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
OFO      OFO 'HYDROXY DIIRON-OXO MOIETY           ' non-polymer         5   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OFO
#
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
 OFO           OH     O    OH1       0.000      0.000    0.000    0.000
 OFO           HO     H    H         0.000      0.840    0.000   -0.434
 OFO           FE2    FE   FE        0.000     -1.467    0.000   -1.026
 OFO           O      O    O2        0.000     -2.932    0.000   -2.053
 OFO           FE1    FE   FE        0.000     -2.373    0.000   -3.753
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
 OFO      OH     n/a    FE2    START
 OFO      HO     OH     .      .
 OFO      FE2    OH     O      .
 OFO      O      FE2    FE1    .
 OFO      FE1    O      .      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
 OFO      FE1    O         single      1.870    0.020
 OFO      O      FE2       single      1.870    0.020
 OFO      FE2    OH        single      1.970    0.020
 OFO      HO     OH        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
 OFO      HO     OH     FE2     120.000    3.000
 OFO      OH     FE2    O       180.000    3.000
 OFO      FE2    O      FE1     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
 OFO      var_1    HO     OH     FE2    O        180.000   20.000   1
 OFO      var_2    FE1    O      FE2    OH       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
 OFO      chir_01  FE2    OH     O      .         cross0
# ------------------------------------------------------
