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
XCC      XCC 'FE(4)-NI(1)-S(4) CLUSTER            ' non-polymer        12   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XCC
#
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
 XCC           NI     NI   NI        0.000      0.000    0.000    0.000
 XCC           S1     S    ST        0.000     -2.227    1.100    0.070
 XCC           HS1    H    H         0.000     -2.171    1.291   -1.147
 XCC           FE4    FE   FE        0.000     -3.200   -0.847   -0.280
 XCC           S2     S    ST        0.000     -4.729    0.326   -1.323
 XCC           HS2    H    H         0.000     -4.887    0.434   -2.542
 XCC           S3     S    ST        0.000     -4.838   -2.269    0.111
 XCC           HS3    H    H         0.000     -5.023   -2.389   -1.102
 XCC           FE2    FE   FE        0.000     -3.411   -3.929    0.058
 XCC           FE1    FE   FE        0.000     -6.146   -0.493    0.136
 XCC           S4     S    S2        0.000     -6.382    1.631    0.689
 XCC           FE3    FE   FE        0.000     -4.272    1.925    0.106
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
 XCC      NI     n/a    S1     START
 XCC      S1     NI     FE4    .
 XCC      HS1    S1     .      .
 XCC      FE4    S1     S3     .
 XCC      S2     FE4    HS2    .
 XCC      HS2    S2     .      .
 XCC      S3     FE4    FE1    .
 XCC      HS3    S3     .      .
 XCC      FE2    S3     .      .
 XCC      FE1    S3     S4     .
 XCC      S4     FE1    FE3    .
 XCC      FE3    S4     .      END
 XCC      FE1    S2     .    ADD
 XCC      FE3    S1     .    ADD
 XCC      FE3    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
 XCC      FE1    S2        single      2.135    0.020
 XCC      S4     FE1       single      2.235    0.020
 XCC      FE1    S3        single      2.135    0.020
 XCC      FE2    S3        single      2.135    0.020
 XCC      FE3    S1        single      2.135    0.020
 XCC      FE3    S2        single      2.135    0.020
 XCC      FE3    S4        single      2.235    0.020
 XCC      FE4    S1        single      2.135    0.020
 XCC      S2     FE4       single      2.135    0.020
 XCC      S3     FE4       single      2.135    0.020
 XCC      S1     NI        single      2.300    0.020
 XCC      HS1    S1        single      1.234    0.020
 XCC      HS2    S2        single      1.234    0.020
 XCC      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
 XCC      NI     S1     HS1     109.500    3.000
 XCC      NI     S1     FE4     109.500    3.000
 XCC      NI     S1     FE3     109.500    3.000
 XCC      HS1    S1     FE4     109.500    3.000
 XCC      HS1    S1     FE3     109.500    3.000
 XCC      FE4    S1     FE3     109.500    3.000
 XCC      S1     FE4    S2       90.000    3.000
 XCC      S1     FE4    S3      144.000    3.000
 XCC      S2     FE4    S3       90.000    3.000
 XCC      FE4    S2     HS2     109.500    3.000
 XCC      FE4    S2     FE1     109.500    3.000
 XCC      FE4    S2     FE3     109.500    3.000
 XCC      FE1    S2     FE3     109.500    3.000
 XCC      HS2    S2     FE1     109.500    3.000
 XCC      HS2    S2     FE3     109.500    3.000
 XCC      FE4    S3     HS3     109.500    3.000
 XCC      FE4    S3     FE2     109.500    3.000
 XCC      FE4    S3     FE1     109.500    3.000
 XCC      HS3    S3     FE2     109.500    3.000
 XCC      HS3    S3     FE1     109.500    3.000
 XCC      FE2    S3     FE1     109.500    3.000
 XCC      S3     FE1    S4      144.000    3.000
 XCC      S3     FE1    S2       90.000    3.000
 XCC      S4     FE1    S2       90.000    3.000
 XCC      FE1    S4     FE3      87.693    3.000
 XCC      S4     FE3    S1      144.000    3.000
 XCC      S4     FE3    S2       90.000    3.000
 XCC      S1     FE3    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
 XCC      var_1    FE3    S1     FE4    S2         0.000   20.000   1
 XCC      var_2    FE1    S2     FE4    S1         0.000   20.000   1
 XCC      var_3    HS3    S3     FE4    S2         0.000   20.000   1
 XCC      var_4    FE4    S3     FE1    S2         0.000   20.000   1
 XCC      var_5    FE4    S2     FE1    S4         0.000   20.000   1
 XCC      var_6    FE3    S4     FE1    S2         0.000   20.000   1
 XCC      var_7    FE1    S4     FE3    S2         0.000   20.000   1
 XCC      var_8    FE4    S1     FE3    S2         0.000   20.000   1
 XCC      var_9    FE4    S2     FE3    S4         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
 XCC      chir_01  S2     FE1    FE3    FE4       negativ
                   .      .      .      .      .
 XCC      chir_02  FE1    S2     .      S3        cross5
                   .      .      S4     .      .
 XCC      chir_03  FE3    S2     .      S4        cross5
                   .      .      S1     .      .
 XCC      chir_04  FE4    S2     .      S1        cross5
                   .      .      S3     .      .
# ------------------------------------------------------
