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
NFV      NFV 'NI-FE OXIDIZED ACTIVE CENTER        ' non-polymer         9   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFV
#
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
 NFV           N3     N    NS        0.000      0.000    0.000    0.000
 NFV           C3     C    CSP       0.000     -1.129    0.030    0.122
 NFV           FE     FE   FE        0.000     -3.057    0.082    0.330
 NFV           O4     O    O2        0.000     -3.483   -0.248    2.037
 NFV           NI     NI   NI        0.000     -2.865   -2.036    2.700
 NFV           C1     C    CSP       0.000     -3.714    1.838   -0.171
 NFV           O1     O    O         0.000     -3.530    2.255   -1.290
 NFV           C2     C    CSP       0.000     -3.867   -1.261   -0.810
 NFV           N2     N    NS        0.000     -4.343   -2.048   -1.478
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
 NFV      N3     n/a    C3     START
 NFV      C3     N3     FE     .
 NFV      FE     C3     C2     .
 NFV      O4     FE     NI     .
 NFV      NI     O4     .      .
 NFV      C1     FE     O1     .
 NFV      O1     C1     .      .
 NFV      C2     FE     N2     .
 NFV      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
 NFV      C2     FE        single      1.825    0.020
 NFV      O4     FE        single      1.870    0.020
 NFV      C1     FE        single      1.825    0.020
 NFV      O1     C1        triple      1.130    0.020
 NFV      N2     C2        triple      1.158    0.020
 NFV      FE     C3        single      1.825    0.020
 NFV      C3     N3        triple      1.158    0.020
 NFV      NI     O4        single      2.035    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
 NFV      N3     C3     FE      180.000    3.000
 NFV      C3     FE     O4       90.000    3.000
 NFV      C3     FE     C1       90.000    3.000
 NFV      C3     FE     C2       90.000    3.000
 NFV      O4     FE     C1       90.000    3.000
 NFV      O4     FE     C2       90.000    3.000
 NFV      C1     FE     C2       90.000    3.000
 NFV      FE     O4     NI      120.000    3.000
 NFV      FE     C1     O1      180.000    3.000
 NFV      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
 NFV      var_1    N3     C3     FE     C2        67.127   20.000   1
 NFV      var_2    C3     FE     O4     NI       -59.997   20.000   1
 NFV      var_3    C3     FE     C1     O1        59.963   20.000   1
 NFV      var_4    C3     FE     C2     N2      -141.510   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
 NFV      chir_01  FE     C3     O4     C1        both
# ------------------------------------------------------
