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
TBP      TBP '2,4,6-TRIBROMOPHENOL                ' non-polymer        13  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TBP
#
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
 TBP           BR6    BR   BR        0.000      0.000    0.000    0.000
 TBP           C6     C    CR6       0.000     -1.866   -0.005   -0.305
 TBP           C1     C    CR6       0.000     -2.358   -0.002   -1.602
 TBP           O1     O    OH1       0.000     -1.499   -0.002   -2.656
 TBP           H1     H    H         0.000     -1.298    0.910   -2.907
 TBP           C5     C    CR16      0.000     -2.741    0.000    0.764
 TBP           H5     H    H         0.000     -2.358    0.007    1.777
 TBP           C4     C    CR6       0.000     -4.106   -0.003    0.542
 TBP           BR4    BR   BR        0.000     -5.301   -0.004    2.008
 TBP           C3     C    CR16      0.000     -4.598   -0.006   -0.750
 TBP           H3     H    H         0.000     -5.668   -0.008   -0.922
 TBP           C2     C    CR6       0.000     -3.728   -0.005   -1.822
 TBP           BR2    BR   BR        0.000     -4.402   -0.011   -3.589
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
 TBP      BR6    n/a    C6     START
 TBP      C6     BR6    C5     .
 TBP      C1     C6     O1     .
 TBP      O1     C1     H1     .
 TBP      H1     O1     .      .
 TBP      C5     C6     C4     .
 TBP      H5     C5     .      .
 TBP      C4     C5     C3     .
 TBP      BR4    C4     .      .
 TBP      C3     C4     C2     .
 TBP      H3     C3     .      .
 TBP      C2     C3     BR2    .
 TBP      BR2    C2     .      END
 TBP      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
 TBP      O1     C1        single      1.362    0.020
 TBP      H1     O1        single      0.967    0.020
 TBP      C1     C2        double      1.487    0.020
 TBP      C1     C6        single      1.487    0.020
 TBP      C2     C3        single      1.390    0.020
 TBP      BR2    C2        single      1.890    0.020
 TBP      C3     C4        double      1.390    0.020
 TBP      H3     C3        single      1.083    0.020
 TBP      C4     C5        single      1.390    0.020
 TBP      BR4    C4        single      1.890    0.020
 TBP      C5     C6        double      1.390    0.020
 TBP      H5     C5        single      1.083    0.020
 TBP      C6     BR6       single      1.890    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
 TBP      BR6    C6     C1      120.000    3.000
 TBP      BR6    C6     C5      120.000    3.000
 TBP      C1     C6     C5      120.000    3.000
 TBP      C6     C1     O1      120.000    3.000
 TBP      C6     C1     C2      120.000    3.000
 TBP      O1     C1     C2      120.000    3.000
 TBP      C1     O1     H1      109.470    3.000
 TBP      C6     C5     H5      120.000    3.000
 TBP      C6     C5     C4      120.000    3.000
 TBP      H5     C5     C4      120.000    3.000
 TBP      C5     C4     BR4     120.000    3.000
 TBP      C5     C4     C3      120.000    3.000
 TBP      BR4    C4     C3      120.000    3.000
 TBP      C4     C3     H3      120.000    3.000
 TBP      C4     C3     C2      120.000    3.000
 TBP      H3     C3     C2      120.000    3.000
 TBP      C3     C2     BR2     120.000    3.000
 TBP      C3     C2     C1      120.000    3.000
 TBP      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
 TBP      CONST_1  BR6    C6     C1     O1         0.000    0.000   0
 TBP      CONST_2  C6     C1     C2     C3         0.000    0.000   0
 TBP      var_1    C6     C1     O1     H1       -90.302   20.000   1
 TBP      CONST_3  BR6    C6     C5     C4       180.000    0.000   0
 TBP      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 TBP      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 TBP      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
 TBP      plan-1    C1        0.020
 TBP      plan-1    O1        0.020
 TBP      plan-1    C2        0.020
 TBP      plan-1    C6        0.020
 TBP      plan-1    C3        0.020
 TBP      plan-1    C4        0.020
 TBP      plan-1    C5        0.020
 TBP      plan-1    BR2       0.020
 TBP      plan-1    H3        0.020
 TBP      plan-1    BR4       0.020
 TBP      plan-1    H5        0.020
 TBP      plan-1    BR6       0.020
# ------------------------------------------------------
