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
NFC      NFC 'NI-FE ACTIVE CENTER A-FORM          ' non-polymer        12  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFC
#
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
 NFC           O5     O    O         0.000      0.000    0.000    0.000
 NFC           O4     O    O         0.000     -0.925   -0.307   -0.239
 NFC           NI     NI   NI        0.000     -1.322   -0.930   -2.101
 NFC           FE     FE   FE        0.000     -2.364   -0.289    1.133
 NFC           C3     C    C1        0.000     -3.768   -0.272    2.472
 NFC           H3     H    H         0.000     -4.254   -1.191    2.754
 NFC           O3     O    O         0.000     -4.096    0.768    2.990
 NFC           C2     C    CSP       0.000     -3.579    0.508   -0.152
 NFC           N2     N    NS        0.000     -4.291    0.974   -0.902
 NFC           C1     C    C1        0.000     -1.149   -1.086    2.418
 NFC           H1     H    H         0.000     -0.524   -1.914    2.127
 NFC           O1     O    O         0.000     -1.092   -0.654    3.544
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
 NFC      O5     n/a    O4     START
 NFC      O4     O5     FE     .
 NFC      NI     O4     .      .
 NFC      FE     O4     C1     .
 NFC      C3     FE     O3     .
 NFC      H3     C3     .      .
 NFC      O3     C3     .      .
 NFC      C2     FE     N2     .
 NFC      N2     C2     .      .
 NFC      C1     FE     O1     .
 NFC      H1     C1     .      .
 NFC      O1     C1     .      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
 NFC      NI     O4        single      1.940    0.020
 NFC      C3     FE        single      1.900    0.020
 NFC      C2     FE        single      1.825    0.020
 NFC      C1     FE        single      1.900    0.020
 NFC      FE     O4        single      2.040    0.020
 NFC      O3     C3        double      1.220    0.020
 NFC      H3     C3        single      1.077    0.020
 NFC      N2     C2        triple      1.158    0.020
 NFC      O1     C1        double      1.220    0.020
 NFC      H1     C1        single      1.077    0.020
 NFC      O4     O5        double      1.080    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
 NFC      O5     O4     NI      120.000    3.000
 NFC      O5     O4     FE      120.000    3.000
 NFC      NI     O4     FE      120.000    3.000
 NFC      O4     FE     C3      180.000    3.000
 NFC      O4     FE     C2       90.000    3.000
 NFC      O4     FE     C1       90.000    3.000
 NFC      C3     FE     C2       90.000    3.000
 NFC      C3     FE     C1       90.000    3.000
 NFC      C2     FE     C1      180.000    3.000
 NFC      FE     C3     H3      120.000    3.000
 NFC      FE     C3     O3      120.000    3.000
 NFC      H3     C3     O3      123.000    3.000
 NFC      FE     C2     N2      180.000    3.000
 NFC      FE     C1     H1      120.000    3.000
 NFC      FE     C1     O1      120.000    3.000
 NFC      H1     C1     O1      123.000    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
 NFC      var_1    O5     O4     FE     C2         0.000   20.000   1
 NFC      var_2    H3     C3     FE     C2         0.000   20.000   1
 NFC      var_3    N2     C2     FE     O4       180.000   20.000   1
 NFC      var_4    H1     C1     FE     O4         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
 NFC      chir_01  FE     O4     C3     C2        cross2
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 NFC      plan-1    C3        0.020
 NFC      plan-1    FE        0.020
 NFC      plan-1    O3        0.020
 NFC      plan-1    H3        0.020
 NFC      plan-2    C1        0.020
 NFC      plan-2    FE        0.020
 NFC      plan-2    O1        0.020
 NFC      plan-2    H1        0.020
# ------------------------------------------------------
