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
LJ4      LJ4 '2,6-dibromo-4-phenoxyphenol         ' non-polymer        24  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LJ4
#
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
 LJ4           BRAC   BR   BR        0.000      0.000    0.000    0.000
 LJ4           CAM    C    CR6       0.000     -1.865   -0.313    0.000
 LJ4           CAP    C    CR6       0.000     -2.747    0.758   -0.005
 LJ4           OAA    O    OH1       0.000     -2.271    2.032   -0.009
 LJ4           HOAA   H    H         0.000     -2.159    2.338    0.901
 LJ4           CAL    C    CR6       0.000     -4.116    0.529   -0.004
 LJ4           BRAB   BR   BR        0.000     -5.319    1.988   -0.010
 LJ4           CAJ    C    CR16      0.000     -2.349   -1.607    0.005
 LJ4           HAJ    H    H         0.000     -1.660   -2.443    0.010
 LJ4           CAO    C    CR6       0.000     -3.717   -1.835    0.005
 LJ4           CAI    C    CR16      0.000     -4.600   -0.766    0.001
 LJ4           HAI    H    H         0.000     -5.668   -0.945    0.001
 LJ4           OAK    O    O2        0.000     -4.193   -3.110    0.011
 LJ4           CAN    C    CR6       0.000     -5.541   -3.287   -0.001
 LJ4           CAH    C    CR16      0.000     -6.240   -3.374    1.194
 LJ4           HAH    H    H         0.000     -5.713   -3.305    2.138
 LJ4           CAF    C    CR16      0.000     -7.610   -3.550    1.179
 LJ4           HAF    H    H         0.000     -8.158   -3.611    2.112
 LJ4           CAD    C    CR16      0.000     -8.283   -3.649   -0.024
 LJ4           HAD    H    H         0.000     -9.357   -3.791   -0.033
 LJ4           CAE    C    CR16      0.000     -7.588   -3.568   -1.217
 LJ4           HAE    H    H         0.000     -8.117   -3.646   -2.158
 LJ4           CAG    C    CR16      0.000     -6.218   -3.386   -1.208
 LJ4           HAG    H    H         0.000     -5.674   -3.321   -2.142
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
 LJ4      BRAC   n/a    CAM    START
 LJ4      CAM    BRAC   CAJ    .
 LJ4      CAP    CAM    CAL    .
 LJ4      OAA    CAP    HOAA   .
 LJ4      HOAA   OAA    .      .
 LJ4      CAL    CAP    BRAB   .
 LJ4      BRAB   CAL    .      .
 LJ4      CAJ    CAM    CAO    .
 LJ4      HAJ    CAJ    .      .
 LJ4      CAO    CAJ    OAK    .
 LJ4      CAI    CAO    HAI    .
 LJ4      HAI    CAI    .      .
 LJ4      OAK    CAO    CAN    .
 LJ4      CAN    OAK    CAH    .
 LJ4      CAH    CAN    CAF    .
 LJ4      HAH    CAH    .      .
 LJ4      CAF    CAH    CAD    .
 LJ4      HAF    CAF    .      .
 LJ4      CAD    CAF    CAE    .
 LJ4      HAD    CAD    .      .
 LJ4      CAE    CAD    CAG    .
 LJ4      HAE    CAE    .      .
 LJ4      CAG    CAE    HAG    .
 LJ4      HAG    CAG    .      END
 LJ4      CAI    CAL    .    ADD
 LJ4      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
 LJ4      CAI    CAL       double      1.390    0.020
 LJ4      CAI    CAO       single      1.390    0.020
 LJ4      BRAB   CAL       single      1.890    0.020
 LJ4      CAL    CAP       single      1.487    0.020
 LJ4      OAA    CAP       single      1.362    0.020
 LJ4      CAP    CAM       double      1.487    0.020
 LJ4      CAM    BRAC      single      1.890    0.020
 LJ4      CAJ    CAM       single      1.390    0.020
 LJ4      CAO    CAJ       double      1.390    0.020
 LJ4      OAK    CAO       single      1.370    0.020
 LJ4      CAN    OAK       single      1.370    0.020
 LJ4      CAN    CAG       double      1.390    0.020
 LJ4      CAH    CAN       single      1.390    0.020
 LJ4      CAG    CAE       single      1.390    0.020
 LJ4      CAE    CAD       double      1.390    0.020
 LJ4      CAD    CAF       single      1.390    0.020
 LJ4      CAF    CAH       double      1.390    0.020
 LJ4      HAI    CAI       single      1.083    0.020
 LJ4      HOAA   OAA       single      0.967    0.020
 LJ4      HAJ    CAJ       single      1.083    0.020
 LJ4      HAG    CAG       single      1.083    0.020
 LJ4      HAE    CAE       single      1.083    0.020
 LJ4      HAD    CAD       single      1.083    0.020
 LJ4      HAF    CAF       single      1.083    0.020
 LJ4      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
 LJ4      BRAC   CAM    CAP     120.000    3.000
 LJ4      BRAC   CAM    CAJ     120.000    3.000
 LJ4      CAP    CAM    CAJ     120.000    3.000
 LJ4      CAM    CAP    OAA     120.000    3.000
 LJ4      CAM    CAP    CAL     120.000    3.000
 LJ4      OAA    CAP    CAL     120.000    3.000
 LJ4      CAP    OAA    HOAA    109.470    3.000
 LJ4      CAP    CAL    BRAB    120.000    3.000
 LJ4      CAP    CAL    CAI     120.000    3.000
 LJ4      BRAB   CAL    CAI     120.000    3.000
 LJ4      CAM    CAJ    HAJ     120.000    3.000
 LJ4      CAM    CAJ    CAO     120.000    3.000
 LJ4      HAJ    CAJ    CAO     120.000    3.000
 LJ4      CAJ    CAO    CAI     120.000    3.000
 LJ4      CAJ    CAO    OAK     120.000    3.000
 LJ4      CAI    CAO    OAK     120.000    3.000
 LJ4      CAO    CAI    HAI     120.000    3.000
 LJ4      CAO    CAI    CAL     120.000    3.000
 LJ4      HAI    CAI    CAL     120.000    3.000
 LJ4      CAO    OAK    CAN     120.000    3.000
 LJ4      OAK    CAN    CAH     120.000    3.000
 LJ4      OAK    CAN    CAG     120.000    3.000
 LJ4      CAH    CAN    CAG     120.000    3.000
 LJ4      CAN    CAH    HAH     120.000    3.000
 LJ4      CAN    CAH    CAF     120.000    3.000
 LJ4      HAH    CAH    CAF     120.000    3.000
 LJ4      CAH    CAF    HAF     120.000    3.000
 LJ4      CAH    CAF    CAD     120.000    3.000
 LJ4      HAF    CAF    CAD     120.000    3.000
 LJ4      CAF    CAD    HAD     120.000    3.000
 LJ4      CAF    CAD    CAE     120.000    3.000
 LJ4      HAD    CAD    CAE     120.000    3.000
 LJ4      CAD    CAE    HAE     120.000    3.000
 LJ4      CAD    CAE    CAG     120.000    3.000
 LJ4      HAE    CAE    CAG     120.000    3.000
 LJ4      CAE    CAG    HAG     120.000    3.000
 LJ4      CAE    CAG    CAN     120.000    3.000
 LJ4      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
 LJ4      CONST_1  BRAC   CAM    CAP    CAL      180.000    0.000   0
 LJ4      var_1    CAM    CAP    OAA    HOAA     -90.008   20.000   1
 LJ4      CONST_2  CAM    CAP    CAL    BRAB     180.000    0.000   0
 LJ4      CONST_3  BRAC   CAM    CAJ    CAO      180.000    0.000   0
 LJ4      CONST_4  CAM    CAJ    CAO    OAK      180.000    0.000   0
 LJ4      CONST_5  CAJ    CAO    CAI    CAL        0.000    0.000   0
 LJ4      CONST_6  CAO    CAI    CAL    CAP        0.000    0.000   0
 LJ4      var_2    CAJ    CAO    OAK    CAN     -179.443   20.000   1
 LJ4      var_3    CAO    OAK    CAN    CAH      -90.314   20.000   1
 LJ4      CONST_7  OAK    CAN    CAG    CAE      180.000    0.000   0
 LJ4      CONST_8  OAK    CAN    CAH    CAF      180.000    0.000   0
 LJ4      CONST_9  CAN    CAH    CAF    CAD        0.000    0.000   0
 LJ4      CONST_10 CAH    CAF    CAD    CAE        0.000    0.000   0
 LJ4      CONST_11 CAF    CAD    CAE    CAG        0.000    0.000   0
 LJ4      CONST_12 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
 LJ4      plan-1    CAI       0.020
 LJ4      plan-1    CAL       0.020
 LJ4      plan-1    CAO       0.020
 LJ4      plan-1    HAI       0.020
 LJ4      plan-1    CAP       0.020
 LJ4      plan-1    CAM       0.020
 LJ4      plan-1    CAJ       0.020
 LJ4      plan-1    BRAB      0.020
 LJ4      plan-1    OAA       0.020
 LJ4      plan-1    BRAC      0.020
 LJ4      plan-1    HAJ       0.020
 LJ4      plan-1    OAK       0.020
 LJ4      plan-2    CAN       0.020
 LJ4      plan-2    OAK       0.020
 LJ4      plan-2    CAG       0.020
 LJ4      plan-2    CAH       0.020
 LJ4      plan-2    CAE       0.020
 LJ4      plan-2    CAD       0.020
 LJ4      plan-2    CAF       0.020
 LJ4      plan-2    HAG       0.020
 LJ4      plan-2    HAE       0.020
 LJ4      plan-2    HAD       0.020
 LJ4      plan-2    HAF       0.020
 LJ4      plan-2    HAH       0.020
# ------------------------------------------------------
