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
PBR      PBR 'PENTABROMOPHENOL                    ' non-polymer        13  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBR
#
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
 PBR           BR5    BR   BR        0.000      0.000    0.000    0.000
 PBR           C5     C    CR6       0.000     -1.805    0.002    0.563
 PBR           C6     C    CR6       0.000     -2.109   -0.001    1.917
 PBR           O1     O    OH1       0.000     -1.110   -0.001    2.840
 PBR           H1     H    H         0.000     -0.874   -0.913    3.059
 PBR           C1     C    CR6       0.000     -3.434    0.001    2.328
 PBR           BR1    BR   BR        0.000     -3.852    0.004    4.172
 PBR           C4     C    CR6       0.000     -2.822   -0.002   -0.373
 PBR           BR4    BR   BR        0.000     -2.408   -0.004   -2.217
 PBR           C3     C    CR6       0.000     -4.143    0.000    0.039
 PBR           BR3    BR   BR        0.000     -5.532    0.000   -1.243
 PBR           C2     C    CR6       0.000     -4.448    0.000    1.389
 PBR           BR2    BR   BR        0.000     -6.254    0.003    1.949
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
 PBR      BR5    n/a    C5     START
 PBR      C5     BR5    C4     .
 PBR      C6     C5     C1     .
 PBR      O1     C6     H1     .
 PBR      H1     O1     .      .
 PBR      C1     C6     BR1    .
 PBR      BR1    C1     .      .
 PBR      C4     C5     C3     .
 PBR      BR4    C4     .      .
 PBR      C3     C4     C2     .
 PBR      BR3    C3     .      .
 PBR      C2     C3     BR2    .
 PBR      BR2    C2     .      END
 PBR      C1     C2     .    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
 PBR      BR1    C1        single      1.890    0.020
 PBR      BR2    C2        single      1.890    0.020
 PBR      BR3    C3        single      1.890    0.020
 PBR      BR4    C4        single      1.890    0.020
 PBR      C5     BR5       single      1.890    0.020
 PBR      O1     C6        single      1.362    0.020
 PBR      H1     O1        single      0.967    0.020
 PBR      C1     C2        double      1.487    0.020
 PBR      C1     C6        single      1.487    0.020
 PBR      C2     C3        single      1.487    0.020
 PBR      C3     C4        double      1.487    0.020
 PBR      C4     C5        single      1.487    0.020
 PBR      C6     C5        double      1.487    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
 PBR      BR5    C5     C6      120.000    3.000
 PBR      BR5    C5     C4      120.000    3.000
 PBR      C6     C5     C4      120.000    3.000
 PBR      C5     C6     O1      120.000    3.000
 PBR      C5     C6     C1      120.000    3.000
 PBR      O1     C6     C1      120.000    3.000
 PBR      C6     O1     H1      109.470    3.000
 PBR      C6     C1     BR1     120.000    3.000
 PBR      C6     C1     C2      120.000    3.000
 PBR      BR1    C1     C2      120.000    3.000
 PBR      C5     C4     BR4     120.000    3.000
 PBR      C5     C4     C3      120.000    3.000
 PBR      BR4    C4     C3      120.000    3.000
 PBR      C4     C3     BR3     120.000    3.000
 PBR      C4     C3     C2      120.000    3.000
 PBR      BR3    C3     C2      120.000    3.000
 PBR      C3     C2     BR2     120.000    3.000
 PBR      C3     C2     C1      120.000    3.000
 PBR      BR2    C2     C1      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
 PBR      CONST_1  BR5    C5     C6     C1       180.000    0.000   0
 PBR      var_1    C5     C6     O1     H1       -90.240   20.000   1
 PBR      CONST_2  C5     C6     C1     BR1      180.000    0.000   0
 PBR      CONST_3  C6     C1     C2     C3         0.000    0.000   0
 PBR      CONST_4  BR5    C5     C4     C3       180.000    0.000   0
 PBR      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 PBR      CONST_6  C4     C3     C2     BR2      180.000    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
 PBR      plan-1    C1        0.020
 PBR      plan-1    BR1       0.020
 PBR      plan-1    C2        0.020
 PBR      plan-1    C6        0.020
 PBR      plan-1    C3        0.020
 PBR      plan-1    C4        0.020
 PBR      plan-1    C5        0.020
 PBR      plan-1    BR2       0.020
 PBR      plan-1    BR3       0.020
 PBR      plan-1    BR4       0.020
 PBR      plan-1    BR5       0.020
 PBR      plan-1    O1        0.020
# ------------------------------------------------------
