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
BRP      BRP '2-BROMO-2-PROPENE-1-OL              ' non-polymer        10   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BRP
#
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
 BRP           BR     BR   BR        0.000      0.000    0.000    0.000
 BRP           C2     C    C         0.000     -1.758    0.087    0.684
 BRP           C1     C    C2        0.000     -2.777   -0.222   -0.083
 BRP           H12    H    H         0.000     -3.777   -0.170    0.309
 BRP           H11    H    H         0.000     -2.608   -0.525   -1.100
 BRP           C3     C    CH2       0.000     -1.993    0.512    2.111
 BRP           H31    H    H         0.000     -3.064    0.502    2.322
 BRP           H32    H    H         0.000     -1.604    1.521    2.259
 BRP           O      O    OH1       0.000     -1.324   -0.391    2.992
 BRP           H      H    H         0.000     -1.475   -0.118    3.907
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
 BRP      BR     n/a    C2     START
 BRP      C2     BR     C3     .
 BRP      C1     C2     H11    .
 BRP      H12    C1     .      .
 BRP      H11    C1     .      .
 BRP      C3     C2     O      .
 BRP      H31    C3     .      .
 BRP      H32    C3     .      .
 BRP      O      C3     H      .
 BRP      H      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
 BRP      C1     C2        double      1.320    0.020
 BRP      H11    C1        single      1.077    0.020
 BRP      H12    C1        single      1.077    0.020
 BRP      C3     C2        single      1.510    0.020
 BRP      C2     BR        single      1.915    0.020
 BRP      O      C3        single      1.432    0.020
 BRP      H31    C3        single      1.092    0.020
 BRP      H32    C3        single      1.092    0.020
 BRP      H      O         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
 BRP      BR     C2     C1      120.000    3.000
 BRP      BR     C2     C3      120.000    3.000
 BRP      C1     C2     C3      120.000    3.000
 BRP      C2     C1     H12     120.000    3.000
 BRP      C2     C1     H11     120.000    3.000
 BRP      H12    C1     H11     120.000    3.000
 BRP      C2     C3     H31     109.470    3.000
 BRP      C2     C3     H32     109.470    3.000
 BRP      C2     C3     O       109.500    3.000
 BRP      H31    C3     H32     107.900    3.000
 BRP      H31    C3     O       109.470    3.000
 BRP      H32    C3     O       109.470    3.000
 BRP      C3     O      H       109.470    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
 BRP      CONST_1  BR     C2     C1     H11        0.088    0.000   0
 BRP      var_1    BR     C2     C3     O        -59.989   20.000   3
 BRP      var_2    C2     C3     O      H        179.984   20.000   1
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
 BRP      plan-1    C1        0.020
 BRP      plan-1    C2        0.020
 BRP      plan-1    H11       0.020
 BRP      plan-1    H12       0.020
 BRP      plan-1    C3        0.020
 BRP      plan-1    BR        0.020
# ------------------------------------------------------
