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
PBP      PBP '1-(4-BROMO-PHENYL)-ETHANONE         ' non-polymer        17  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBP
#
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
 PBP           O      O    O         0.000      0.000    0.000    0.000
 PBP           CR     C    C         0.000     -0.624    0.000   -1.039
 PBP           CH     C    CH3       0.000      0.107   -0.001   -2.357
 PBP           HH3    H    H         0.000     -0.157   -0.866   -2.908
 PBP           HH2    H    H         0.000     -0.157    0.863   -2.909
 PBP           HH1    H    H         0.000      1.152   -0.001   -2.182
 PBP           CG     C    CR6       0.000     -2.095    0.000   -1.015
 PBP           CD2    C    CR16      0.000     -2.818    0.004   -2.211
 PBP           HD2    H    H         0.000     -2.296    0.011   -3.161
 PBP           CE2    C    CR16      0.000     -4.195   -0.001   -2.180
 PBP           HE2    H    H         0.000     -4.757   -0.006   -3.106
 PBP           CZ     C    CR6       0.000     -4.864    0.000   -0.968
 PBP           BR     BR   BR        0.000     -6.755    0.000   -0.934
 PBP           CE1    C    CR16      0.000     -4.154    0.000    0.222
 PBP           HE1    H    H         0.000     -4.684    0.000    1.167
 PBP           CD1    C    CR16      0.000     -2.777    0.000    0.207
 PBP           HD1    H    H         0.000     -2.223    0.000    1.137
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
 PBP      O      n/a    CR     START
 PBP      CR     O      CG     .
 PBP      CH     CR     HH1    .
 PBP      HH3    CH     .      .
 PBP      HH2    CH     .      .
 PBP      HH1    CH     .      .
 PBP      CG     CR     CD2    .
 PBP      CD2    CG     CE2    .
 PBP      HD2    CD2    .      .
 PBP      CE2    CD2    CZ     .
 PBP      HE2    CE2    .      .
 PBP      CZ     CE2    CE1    .
 PBP      BR     CZ     .      .
 PBP      CE1    CZ     CD1    .
 PBP      HE1    CE1    .      .
 PBP      CD1    CE1    HD1    .
 PBP      HD1    CD1    .      END
 PBP      CG     CD1    .    ADD
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
 PBP      CH     CR        single      1.500    0.020
 PBP      HH1    CH        single      1.059    0.020
 PBP      HH2    CH        single      1.059    0.020
 PBP      HH3    CH        single      1.059    0.020
 PBP      CG     CD1       double      1.390    0.020
 PBP      CD2    CG        single      1.390    0.020
 PBP      CG     CR        single      1.500    0.020
 PBP      CD1    CE1       single      1.390    0.020
 PBP      HD1    CD1       single      1.083    0.020
 PBP      CE1    CZ        double      1.390    0.020
 PBP      HE1    CE1       single      1.083    0.020
 PBP      CE2    CD2       double      1.390    0.020
 PBP      HD2    CD2       single      1.083    0.020
 PBP      CZ     CE2       single      1.390    0.020
 PBP      HE2    CE2       single      1.083    0.020
 PBP      BR     CZ        single      1.890    0.020
 PBP      CR     O         double      1.220    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
 PBP      O      CR     CH      123.000    3.000
 PBP      O      CR     CG      120.500    3.000
 PBP      CH     CR     CG      120.000    3.000
 PBP      CR     CH     HH3     109.470    3.000
 PBP      CR     CH     HH2     109.470    3.000
 PBP      CR     CH     HH1     109.470    3.000
 PBP      HH3    CH     HH2     109.470    3.000
 PBP      HH3    CH     HH1     109.470    3.000
 PBP      HH2    CH     HH1     109.470    3.000
 PBP      CR     CG     CD2     120.000    3.000
 PBP      CR     CG     CD1     120.000    3.000
 PBP      CD2    CG     CD1     120.000    3.000
 PBP      CG     CD2    HD2     120.000    3.000
 PBP      CG     CD2    CE2     120.000    3.000
 PBP      HD2    CD2    CE2     120.000    3.000
 PBP      CD2    CE2    HE2     120.000    3.000
 PBP      CD2    CE2    CZ      120.000    3.000
 PBP      HE2    CE2    CZ      120.000    3.000
 PBP      CE2    CZ     BR      120.000    3.000
 PBP      CE2    CZ     CE1     120.000    3.000
 PBP      BR     CZ     CE1     120.000    3.000
 PBP      CZ     CE1    HE1     120.000    3.000
 PBP      CZ     CE1    CD1     120.000    3.000
 PBP      HE1    CE1    CD1     120.000    3.000
 PBP      CE1    CD1    HD1     120.000    3.000
 PBP      CE1    CD1    CG      120.000    3.000
 PBP      HD1    CD1    CG      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
 PBP      var_1    O      CR     CH     HH1       -0.035   20.000   1
 PBP      var_2    O      CR     CG     CD2      179.810   20.000   1
 PBP      CONST_1  CR     CG     CD1    CE1      180.000    0.000   0
 PBP      CONST_2  CR     CG     CD2    CE2      180.000    0.000   0
 PBP      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PBP      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PBP      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PBP      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
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
 PBP      plan-1    CG        0.020
 PBP      plan-1    CD1       0.020
 PBP      plan-1    CD2       0.020
 PBP      plan-1    CR        0.020
 PBP      plan-1    CE1       0.020
 PBP      plan-1    CE2       0.020
 PBP      plan-1    CZ        0.020
 PBP      plan-1    HD1       0.020
 PBP      plan-1    HE1       0.020
 PBP      plan-1    HD2       0.020
 PBP      plan-1    HE2       0.020
 PBP      plan-1    BR        0.020
 PBP      plan-2    CR        0.020
 PBP      plan-2    CH        0.020
 PBP      plan-2    CG        0.020
 PBP      plan-2    O         0.020
# ------------------------------------------------------
