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
FPA      FPA 'bromo(difluoro)acetic acid          ' non-polymer         7   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FPA
#
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
 FPA           BR1    BR   BR        0.000      0.000    0.000    0.000
 FPA           C1     C    CT        0.000     -1.876    0.588    0.000
 FPA           F1     F    F         0.000     -2.124    1.357   -1.142
 FPA           F2     F    F         0.000     -2.124    1.357    1.142
 FPA           C2     C    C         0.000     -2.781   -0.618    0.000
 FPA           O1     O    OC       -0.500     -2.290   -1.768    0.000
 FPA           O2     O    OC       -0.500     -4.023   -0.468    0.000
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
 FPA      BR1    n/a    C1     START
 FPA      C1     BR1    C2     .
 FPA      F1     C1     .      .
 FPA      F2     C1     .      .
 FPA      C2     C1     O2     .
 FPA      O1     C2     .      .
 FPA      O2     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
 FPA      F1     C1        single      1.320    0.020
 FPA      F2     C1        single      1.320    0.020
 FPA      C2     C1        single      1.507    0.020
 FPA      C1     BR1       single      2.012    0.020
 FPA      O1     C2        deloc       1.250    0.020
 FPA      O2     C2        deloc       1.250    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
 FPA      BR1    C1     F1      109.500    3.000
 FPA      BR1    C1     F2      109.500    3.000
 FPA      BR1    C1     C2      109.500    3.000
 FPA      F1     C1     F2      109.470    3.000
 FPA      F1     C1     C2      109.470    3.000
 FPA      F2     C1     C2      109.470    3.000
 FPA      C1     C2     O1      118.500    3.000
 FPA      C1     C2     O2      118.500    3.000
 FPA      O1     C2     O2      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
 FPA      var_1    BR1    C1     C2     O2       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
 FPA      chir_01  C1     F1     F2     C2        negativ
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
 FPA      plan-1    C2        0.020
 FPA      plan-1    C1        0.000
 FPA      plan-1    O1        0.000
 FPA      plan-1    O2        0.000
# ------------------------------------------------------
