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
NFO      NFO 'NI-FE OXIDIZED ACTIVE CENTER        ' non-polymer        11   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFO
#
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
 NFO           O1     O    O         0.000      0.000    0.000    0.000
 NFO           C1     C    C1        0.000     -1.143    0.281    0.268
 NFO           H1     H    H         0.000     -1.383    0.704    1.229
 NFO           FE     FE   FE        0.000     -2.549   -0.027   -1.032
 NFO           O4     O    O2        0.000     -3.579   -0.732    0.250
 NFO           NI     NI   NI        0.000     -5.410    0.051    0.018
 NFO           C3     C    C1        0.000     -1.432    0.736   -2.421
 NFO           H3     H    H         0.000     -0.893    1.650   -2.237
 NFO           O3     O    O         0.000     -1.341    0.186   -3.493
 NFO           C2     C    CSP       0.000     -3.954   -0.336   -2.332
 NFO           N2     N    NS        0.000     -4.777   -0.517   -3.093
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
 NFO      O1     n/a    C1     START
 NFO      C1     O1     FE     .
 NFO      H1     C1     .      .
 NFO      FE     C1     C2     .
 NFO      O4     FE     NI     .
 NFO      NI     O4     .      .
 NFO      C3     FE     O3     .
 NFO      H3     C3     .      .
 NFO      O3     C3     .      .
 NFO      C2     FE     N2     .
 NFO      N2     C2     .      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
 NFO      NI     O4        single      2.035    0.020
 NFO      C3     FE        single      1.900    0.020
 NFO      C2     FE        single      1.825    0.020
 NFO      FE     C1        single      1.900    0.020
 NFO      O4     FE        single      1.870    0.020
 NFO      O3     C3        double      1.220    0.020
 NFO      H3     C3        single      1.077    0.020
 NFO      N2     C2        triple      1.158    0.020
 NFO      C1     O1        double      1.220    0.020
 NFO      H1     C1        single      1.077    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
 NFO      O1     C1     H1      123.000    3.000
 NFO      O1     C1     FE      120.000    3.000
 NFO      H1     C1     FE      120.000    3.000
 NFO      C1     FE     O4       90.000    3.000
 NFO      C1     FE     C3       90.000    3.000
 NFO      C1     FE     C2      180.000    3.000
 NFO      O4     FE     C3      180.000    3.000
 NFO      O4     FE     C2       90.000    3.000
 NFO      C3     FE     C2       90.000    3.000
 NFO      FE     O4     NI      120.000    3.000
 NFO      FE     C3     H3      120.000    3.000
 NFO      FE     C3     O3      120.000    3.000
 NFO      H3     C3     O3      123.000    3.000
 NFO      FE     C2     N2      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
 NFO      var_1    O1     C1     FE     O4         0.000   20.000   1
 NFO      var_2    NI     O4     FE     C1         0.000   20.000   1
 NFO      var_3    H3     C3     FE     C1         0.000   20.000   1
 NFO      var_4    N2     C2     FE     C1       180.000   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
 NFO      chir_01  FE     C1     C2     O4        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
 NFO      plan-1    C3        0.020
 NFO      plan-1    FE        0.020
 NFO      plan-1    O3        0.020
 NFO      plan-1    H3        0.020
 NFO      plan-2    C1        0.020
 NFO      plan-2    FE        0.020
 NFO      plan-2    O1        0.020
 NFO      plan-2    H1        0.020
# ------------------------------------------------------
