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
NFR      NFR 'NI-FE REDUCED ACTIVE CENTER         ' non-polymer        10   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFR
#
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
 NFR           O1     O    O         0.000      0.000    0.000    0.000
 NFR           C1     C    C1        0.000     -1.016   -0.391   -0.522
 NFR           H1     H    H         0.000     -0.967   -1.092   -1.338
 NFR           FE     FE   FE        0.000     -2.737    0.245    0.108
 NFR           NI     NI   NI        0.000     -1.958   -0.115    2.603
 NFR           C3     C    C1        0.000     -3.309    0.510   -1.727
 NFR           H3     H    H         0.000     -2.648    0.983   -2.434
 NFR           O3     O    O         0.000     -4.406    0.146   -2.076
 NFR           C2     C    CSP       0.000     -4.457    0.881    0.737
 NFR           N2     N    NS        0.000     -5.466    1.254    1.105
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
 NFR      O1     n/a    C1     START
 NFR      C1     O1     FE     .
 NFR      H1     C1     .      .
 NFR      FE     C1     C2     .
 NFR      NI     FE     .      .
 NFR      C3     FE     O3     .
 NFR      H3     C3     .      .
 NFR      O3     C3     .      .
 NFR      C2     FE     N2     .
 NFR      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
 NFR      NI     FE        single      2.635    0.020
 NFR      C3     FE        single      1.900    0.020
 NFR      C2     FE        single      1.825    0.020
 NFR      FE     C1        single      1.900    0.020
 NFR      O3     C3        double      1.220    0.020
 NFR      H3     C3        single      1.077    0.020
 NFR      N2     C2        triple      1.158    0.020
 NFR      C1     O1        double      1.220    0.020
 NFR      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
 NFR      O1     C1     H1      123.000    3.000
 NFR      O1     C1     FE      120.000    3.000
 NFR      H1     C1     FE      120.000    3.000
 NFR      C1     FE     NI       90.000    3.000
 NFR      C1     FE     C3       90.000    3.000
 NFR      C1     FE     C2      180.000    3.000
 NFR      NI     FE     C3      180.000    3.000
 NFR      NI     FE     C2       90.000    3.000
 NFR      C3     FE     C2       90.000    3.000
 NFR      FE     C3     H3      120.000    3.000
 NFR      FE     C3     O3      120.000    3.000
 NFR      H3     C3     O3      123.000    3.000
 NFR      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
 NFR      var_1    O1     C1     FE     NI         0.000   20.000   1
 NFR      var_2    H3     C3     FE     C1         0.000   20.000   1
 NFR      var_3    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
 NFR      chir_01  FE     C1     C2     NI        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
 NFR      plan-1    C3        0.020
 NFR      plan-1    FE        0.020
 NFR      plan-1    O3        0.020
 NFR      plan-1    H3        0.020
 NFR      plan-2    C1        0.020
 NFR      plan-2    FE        0.020
 NFR      plan-2    O1        0.020
 NFR      plan-2    H1        0.020
# ------------------------------------------------------
