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
NFS      NFS 'FE(4)-NI(1)-S(5) CLUSTER            ' non-polymer        14  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFS
#
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
 NFS           HS5    H    H         0.000      0.000    0.000    0.000
 NFS           S5     S    ST        0.000     -0.890    0.342    0.782
 NFS           FE2    FE   FE        0.000     -1.010   -0.165    3.035
 NFS           NI1    NI   NI        0.000     -2.299    2.217    0.567
 NFS           S2     S    S2        0.000     -3.338    4.215    1.199
 NFS           FE1    FE   FE        0.000     -2.007    3.538    3.042
 NFS           FE3    FE   FE        0.000     -2.833   -0.610    1.028
 NFS           S4     S    ST        0.000     -2.843   -1.647    3.152
 NFS           HS4    H    H         0.000     -3.128   -2.737    3.655
 NFS           FE4    FE   FE        0.000     -3.608    0.634    3.205
 NFS           S3     S    ST        0.000     -4.252    1.080    0.968
 NFS           HS3    H    H         0.000     -5.368    1.182    0.453
 NFS           S1     S    ST        0.000     -1.908    1.629    4.281
 NFS           HS1    H    H         0.000     -1.847    1.658    5.512
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
 NFS      HS5    n/a    S5     START
 NFS      S5     HS5    FE3    .
 NFS      FE2    S5     .      .
 NFS      NI1    S5     S2     .
 NFS      S2     NI1    FE1    .
 NFS      FE1    S2     .      .
 NFS      FE3    S5     S4     .
 NFS      S4     FE3    FE4    .
 NFS      HS4    S4     .      .
 NFS      FE4    S4     S1     .
 NFS      S3     FE4    HS3    .
 NFS      HS3    S3     .      .
 NFS      S1     FE4    HS1    .
 NFS      HS1    S1     .      END
 NFS      NI1    S3     .    ADD
 NFS      FE1    S1     .    ADD
 NFS      FE2    S1     .    ADD
 NFS      FE2    S4     .    ADD
 NFS      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
 NFS      S2     NI1       single      2.400    0.020
 NFS      NI1    S3        single      2.300    0.020
 NFS      NI1    S5        single      2.300    0.020
 NFS      FE1    S1        single      2.135    0.020
 NFS      FE1    S2        single      2.235    0.020
 NFS      FE2    S1        single      2.135    0.020
 NFS      FE2    S4        single      2.135    0.020
 NFS      FE2    S5        single      2.135    0.020
 NFS      FE3    S3        single      2.135    0.020
 NFS      S4     FE3       single      2.135    0.020
 NFS      FE3    S5        single      2.135    0.020
 NFS      S1     FE4       single      2.135    0.020
 NFS      S3     FE4       single      2.135    0.020
 NFS      FE4    S4        single      2.135    0.020
 NFS      HS1    S1        single      1.234    0.020
 NFS      HS3    S3        single      1.234    0.020
 NFS      HS4    S4        single      1.234    0.020
 NFS      S5     HS5       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
 NFS      HS5    S5     FE2     109.500    3.000
 NFS      HS5    S5     NI1     109.500    3.000
 NFS      HS5    S5     FE3     109.500    3.000
 NFS      FE2    S5     NI1     109.500    3.000
 NFS      FE2    S5     FE3     109.500    3.000
 NFS      NI1    S5     FE3     109.500    3.000
 NFS      S5     FE2    S1      120.000    3.000
 NFS      S5     FE2    S4       90.000    3.000
 NFS      S1     FE2    S4       90.000    3.000
 NFS      S5     NI1    S2      144.000    3.000
 NFS      S5     NI1    S3       90.000    3.000
 NFS      S2     NI1    S3       90.000    3.000
 NFS      NI1    S2     FE1      73.534    3.000
 NFS      S2     FE1    S1      144.000    3.000
 NFS      S5     FE3    S4       90.000    3.000
 NFS      S5     FE3    S3       90.000    3.000
 NFS      S4     FE3    S3       90.000    3.000
 NFS      FE3    S4     HS4     109.500    3.000
 NFS      FE3    S4     FE4     109.500    3.000
 NFS      FE3    S4     FE2     109.500    3.000
 NFS      HS4    S4     FE4     109.500    3.000
 NFS      HS4    S4     FE2     109.500    3.000
 NFS      FE4    S4     FE2     109.500    3.000
 NFS      S4     FE4    S3       90.000    3.000
 NFS      S4     FE4    S1       90.000    3.000
 NFS      S3     FE4    S1      120.000    3.000
 NFS      FE4    S3     HS3     109.500    3.000
 NFS      FE4    S3     NI1     109.500    3.000
 NFS      FE4    S3     FE3     109.500    3.000
 NFS      NI1    S3     FE3     109.500    3.000
 NFS      HS3    S3     NI1     109.500    3.000
 NFS      HS3    S3     FE3     109.500    3.000
 NFS      FE4    S1     HS1     109.500    3.000
 NFS      FE4    S1     FE1     109.500    3.000
 NFS      FE4    S1     FE2     109.500    3.000
 NFS      FE1    S1     FE2     109.500    3.000
 NFS      HS1    S1     FE1     109.500    3.000
 NFS      HS1    S1     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
 NFS      var_1    FE3    S5     FE2    S4         0.000   20.000   1
 NFS      var_2    FE1    S1     FE2    S5         0.000   20.000   1
 NFS      var_3    FE3    S4     FE2    S5         0.000   20.000   1
 NFS      var_4    FE2    S5     NI1    S2         0.000   20.000   1
 NFS      var_5    FE4    S3     NI1    S5         0.000   20.000   1
 NFS      var_6    FE1    S2     NI1    S5         0.000   20.000   1
 NFS      var_7    NI1    S2     FE1    S1         0.000   20.000   1
 NFS      var_8    FE2    S1     FE1    S2         0.000   20.000   1
 NFS      var_9    HS5    S5     FE3    S4       175.000   20.000   1
 NFS      var_10   S5     FE3    S3     FE4      -90.000   20.000   1
 NFS      var_11   S5     FE3    S4     FE4       90.000   20.000   1
 NFS      var_12   FE3    S4     FE4    S3         0.000   20.000   1
 NFS      var_13   FE3    S3     FE4    S4         0.000   20.000   1
 NFS      var_14   HS1    S1     FE4    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
 NFS      chir_01  S1     FE1    FE2    FE4       positiv
                   .      .      .      .      .
 NFS      chir_02  S3     NI1    FE3    FE4       negativ
                   .      .      .      .      .
 NFS      chir_03  S4     FE2    FE3    FE4       positiv
                   .      .      .      .      .
 NFS      chir_04  S5     NI1    FE2    FE3       negativ
                   .      .      .      .      .
 NFS      chir_05  NI1    S3     .      S5        cross5
                   .      S2     .      .      .
 NFS      chir_06  FE1    .      .      S2        cross5
                   .      S1     .      .      .
 NFS      chir_07  FE2    S4     .      S5        cross3
                   S1     .      .      .      .
 NFS      chir_08  FE3    S5     S4     S3        both
                   .      .      .      .      .
 NFS      chir_09  FE4    S4     .      S3        cross3
                   S1     .      .      .      .
# ------------------------------------------------------
