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
FNE      FNE '(MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARB' non-polymer         9   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FNE
#
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
 FNE           O3     O    O         0.000     24.822   46.959    2.192
 FNE           C3     C    CSP       0.000     25.087   47.044    3.285
 FNE           FE     FE   FE        0.000     26.039   47.154    4.841
 FNE           S4     S    S2        0.000     27.411   48.677    3.968
 FNE           NI     NI   NI        0.000     28.952   47.577    4.461
 FNE           C1     C    CSP       0.000     24.949   45.925    5.686
 FNE           O1     O    O         0.000     23.998   45.476    6.048
 FNE           C2     C    CSP       0.000     24.982   48.575    5.420
 FNE           O2     O    O         0.000     24.314   49.485    5.364
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
 FNE      O3     n/a    C3     START
 FNE      C3     O3     FE     .
 FNE      FE     C3     C2     .
 FNE      S4     FE     NI     .
 FNE      NI     S4     .      .
 FNE      C1     FE     O1     .
 FNE      O1     C1     .      .
 FNE      C2     FE     O2     .
 FNE      O2     C2     .      END
 FNE      NI     FE     .    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
 FNE      NI     FE        single      2.635    0.020
 FNE      NI     S4        single      2.400    0.020
 FNE      C1     FE        single      1.825    0.020
 FNE      C2     FE        single      1.825    0.020
 FNE      FE     C3        single      1.825    0.020
 FNE      S4     FE        single      2.235    0.020
 FNE      O1     C1        triple      1.130    0.020
 FNE      O2     C2        triple      1.130    0.020
 FNE      C3     O3        triple      1.130    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
 FNE      O3     C3     FE      180.000    3.000
 FNE      C3     FE     S4       90.000    3.000
 FNE      C3     FE     C1       90.000    3.000
 FNE      C3     FE     C2       90.000    3.000
 FNE      C3     FE     NI       90.000    3.000
 FNE      S4     FE     C1      180.000    3.000
 FNE      S4     FE     C2       90.000    3.000
 FNE      C1     FE     C2       90.000    3.000
 FNE      S4     FE     NI       58.362    3.000
 FNE      C1     FE     NI       90.000    3.000
 FNE      C2     FE     NI       90.000    3.000
 FNE      FE     S4     NI       69.186    3.000
 FNE      S4     NI     FE       52.452    3.000
 FNE      FE     C1     O1      180.000    3.000
 FNE      FE     C2     O2      180.000    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
 FNE      var_1    O3     C3     FE     C2       133.642   20.000   1
 FNE      var_2    C3     FE     S4     NI      -126.244   20.000   1
 FNE      var_3    S4     NI     FE     C3        62.162   20.000   1
 FNE      var_4    C3     FE     C1     O1       -53.275   20.000   1
 FNE      var_5    C3     FE     C2     O2       -28.010   20.000   1
# ------------------------------------------------------
