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
BPV      BPV 'Bromopyruvate                       ' non-polymer         9   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BPV
#
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
 BPV           O1     O    OC       -0.500      0.000    0.000    0.000
 BPV           C1     C    C         0.000     -0.726    1.019    0.000
 BPV           O2     O    OC       -0.500     -0.205    2.156    0.000
 BPV           C2     C    C         0.000     -2.209    0.879    0.000
 BPV           O3     O    O         0.000     -2.909    1.863    0.000
 BPV           C3     C    CH2       0.000     -2.836   -0.492    0.000
 BPV           H3A    H    H         0.000     -2.518   -1.037    0.891
 BPV           H3     H    H         0.000     -2.518   -1.037   -0.891
 BPV           BR     BR   BR        0.000     -4.794   -0.316    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
 BPV      O1     n/a    C1     START
 BPV      C1     O1     C2     .
 BPV      O2     C1     .      .
 BPV      C2     C1     C3     .
 BPV      O3     C2     .      .
 BPV      C3     C2     BR     .
 BPV      H3A    C3     .      .
 BPV      H3     C3     .      .
 BPV      BR     C3     .      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
 BPV      BR     C3        single      2.012    0.020
 BPV      C3     C2        single      1.510    0.020
 BPV      H3     C3        single      1.092    0.020
 BPV      H3A    C3        single      1.092    0.020
 BPV      O3     C2        double      1.220    0.020
 BPV      C2     C1        single      1.460    0.020
 BPV      C1     O1        deloc       1.250    0.020
 BPV      O2     C1        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
 BPV      O1     C1     O2      123.000    3.000
 BPV      O1     C1     C2      120.000    3.000
 BPV      O2     C1     C2      120.000    3.000
 BPV      C1     C2     O3      120.500    3.000
 BPV      C1     C2     C3      120.000    3.000
 BPV      O3     C2     C3      120.500    3.000
 BPV      C2     C3     H3A     109.470    3.000
 BPV      C2     C3     H3      109.470    3.000
 BPV      C2     C3     BR      109.500    3.000
 BPV      H3A    C3     H3      107.900    3.000
 BPV      H3A    C3     BR      109.500    3.000
 BPV      H3     C3     BR      109.500    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
 BPV      var_1    O1     C1     C2     C3         0.000   20.000   1
 BPV      var_2    C1     C2     C3     BR       180.000   20.000   3
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
 BPV      plan-1    C2        0.020
 BPV      plan-1    C3        0.020
 BPV      plan-1    O3        0.020
 BPV      plan-1    C1        0.020
 BPV      plan-2    C1        0.020
 BPV      plan-2    C2        0.020
 BPV      plan-2    O2        0.020
 BPV      plan-2    O1        0.020
# ------------------------------------------------------
