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
F3S      F3S 'FE3-S4 CLUSTER                      ' non-polymer         7   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_F3S
#
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
 F3S           S3     S    ST        0.000     -1.136   -0.000    0.456
 F3S           FE1    FE   FE        0.000     -2.422   -1.763    0.452
 F3S           FE4    FE   FE        0.000     -2.721    1.300   -0.292
 F3S           S2     S    S2        0.000     -3.482   -0.616   -1.140
 F3S           S4     S    S2        0.000     -2.363    2.349    1.644
 F3S           FE3    FE   FE        0.000     -1.583    0.463    2.541
 F3S           S1     S    S2        0.000     -1.966   -1.732    2.635
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
 F3S      FE1    S1        single      2.208    0.020
 F3S      FE1    S2        single      2.208    0.020
 F3S      FE1    S3        single      2.194    0.020
 F3S      S1     FE3       single      2.208    0.020
 F3S      FE3    S3        single      2.193    0.020
 F3S      FE3    S4        single      2.208    0.020
 F3S      S2     FE4       single      2.208    0.020
 F3S      FE4    S3        single      2.194    0.020
 F3S      S4     FE4       single      2.209    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
 F3S      FE1    S3     FE4      88.658    3.000
 F3S      FE1    S3     FE3      88.646    3.000
 F3S      FE4    S3     FE3      88.643    3.000
 F3S      S3     FE1    S1       83.262    3.000
 F3S      S3     FE1    S2       83.245    3.000
 F3S      S1     FE1    S2      146.844    3.000
 F3S      S3     FE4    S2       83.263    3.000
 F3S      S3     FE4    S4       83.264    3.000
 F3S      S2     FE4    S4      146.865    3.000
 F3S      FE4    S2     FE1      87.936    3.000
 F3S      FE4    S4     FE3      87.905    3.000
 F3S      S4     FE3    S1      146.895    3.000
 F3S      S4     FE3    S3       83.285    3.000
 F3S      S1     FE3    S3       83.273    3.000
 F3S      FE3    S1     FE1      87.920    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
 F3S      var_2    S3     FE1    S1     FE3       30.280   20.000   3
 F3S      var_3    S3     FE1    S2     FE4      -30.281   20.000   3
 F3S      var_5    S3     FE4    S2     FE1       30.281   20.000   3
 F3S      var_6    S3     FE4    S4     FE3      -30.282   20.000   3
 F3S      var_7    FE4    S4     FE3    S1       -36.354   20.000   3
 F3S      var_9    S4     FE3    S1     FE1       36.358   20.000   3
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
 F3S      chir_02  FE1    S3     .      S1        cross5
                   .      .      S2     .      .
 F3S      chir_03  FE3    S3     .      S4        cross5
                   .      .      S1     .      .
 F3S      chir_04  FE4    S3     .      S2        cross5
                   .      .      S4     .      .
# ------------------------------------------------------
