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
NFE      NFE 'NI-FE ACTIVE CENTER                 ' non-polymer        10   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFE
#
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
 NFE           O2     O    O         0.000      0.000    0.000    0.000
 NFE           C2     C    CSP       0.000     -1.146   -0.251    0.289
 NFE           FE     FE   FE        0.000     -2.741   -0.601    0.694
 NFE           S4     S    S2        0.000     -2.058   -1.622    2.507
 NFE           NI     NI   NI        0.000     -0.893    0.254    3.644
 NFE           C1     C    CSP       0.000     -3.451   -2.031    0.158
 NFE           O1     O    O         0.000     -3.960   -3.056   -0.228
 NFE           S3     S    S2        0.000     -3.424    0.417   -1.119
 NFE           O3     O    OH1       0.000     -2.876    1.813   -0.861
 NFE           HO3    H    H         0.000     -3.042    2.463   -1.518
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
 NFE      O2     n/a    C2     START
 NFE      C2     O2     FE     .
 NFE      FE     C2     S3     .
 NFE      S4     FE     NI     .
 NFE      NI     S4     .      .
 NFE      C1     FE     O1     .
 NFE      O1     C1     .      .
 NFE      S3     FE     O3     .
 NFE      O3     S3     HO3    .
 NFE      HO3    O3     .      END
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
 NFE      NI     S4        single      2.400    0.020
 NFE      C1     FE        double      1.825    0.020
 NFE      FE     C2        double      1.825    0.020
 NFE      S3     FE        single      2.235    0.020
 NFE      S4     FE        single      2.235    0.020
 NFE      O1     C1        double      1.130    0.020
 NFE      C2     O2        double      1.130    0.020
 NFE      O3     S3        single      1.734    0.020
 NFE      HO3    O3        single      0.967    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
 NFE      O2     C2     FE      180.000    3.000
 NFE      C2     FE     S4       90.000    3.000
 NFE      C2     FE     C1      120.000    3.000
 NFE      C2     FE     S3       90.000    3.000
 NFE      S4     FE     C1       90.000    3.000
 NFE      S4     FE     S3      180.000    3.000
 NFE      C1     FE     S3       90.000    3.000
 NFE      FE     S4     NI       99.996    3.000
 NFE      FE     C1     O1      180.000    3.000
 NFE      FE     S3     O3       99.987    3.000
 NFE      S3     O3     HO3     120.000    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
 NFE      var_1    O2     C2     FE     S4       180.000   20.000   1
 NFE      var_2    NI     S4     FE     C2         0.000   20.000   1
 NFE      var_3    O1     C1     FE     S4       180.000   20.000   1
 NFE      var_4    O3     S3     FE     C2         0.000   20.000   1
 NFE      var_5    FE     S3     O3     HO3     -179.960   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
 NFE      chir_01  FE     S4     S3     C2        cross3
                   C1     .      .      .      .
# ------------------------------------------------------
