      chir_14  FE8    S4B    S3B    S1        both
                   .      .      .      .      .
# ------------------------------------------------------
