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
LJ3      LJ3 '3,5-dibromobiphenyl-4-ol            ' non-polymer        23  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LJ3
#
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
 LJ3           BRAC   BR   BR        0.000      0.000    0.000    0.000
 LJ3           CAM    C    CR6       0.000     -1.819    0.521    0.005
 LJ3           CAK    C    CR6       0.000     -2.817   -0.444    0.003
 LJ3           OAA    O    OH1       0.000     -2.486   -1.762   -0.003
 LJ3           HOAA   H    H         0.000     -2.408   -2.070   -0.916
 LJ3           CAL    C    CR6       0.000     -4.152   -0.065    0.006
 LJ3           BRAB   BR   BR        0.000     -5.509   -1.383    0.001
 LJ3           CAJ    C    CR16      0.000     -2.152    1.860    0.012
 LJ3           HAJ    H    H         0.000     -1.373    2.612    0.015
 LJ3           CAO    C    CR6       0.000     -3.491    2.243    0.015
 LJ3           CAI    C    CR16      0.000     -4.491    1.273    0.012
 LJ3           HAI    H    H         0.000     -5.533    1.568    0.014
 LJ3           CAN    C    CR6       0.000     -3.853    3.683    0.021
 LJ3           CAH    C    CR16      0.000     -5.192    4.067    0.018
 LJ3           HAH    H    H         0.000     -5.972    3.316    0.007
 LJ3           CAF    C    CR16      0.000     -5.522    5.407    0.030
 LJ3           HAF    H    H         0.000     -6.562    5.707    0.037
 LJ3           CAD    C    CR16      0.000     -4.527    6.367    0.033
 LJ3           HAD    H    H         0.000     -4.790    7.418    0.037
 LJ3           CAE    C    CR16      0.000     -3.196    5.991    0.030
 LJ3           HAE    H    H         0.000     -2.421    6.747    0.032
 LJ3           CAG    C    CR16      0.000     -2.854    4.654    0.024
 LJ3           HAG    H    H         0.000     -1.812    4.361    0.022
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
 LJ3      BRAC   n/a    CAM    START
 LJ3      CAM    BRAC   CAJ    .
 LJ3      CAK    CAM    CAL    .
 LJ3      OAA    CAK    HOAA   .
 LJ3      HOAA   OAA    .      .
 LJ3      CAL    CAK    BRAB   .
 LJ3      BRAB   CAL    .      .
 LJ3      CAJ    CAM    CAO    .
 LJ3      HAJ    CAJ    .      .
 LJ3      CAO    CAJ    CAN    .
 LJ3      CAI    CAO    HAI    .
 LJ3      HAI    CAI    .      .
 LJ3      CAN    CAO    CAH    .
 LJ3      CAH    CAN    CAF    .
 LJ3      HAH    CAH    .      .
 LJ3      CAF    CAH    CAD    .
 LJ3      HAF    CAF    .      .
 LJ3      CAD    CAF    CAE    .
 LJ3      HAD    CAD    .      .
 LJ3      CAE    CAD    CAG    .
 LJ3      HAE    CAE    .      .
 LJ3      CAG    CAE    HAG    .
 LJ3      HAG    CAG    .      END
 LJ3      CAI    CAL    .    ADD
 LJ3      CAN    CAG    .    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
 LJ3      CAI    CAL       double      1.390    0.020
 LJ3      CAI    CAO       single      1.390    0.020
 LJ3      BRAB   CAL       single      1.890    0.020
 LJ3      CAL    CAK       single      1.487    0.020
 LJ3      OAA    CAK       single      1.362    0.020
 LJ3      CAK    CAM       double      1.487    0.020
 LJ3      CAM    BRAC      single      1.890    0.020
 LJ3      CAJ    CAM       single      1.390    0.020
 LJ3      CAO    CAJ       double      1.390    0.020
 LJ3      CAN    CAO       single      1.487    0.020
 LJ3      CAN    CAG       double      1.390    0.020
 LJ3      CAH    CAN       single      1.390    0.020
 LJ3      CAG    CAE       single      1.390    0.020
 LJ3      CAE    CAD       double      1.390    0.020
 LJ3      CAD    CAF       single      1.390    0.020
 LJ3      CAF    CAH       double      1.390    0.020
 LJ3      HAI    CAI       single      1.083    0.020
 LJ3      HOAA   OAA       single      0.967    0.020
 LJ3      HAJ    CAJ       single      1.083    0.020
 LJ3      HAG    CAG       single      1.083    0.020
 LJ3      HAE    CAE       single      1.083    0.020
 LJ3      HAD    CAD       single      1.083    0.020
 LJ3      HAF    CAF       single      1.083    0.020
 LJ3      HAH    CAH       single      1.083    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
 LJ3      BRAC   CAM    CAK     120.000    3.000
 LJ3      BRAC   CAM    CAJ     120.000    3.000
 LJ3      CAK    CAM    CAJ     120.000    3.000
 LJ3      CAM    CAK    OAA     120.000    3.000
 LJ3      CAM    CAK    CAL     120.000    3.000
 LJ3      OAA    CAK    CAL     120.000    3.000
 LJ3      CAK    OAA    HOAA    109.470    3.000
 LJ3      CAK    CAL    BRAB    120.000    3.000
 LJ3      CAK    CAL    CAI     120.000    3.000
 LJ3      BRAB   CAL    CAI     120.000    3.000
 LJ3      CAM    CAJ    HAJ     120.000    3.000
 LJ3      CAM    CAJ    CAO     120.000    3.000
 LJ3      HAJ    CAJ    CAO     120.000    3.000
 LJ3      CAJ    CAO    CAI     120.000    3.000
 LJ3      CAJ    CAO    CAN     120.000    3.000
 LJ3      CAI    CAO    CAN     120.000    3.000
 LJ3      CAO    CAI    HAI     120.000    3.000
 LJ3      CAO    CAI    CAL     120.000    3.000
 LJ3      HAI    CAI    CAL     120.000    3.000
 LJ3      CAO    CAN    CAH     120.000    3.000
 LJ3      CAO    CAN    CAG     120.000    3.000
 LJ3      CAH    CAN    CAG     120.000    3.000
 LJ3      CAN    CAH    HAH     120.000    3.000
 LJ3      CAN    CAH    CAF     120.000    3.000
 LJ3      HAH    CAH    CAF     120.000    3.000
 LJ3      CAH    CAF    HAF     120.000    3.000
 LJ3      CAH    CAF    CAD     120.000    3.000
 LJ3      HAF    CAF    CAD     120.000    3.000
 LJ3      CAF    CAD    HAD     120.000    3.000
 LJ3      CAF    CAD    CAE     120.000    3.000
 LJ3      HAD    CAD    CAE     120.000    3.000
 LJ3      CAD    CAE    HAE     120.000    3.000
 LJ3      CAD    CAE    CAG     120.000    3.000
 LJ3      HAE    CAE    CAG     120.000    3.000
 LJ3      CAE    CAG    HAG     120.000    3.000
 LJ3      CAE    CAG    CAN     120.000    3.000
 LJ3      HAG    CAG    CAN     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
 LJ3      CONST_1  BRAC   CAM    CAK    CAL      180.000    0.000   0
 LJ3      var_1    CAM    CAK    OAA    HOAA     -89.929   20.000   1
 LJ3      CONST_2  CAM    CAK    CAL    BRAB     180.000    0.000   0
 LJ3      CONST_3  BRAC   CAM    CAJ    CAO      180.000    0.000   0
 LJ3      CONST_4  CAM    CAJ    CAO    CAN      180.000    0.000   0
 LJ3      CONST_5  CAJ    CAO    CAI    CAL        0.000    0.000   0
 LJ3      CONST_6  CAO    CAI    CAL    CAK        0.000    0.000   0
 LJ3      CONST_7  CAJ    CAO    CAN    CAH      180.000    0.000   0
 LJ3      CONST_8  CAO    CAN    CAG    CAE      180.000    0.000   0
 LJ3      CONST_9  CAO    CAN    CAH    CAF      180.000    0.000   0
 LJ3      CONST_10 CAN    CAH    CAF    CAD        0.000    0.000   0
 LJ3      CONST_11 CAH    CAF    CAD    CAE        0.000    0.000   0
 LJ3      CONST_12 CAF    CAD    CAE    CAG        0.000    0.000   0
 LJ3      CONST_13 CAD    CAE    CAG    CAN        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
 LJ3      plan-1    CAI       0.020
 LJ3      plan-1    CAL       0.020
 LJ3      plan-1    CAO       0.020
 LJ3      plan-1    HAI       0.020
 LJ3      plan-1    CAK       0.020
 LJ3      plan-1    CAM       0.020
 LJ3      plan-1    CAJ       0.020
 LJ3      plan-1    BRAB      0.020
 LJ3      plan-1    OAA       0.020
 LJ3      plan-1    BRAC      0.020
 LJ3      plan-1    HAJ       0.020
 LJ3      plan-1    CAN       0.020
 LJ3      plan-2    CAN       0.020
 LJ3      plan-2    CAO       0.020
 LJ3      plan-2    CAG       0.020
 LJ3      plan-2    CAH       0.020
 LJ3      plan-2    CAE       0.020
 LJ3      plan-2    CAD       0.020
 LJ3      plan-2    CAF       0.020
 LJ3      plan-2    HAG       0.020
 LJ3      plan-2    HAE       0.020
 LJ3      plan-2    HAD       0.020
 LJ3      plan-2    HAF       0.020
 LJ3      plan-2    HAH       0.020
# ------------------------------------------------------
