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
LJ2      LJ2 '2,6-dibromo-4-[(E)-2-phenylethenyl]p' non-polymer        27  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LJ2
#
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
 LJ2           BRAC   BR   BR        0.000      0.000    0.000    0.000
 LJ2           CAN    C    CR6       0.000     -1.890    0.089    0.004
 LJ2           CAO    C    CR6       0.000     -2.639   -1.081   -0.001
 LJ2           OAA    O    OH1       0.000     -2.012   -2.287   -0.006
 LJ2           HOAA   H    H         0.000     -1.864   -2.568   -0.919
 LJ2           CAM    C    CR6       0.000     -4.027   -1.023    0.000
 LJ2           BRAB   BR   BR        0.000     -5.040   -2.620   -0.006
 LJ2           CAL    C    CR16      0.000     -2.521    1.314    0.009
 LJ2           HAL    H    H         0.000     -1.936    2.225    0.013
 LJ2           CAQ    C    CR6       0.000     -3.918    1.378    0.011
 LJ2           CAK    C    CR16      0.000     -4.667    0.199    0.006
 LJ2           HAK    H    H         0.000     -5.749    0.244    0.007
 LJ2           CAE    C    C1        0.000     -4.597    2.686    0.016
 LJ2           HAE    H    H         0.000     -5.673    2.733    0.016
 LJ2           CAD    C    C1        0.000     -3.875    3.818    0.020
 LJ2           HAD    H    H         0.000     -2.799    3.770    0.019
 LJ2           CAP    C    CR6       0.000     -4.554    5.125    0.026
 LJ2           CAJ    C    CR16      0.000     -5.951    5.191    0.021
 LJ2           HAJ    H    H         0.000     -6.537    4.281    0.009
 LJ2           CAH    C    CR16      0.000     -6.579    6.419    0.032
 LJ2           HAH    H    H         0.000     -7.661    6.472    0.037
 LJ2           CAF    C    CR16      0.000     -5.832    7.583    0.036
 LJ2           HAF    H    H         0.000     -6.331    8.544    0.041
 LJ2           CAG    C    CR16      0.000     -4.449    7.525    0.035
 LJ2           HAG    H    H         0.000     -3.871    8.441    0.039
 LJ2           CAI    C    CR16      0.000     -3.806    6.305    0.030
 LJ2           HAI    H    H         0.000     -2.724    6.262    0.028
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
 LJ2      BRAC   n/a    CAN    START
 LJ2      CAN    BRAC   CAL    .
 LJ2      CAO    CAN    CAM    .
 LJ2      OAA    CAO    HOAA   .
 LJ2      HOAA   OAA    .      .
 LJ2      CAM    CAO    BRAB   .
 LJ2      BRAB   CAM    .      .
 LJ2      CAL    CAN    CAQ    .
 LJ2      HAL    CAL    .      .
 LJ2      CAQ    CAL    CAE    .
 LJ2      CAK    CAQ    HAK    .
 LJ2      HAK    CAK    .      .
 LJ2      CAE    CAQ    CAD    .
 LJ2      HAE    CAE    .      .
 LJ2      CAD    CAE    CAP    .
 LJ2      HAD    CAD    .      .
 LJ2      CAP    CAD    CAJ    .
 LJ2      CAJ    CAP    CAH    .
 LJ2      HAJ    CAJ    .      .
 LJ2      CAH    CAJ    CAF    .
 LJ2      HAH    CAH    .      .
 LJ2      CAF    CAH    CAG    .
 LJ2      HAF    CAF    .      .
 LJ2      CAG    CAF    CAI    .
 LJ2      HAG    CAG    .      .
 LJ2      CAI    CAG    HAI    .
 LJ2      HAI    CAI    .      END
 LJ2      CAK    CAM    .    ADD
 LJ2      CAP    CAI    .    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
 LJ2      CAK    CAM       double      1.390    0.020
 LJ2      CAK    CAQ       single      1.390    0.020
 LJ2      BRAB   CAM       single      1.890    0.020
 LJ2      CAM    CAO       single      1.487    0.020
 LJ2      OAA    CAO       single      1.362    0.020
 LJ2      CAO    CAN       double      1.487    0.020
 LJ2      CAN    BRAC      single      1.890    0.020
 LJ2      CAL    CAN       single      1.390    0.020
 LJ2      CAQ    CAL       double      1.390    0.020
 LJ2      CAE    CAQ       single      1.480    0.020
 LJ2      CAD    CAE       double      1.330    0.020
 LJ2      CAP    CAD       single      1.480    0.020
 LJ2      CAP    CAI       double      1.390    0.020
 LJ2      CAJ    CAP       single      1.390    0.020
 LJ2      CAI    CAG       single      1.390    0.020
 LJ2      CAG    CAF       double      1.390    0.020
 LJ2      CAF    CAH       single      1.390    0.020
 LJ2      CAH    CAJ       double      1.390    0.020
 LJ2      HAK    CAK       single      1.083    0.020
 LJ2      HOAA   OAA       single      0.967    0.020
 LJ2      HAL    CAL       single      1.083    0.020
 LJ2      HAE    CAE       single      1.077    0.020
 LJ2      HAD    CAD       single      1.077    0.020
 LJ2      HAI    CAI       single      1.083    0.020
 LJ2      HAG    CAG       single      1.083    0.020
 LJ2      HAF    CAF       single      1.083    0.020
 LJ2      HAH    CAH       single      1.083    0.020
 LJ2      HAJ    CAJ       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
 LJ2      BRAC   CAN    CAO     120.000    3.000
 LJ2      BRAC   CAN    CAL     120.000    3.000
 LJ2      CAO    CAN    CAL     120.000    3.000
 LJ2      CAN    CAO    OAA     120.000    3.000
 LJ2      CAN    CAO    CAM     120.000    3.000
 LJ2      OAA    CAO    CAM     120.000    3.000
 LJ2      CAO    OAA    HOAA    109.470    3.000
 LJ2      CAO    CAM    BRAB    120.000    3.000
 LJ2      CAO    CAM    CAK     120.000    3.000
 LJ2      BRAB   CAM    CAK     120.000    3.000
 LJ2      CAN    CAL    HAL     120.000    3.000
 LJ2      CAN    CAL    CAQ     120.000    3.000
 LJ2      HAL    CAL    CAQ     120.000    3.000
 LJ2      CAL    CAQ    CAK     120.000    3.000
 LJ2      CAL    CAQ    CAE     120.000    3.000
 LJ2      CAK    CAQ    CAE     120.000    3.000
 LJ2      CAQ    CAK    HAK     120.000    3.000
 LJ2      CAQ    CAK    CAM     120.000    3.000
 LJ2      HAK    CAK    CAM     120.000    3.000
 LJ2      CAQ    CAE    HAE     120.000    3.000
 LJ2      CAQ    CAE    CAD     120.000    3.000
 LJ2      HAE    CAE    CAD     120.000    3.000
 LJ2      CAE    CAD    HAD     120.000    3.000
 LJ2      CAE    CAD    CAP     120.000    3.000
 LJ2      HAD    CAD    CAP     120.000    3.000
 LJ2      CAD    CAP    CAJ     120.000    3.000
 LJ2      CAD    CAP    CAI     120.000    3.000
 LJ2      CAJ    CAP    CAI     120.000    3.000
 LJ2      CAP    CAJ    HAJ     120.000    3.000
 LJ2      CAP    CAJ    CAH     120.000    3.000
 LJ2      HAJ    CAJ    CAH     120.000    3.000
 LJ2      CAJ    CAH    HAH     120.000    3.000
 LJ2      CAJ    CAH    CAF     120.000    3.000
 LJ2      HAH    CAH    CAF     120.000    3.000
 LJ2      CAH    CAF    HAF     120.000    3.000
 LJ2      CAH    CAF    CAG     120.000    3.000
 LJ2      HAF    CAF    CAG     120.000    3.000
 LJ2      CAF    CAG    HAG     120.000    3.000
 LJ2      CAF    CAG    CAI     120.000    3.000
 LJ2      HAG    CAG    CAI     120.000    3.000
 LJ2      CAG    CAI    HAI     120.000    3.000
 LJ2      CAG    CAI    CAP     120.000    3.000
 LJ2      HAI    CAI    CAP     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
 LJ2      CONST_1  BRAC   CAN    CAO    CAM      180.000    0.000   0
 LJ2      var_1    CAN    CAO    OAA    HOAA     -89.992   20.000   1
 LJ2      CONST_2  CAN    CAO    CAM    BRAB     180.000    0.000   0
 LJ2      CONST_3  BRAC   CAN    CAL    CAQ      180.000    0.000   0
 LJ2      CONST_4  CAN    CAL    CAQ    CAE      180.000    0.000   0
 LJ2      CONST_5  CAL    CAQ    CAK    CAM        0.000    0.000   0
 LJ2      CONST_6  CAQ    CAK    CAM    CAO        0.000    0.000   0
 LJ2      var_2    CAL    CAQ    CAE    CAD       -0.043   20.000   1
 LJ2      CONST_7  CAQ    CAE    CAD    CAP     -179.955    0.000   0
 LJ2      var_3    CAE    CAD    CAP    CAJ       -0.287   20.000   1
 LJ2      CONST_8  CAD    CAP    CAI    CAG      180.000    0.000   0
 LJ2      CONST_9  CAD    CAP    CAJ    CAH      180.000    0.000   0
 LJ2      CONST_10 CAP    CAJ    CAH    CAF        0.000    0.000   0
 LJ2      CONST_11 CAJ    CAH    CAF    CAG        0.000    0.000   0
 LJ2      CONST_12 CAH    CAF    CAG    CAI        0.000    0.000   0
 LJ2      CONST_13 CAF    CAG    CAI    CAP        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
 LJ2      plan-1    CAK       0.020
 LJ2      plan-1    CAM       0.020
 LJ2      plan-1    CAQ       0.020
 LJ2      plan-1    HAK       0.020
 LJ2      plan-1    CAO       0.020
 LJ2      plan-1    CAN       0.020
 LJ2      plan-1    CAL       0.020
 LJ2      plan-1    BRAB      0.020
 LJ2      plan-1    OAA       0.020
 LJ2      plan-1    BRAC      0.020
 LJ2      plan-1    HAL       0.020
 LJ2      plan-1    CAE       0.020
 LJ2      plan-1    HAE       0.020
 LJ2      plan-2    CAE       0.020
 LJ2      plan-2    CAQ       0.020
 LJ2      plan-2    CAD       0.020
 LJ2      plan-2    HAE       0.020
 LJ2      plan-2    CAP       0.020
 LJ2      plan-2    HAD       0.020
 LJ2      plan-3    CAP       0.020
 LJ2      plan-3    CAD       0.020
 LJ2      plan-3    CAI       0.020
 LJ2      plan-3    CAJ       0.020
 LJ2      plan-3    CAG       0.020
 LJ2      plan-3    CAF       0.020
 LJ2      plan-3    CAH       0.020
 LJ2      plan-3    HAI       0.020
 LJ2      plan-3    HAG       0.020
 LJ2      plan-3    HAF       0.020
 LJ2      plan-3    HAH       0.020
 LJ2      plan-3    HAJ       0.020
 LJ2      plan-3    HAD       0.020
# ------------------------------------------------------
