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
LJ5      LJ5 'N-(3,5-dibromo-4-hydroxyphenyl)benza' non-polymer        27  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LJ5
#
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
 LJ5           OAA    O    O         0.000      0.000    0.000    0.000
 LJ5           CAM    C    C         0.000     -0.102   -0.971   -0.726
 LJ5           CAQ    C    CR6       0.000      1.109   -1.599   -1.294
 LJ5           CAI    C    CR16      0.000      0.995   -2.718   -2.122
 LJ5           HAI    H    H         0.000      0.019   -3.130   -2.346
 LJ5           CAG    C    CR16      0.000      2.129   -3.296   -2.653
 LJ5           HAG    H    H         0.000      2.042   -4.158   -3.303
 LJ5           CAE    C    CR16      0.000      3.378   -2.778   -2.358
 LJ5           HAE    H    H         0.000      4.265   -3.239   -2.774
 LJ5           CAF    C    CR16      0.000      3.498   -1.673   -1.534
 LJ5           HAF    H    H         0.000      4.478   -1.271   -1.307
 LJ5           CAH    C    CR16      0.000      2.372   -1.082   -1.000
 LJ5           HAH    H    H         0.000      2.467   -0.218   -0.354
 LJ5           NAL    N    NH1       0.000     -1.320   -1.473   -1.010
 LJ5           HNAL   H    H         0.000     -1.402   -2.326   -1.546
 LJ5           CAN    C    CR6       0.000     -2.471   -0.813   -0.564
 LJ5           CAJ    C    CR16      0.000     -2.486    0.571   -0.470
 LJ5           HAJ    H    H         0.000     -1.607    1.142   -0.742
 LJ5           CAK    C    CR16      0.000     -3.599   -1.546   -0.216
 LJ5           HAK    H    H         0.000     -3.588   -2.626   -0.289
 LJ5           CAP    C    CR6       0.000     -4.736   -0.894    0.223
 LJ5           BRAD   BR   BR        0.000     -6.272   -1.890    0.697
 LJ5           CAR    C    CR6       0.000     -4.750    0.490    0.317
 LJ5           OAB    O    OH1       0.000     -5.870    1.131    0.750
 LJ5           HOAB   H    H         0.000     -6.435    1.338   -0.006
 LJ5           CAO    C    CR6       0.000     -3.623    1.222   -0.029
 LJ5           BRAC   BR   BR        0.000     -3.644    3.109    0.099
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
 LJ5      OAA    n/a    CAM    START
 LJ5      CAM    OAA    NAL    .
 LJ5      CAQ    CAM    CAI    .
 LJ5      CAI    CAQ    CAG    .
 LJ5      HAI    CAI    .      .
 LJ5      CAG    CAI    CAE    .
 LJ5      HAG    CAG    .      .
 LJ5      CAE    CAG    CAF    .
 LJ5      HAE    CAE    .      .
 LJ5      CAF    CAE    CAH    .
 LJ5      HAF    CAF    .      .
 LJ5      CAH    CAF    HAH    .
 LJ5      HAH    CAH    .      .
 LJ5      NAL    CAM    CAN    .
 LJ5      HNAL   NAL    .      .
 LJ5      CAN    NAL    CAK    .
 LJ5      CAJ    CAN    HAJ    .
 LJ5      HAJ    CAJ    .      .
 LJ5      CAK    CAN    CAP    .
 LJ5      HAK    CAK    .      .
 LJ5      CAP    CAK    CAR    .
 LJ5      BRAD   CAP    .      .
 LJ5      CAR    CAP    CAO    .
 LJ5      OAB    CAR    HOAB   .
 LJ5      HOAB   OAB    .      .
 LJ5      CAO    CAR    BRAC   .
 LJ5      BRAC   CAO    .      END
 LJ5      CAJ    CAO    .    ADD
 LJ5      CAQ    CAH    .    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
 LJ5      CAJ    CAO       double      1.390    0.020
 LJ5      CAJ    CAN       single      1.390    0.020
 LJ5      BRAC   CAO       single      1.890    0.020
 LJ5      CAO    CAR       single      1.487    0.020
 LJ5      OAB    CAR       single      1.362    0.020
 LJ5      CAR    CAP       double      1.487    0.020
 LJ5      BRAD   CAP       single      1.890    0.020
 LJ5      CAP    CAK       single      1.390    0.020
 LJ5      CAK    CAN       double      1.390    0.020
 LJ5      CAN    NAL       single      1.350    0.020
 LJ5      NAL    CAM       single      1.330    0.020
 LJ5      CAM    OAA       double      1.220    0.020
 LJ5      CAQ    CAM       single      1.500    0.020
 LJ5      CAQ    CAH       double      1.390    0.020
 LJ5      CAI    CAQ       single      1.390    0.020
 LJ5      CAH    CAF       single      1.390    0.020
 LJ5      CAF    CAE       double      1.390    0.020
 LJ5      CAE    CAG       single      1.390    0.020
 LJ5      CAG    CAI       double      1.390    0.020
 LJ5      HAJ    CAJ       single      1.083    0.020
 LJ5      HOAB   OAB       single      0.967    0.020
 LJ5      HAK    CAK       single      1.083    0.020
 LJ5      HNAL   NAL       single      1.010    0.020
 LJ5      HAH    CAH       single      1.083    0.020
 LJ5      HAF    CAF       single      1.083    0.020
 LJ5      HAE    CAE       single      1.083    0.020
 LJ5      HAG    CAG       single      1.083    0.020
 LJ5      HAI    CAI       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
 LJ5      OAA    CAM    CAQ     120.500    3.000
 LJ5      OAA    CAM    NAL     123.000    3.000
 LJ5      CAQ    CAM    NAL     120.000    3.000
 LJ5      CAM    CAQ    CAI     120.000    3.000
 LJ5      CAM    CAQ    CAH     120.000    3.000
 LJ5      CAI    CAQ    CAH     120.000    3.000
 LJ5      CAQ    CAI    HAI     120.000    3.000
 LJ5      CAQ    CAI    CAG     120.000    3.000
 LJ5      HAI    CAI    CAG     120.000    3.000
 LJ5      CAI    CAG    HAG     120.000    3.000
 LJ5      CAI    CAG    CAE     120.000    3.000
 LJ5      HAG    CAG    CAE     120.000    3.000
 LJ5      CAG    CAE    HAE     120.000    3.000
 LJ5      CAG    CAE    CAF     120.000    3.000
 LJ5      HAE    CAE    CAF     120.000    3.000
 LJ5      CAE    CAF    HAF     120.000    3.000
 LJ5      CAE    CAF    CAH     120.000    3.000
 LJ5      HAF    CAF    CAH     120.000    3.000
 LJ5      CAF    CAH    HAH     120.000    3.000
 LJ5      CAF    CAH    CAQ     120.000    3.000
 LJ5      HAH    CAH    CAQ     120.000    3.000
 LJ5      CAM    NAL    HNAL    120.000    3.000
 LJ5      CAM    NAL    CAN     120.000    3.000
 LJ5      HNAL   NAL    CAN     120.000    3.000
 LJ5      NAL    CAN    CAJ     120.000    3.000
 LJ5      NAL    CAN    CAK     120.000    3.000
 LJ5      CAJ    CAN    CAK     120.000    3.000
 LJ5      CAN    CAJ    HAJ     120.000    3.000
 LJ5      CAN    CAJ    CAO     120.000    3.000
 LJ5      HAJ    CAJ    CAO     120.000    3.000
 LJ5      CAN    CAK    HAK     120.000    3.000
 LJ5      CAN    CAK    CAP     120.000    3.000
 LJ5      HAK    CAK    CAP     120.000    3.000
 LJ5      CAK    CAP    BRAD    120.000    3.000
 LJ5      CAK    CAP    CAR     120.000    3.000
 LJ5      BRAD   CAP    CAR     120.000    3.000
 LJ5      CAP    CAR    OAB     120.000    3.000
 LJ5      CAP    CAR    CAO     120.000    3.000
 LJ5      OAB    CAR    CAO     120.000    3.000
 LJ5      CAR    OAB    HOAB    109.470    3.000
 LJ5      CAR    CAO    BRAC    120.000    3.000
 LJ5      CAR    CAO    CAJ     120.000    3.000
 LJ5      BRAC   CAO    CAJ     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
 LJ5      var_1    OAA    CAM    CAQ    CAI      179.672   20.000   1
 LJ5      CONST_1  CAM    CAQ    CAH    CAF      180.000    0.000   0
 LJ5      CONST_2  CAM    CAQ    CAI    CAG      180.000    0.000   0
 LJ5      CONST_3  CAQ    CAI    CAG    CAE        0.000    0.000   0
 LJ5      CONST_4  CAI    CAG    CAE    CAF        0.000    0.000   0
 LJ5      CONST_5  CAG    CAE    CAF    CAH        0.000    0.000   0
 LJ5      CONST_6  CAE    CAF    CAH    CAQ        0.000    0.000   0
 LJ5      CONST_7  OAA    CAM    NAL    CAN        0.000    0.000   0
 LJ5      var_2    CAM    NAL    CAN    CAK     -146.775   20.000   1
 LJ5      CONST_8  NAL    CAN    CAJ    CAO      180.000    0.000   0
 LJ5      CONST_9  CAN    CAJ    CAO    CAR        0.000    0.000   0
 LJ5      CONST_10 NAL    CAN    CAK    CAP      180.000    0.000   0
 LJ5      CONST_11 CAN    CAK    CAP    CAR        0.000    0.000   0
 LJ5      CONST_12 CAK    CAP    CAR    CAO        0.000    0.000   0
 LJ5      var_3    CAP    CAR    OAB    HOAB     -90.049   20.000   1
 LJ5      CONST_13 CAP    CAR    CAO    BRAC     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
 LJ5      plan-1    CAJ       0.020
 LJ5      plan-1    CAO       0.020
 LJ5      plan-1    CAN       0.020
 LJ5      plan-1    HAJ       0.020
 LJ5      plan-1    CAR       0.020
 LJ5      plan-1    CAP       0.020
 LJ5      plan-1    CAK       0.020
 LJ5      plan-1    BRAC      0.020
 LJ5      plan-1    OAB       0.020
 LJ5      plan-1    BRAD      0.020
 LJ5      plan-1    HAK       0.020
 LJ5      plan-1    NAL       0.020
 LJ5      plan-1    HNAL      0.020
 LJ5      plan-2    NAL       0.020
 LJ5      plan-2    CAN       0.020
 LJ5      plan-2    CAM       0.020
 LJ5      plan-2    HNAL      0.020
 LJ5      plan-3    CAM       0.020
 LJ5      plan-3    NAL       0.020
 LJ5      plan-3    OAA       0.020
 LJ5      plan-3    CAQ       0.020
 LJ5      plan-3    HNAL      0.020
 LJ5      plan-4    CAQ       0.020
 LJ5      plan-4    CAM       0.020
 LJ5      plan-4    CAH       0.020
 LJ5      plan-4    CAI       0.020
 LJ5      plan-4    CAF       0.020
 LJ5      plan-4    CAE       0.020
 LJ5      plan-4    CAG       0.020
 LJ5      plan-4    HAH       0.020
 LJ5      plan-4    HAF       0.020
 LJ5      plan-4    HAE       0.020
 LJ5      plan-4    HAG       0.020
 LJ5      plan-4    HAI       0.020
# ------------------------------------------------------
