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
WCC      WCC 'FE(3)-NI(1)-S(4) CLUSTER            ' non-polymer        12   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WCC
#
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
 WCC           HS4    H    H         0.000      0.000    0.000    0.000
 WCC           S4     S    ST        0.000     -1.164    0.027    0.406
 WCC           NI     NI   NI        0.000     -3.080    0.012   -0.898
 WCC           FE3    FE   FE        0.000     -2.677    1.624    0.003
 WCC           FE1    FE   FE        0.000     -2.678   -1.623    0.235
 WCC           S3     S    ST        0.000     -3.769   -2.065   -1.694
 WCC           HS3    H    H         0.000     -3.450   -2.714   -2.694
 WCC           FE4    FE   FE        0.000     -5.074   -0.255   -1.429
 WCC           S2     S    ST        0.000     -4.073    0.025    0.466
 WCC           HS2    H    H         0.000     -4.748    0.098    1.495
 WCC           S1     S    ST        0.000     -4.358    1.882   -1.475
 WCC           HS1    H    H         0.000     -4.178    2.469   -2.545
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
 WCC      HS4    n/a    S4     START
 WCC      S4     HS4    FE1    .
 WCC      NI     S4     .      .
 WCC      FE3    S4     .      .
 WCC      FE1    S4     S3     .
 WCC      S3     FE1    FE4    .
 WCC      HS3    S3     .      .
 WCC      FE4    S3     S1     .
 WCC      S2     FE4    HS2    .
 WCC      HS2    S2     .      .
 WCC      S1     FE4    HS1    .
 WCC      HS1    S1     .      END
 WCC      NI     S1     .    ADD
 WCC      NI     S3     .    ADD
 WCC      FE1    S2     .    ADD
 WCC      FE3    S1     .    ADD
 WCC      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
 WCC      NI     S1        single      2.300    0.020
 WCC      NI     S3        single      2.300    0.020
 WCC      NI     S4        single      2.300    0.020
 WCC      FE1    S2        single      2.135    0.020
 WCC      S3     FE1       single      2.135    0.020
 WCC      FE1    S4        single      2.135    0.020
 WCC      FE3    S1        single      2.135    0.020
 WCC      FE3    S2        single      2.135    0.020
 WCC      FE3    S4        single      2.135    0.020
 WCC      S1     FE4       single      2.135    0.020
 WCC      S2     FE4       single      2.135    0.020
 WCC      FE4    S3        single      2.135    0.020
 WCC      HS1    S1        single      1.234    0.020
 WCC      HS2    S2        single      1.234    0.020
 WCC      HS3    S3        single      1.234    0.020
 WCC      S4     HS4       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
 WCC      HS4    S4     NI      109.500    3.000
 WCC      HS4    S4     FE3     109.500    3.000
 WCC      HS4    S4     FE1     109.500    3.000
 WCC      NI     S4     FE3     109.500    3.000
 WCC      NI     S4     FE1     109.500    3.000
 WCC      FE3    S4     FE1     109.500    3.000
 WCC      S4     NI     S1      120.000    3.000
 WCC      S4     NI     S3      120.000    3.000
 WCC      S1     NI     S3      120.000    3.000
 WCC      S4     FE3    S1      144.000    3.000
 WCC      S4     FE3    S2       90.000    3.000
 WCC      S1     FE3    S2       90.000    3.000
 WCC      S4     FE1    S3      120.000    3.000
 WCC      S4     FE1    S2       90.000    3.000
 WCC      S3     FE1    S2       90.000    3.000
 WCC      FE1    S3     HS3     109.500    3.000
 WCC      FE1    S3     FE4     109.500    3.000
 WCC      FE1    S3     NI      109.500    3.000
 WCC      HS3    S3     FE4     109.500    3.000
 WCC      HS3    S3     NI      109.500    3.000
 WCC      FE4    S3     NI      109.500    3.000
 WCC      S3     FE4    S2       90.000    3.000
 WCC      S3     FE4    S1      120.000    3.000
 WCC      S2     FE4    S1       90.000    3.000
 WCC      FE4    S2     HS2     109.500    3.000
 WCC      FE4    S2     FE1     109.500    3.000
 WCC      FE4    S2     FE3     109.500    3.000
 WCC      FE1    S2     FE3     109.500    3.000
 WCC      HS2    S2     FE1     109.500    3.000
 WCC      HS2    S2     FE3     109.500    3.000
 WCC      FE4    S1     HS1     109.500    3.000
 WCC      FE4    S1     NI      109.500    3.000
 WCC      FE4    S1     FE3     109.500    3.000
 WCC      NI     S1     FE3     109.500    3.000
 WCC      HS1    S1     NI      109.500    3.000
 WCC      HS1    S1     FE3     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
 WCC      var_1    FE3    S4     NI     S1         0.000   20.000   1
 WCC      var_2    FE3    S1     NI     S4         0.000   20.000   1
 WCC      var_3    FE4    S3     NI     S1         0.000   20.000   1
 WCC      var_4    NI     S4     FE3    S2         0.000   20.000   1
 WCC      var_5    NI     S1     FE3    S2         0.000   20.000   1
 WCC      var_6    FE1    S2     FE3    S4         0.000   20.000   1
 WCC      var_7    NI     S4     FE1    S2         0.000   20.000   1
 WCC      var_8    FE3    S2     FE1    S4         0.000   20.000   1
 WCC      var_9    FE4    S3     FE1    S2         0.000   20.000   1
 WCC      var_10   FE1    S3     FE4    S2         0.000   20.000   1
 WCC      var_11   FE1    S2     FE4    S3         0.000   20.000   1
 WCC      var_12   NI     S1     FE4    S3         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
 WCC      chir_01  S1     NI     FE3    FE4       positiv
                   .      .      .      .      .
 WCC      chir_02  S2     FE1    FE3    FE4       negativ
                   .      .      .      .      .
 WCC      chir_03  S3     NI     FE1    FE4       negativ
                   .      .      .      .      .
 WCC      chir_04  S4     NI     FE1    FE3       positiv
                   .      .      .      .      .
 WCC      chir_05  NI     .      .      S4        cross3
                   S1     S3     .      .      .
 WCC      chir_06  FE1    S2     .      S4        cross3
                   S3     .      .      .      .
 WCC      chir_07  FE3    S2     .      S4        cross5
                   .      .      S1     .      .
 WCC      chir_08  FE4    S2     .      S3        cross3
                   S1     .      .      .      .
# ------------------------------------------------------
