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
LJ1      LJ1 '2,6-dimethyl-4-[(E)-2-phenylethenyl]' non-polymer        33  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LJ1
#
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
 LJ1           OAC    O    OH1       0.000      0.000    0.000    0.000
 LJ1           HOAC   H    H         0.000      0.321   -0.026    0.912
 LJ1           CAQ    C    CR6       0.000     -1.355    0.103    0.000
 LJ1           CAM    C    CR6       0.000     -1.954    1.357    0.003
 LJ1           CAA    C    CH3       0.000     -1.100    2.598    0.005
 LJ1           HAAB   H    H         0.000     -0.185    2.399   -0.490
 LJ1           HAAA   H    H         0.000     -1.610    3.379   -0.497
 LJ1           HAA    H    H         0.000     -0.904    2.890    1.004
 LJ1           CAN    C    CR6       0.000     -2.136   -1.045   -0.002
 LJ1           CAB    C    CH3       0.000     -1.480   -2.402   -0.004
 LJ1           HABB   H    H         0.000     -2.105   -3.095   -0.505
 LJ1           HABA   H    H         0.000     -0.548   -2.342   -0.504
 LJ1           HAB    H    H         0.000     -1.326   -2.722    0.993
 LJ1           CAL    C    CR16      0.000     -3.511   -0.946    0.000
 LJ1           HAL    H    H         0.000     -4.120   -1.841    0.004
 LJ1           CAP    C    CR6       0.000     -4.118    0.314   -0.005
 LJ1           CAK    C    CR16      0.000     -3.327    1.466   -0.002
 LJ1           HAK    H    H         0.000     -3.793    2.444   -0.003
 LJ1           CAE    C    C1        0.000     -5.588    0.426   -0.009
 LJ1           HAE    H    H         0.000     -6.054    1.397   -0.010
 LJ1           CAD    C    C1        0.000     -6.345   -0.683   -0.012
 LJ1           HAD    H    H         0.000     -5.879   -1.654   -0.011
 LJ1           CAO    C    CR6       0.000     -7.815   -0.570   -0.016
 LJ1           CAJ    C    CR16      0.000     -8.423    0.687   -0.013
 LJ1           HAJ    H    H         0.000     -7.816    1.584   -0.002
 LJ1           CAH    C    CR16      0.000     -9.799    0.784   -0.024
 LJ1           HAH    H    H         0.000    -10.272    1.759   -0.031
 LJ1           CAF    C    CR16      0.000    -10.576   -0.361   -0.026
 LJ1           HAF    H    H         0.000    -11.656   -0.279   -0.029
 LJ1           CAG    C    CR16      0.000     -9.982   -1.609   -0.023
 LJ1           HAG    H    H         0.000    -10.597   -2.501   -0.023
 LJ1           CAI    C    CR16      0.000     -8.606   -1.722   -0.019
 LJ1           HAI    H    H         0.000     -8.142   -2.700   -0.018
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
 LJ1      OAC    n/a    CAQ    START
 LJ1      HOAC   OAC    .      .
 LJ1      CAQ    OAC    CAN    .
 LJ1      CAM    CAQ    CAA    .
 LJ1      CAA    CAM    HAA    .
 LJ1      HAAB   CAA    .      .
 LJ1      HAAA   CAA    .      .
 LJ1      HAA    CAA    .      .
 LJ1      CAN    CAQ    CAL    .
 LJ1      CAB    CAN    HAB    .
 LJ1      HABB   CAB    .      .
 LJ1      HABA   CAB    .      .
 LJ1      HAB    CAB    .      .
 LJ1      CAL    CAN    CAP    .
 LJ1      HAL    CAL    .      .
 LJ1      CAP    CAL    CAE    .
 LJ1      CAK    CAP    HAK    .
 LJ1      HAK    CAK    .      .
 LJ1      CAE    CAP    CAD    .
 LJ1      HAE    CAE    .      .
 LJ1      CAD    CAE    CAO    .
 LJ1      HAD    CAD    .      .
 LJ1      CAO    CAD    CAJ    .
 LJ1      CAJ    CAO    CAH    .
 LJ1      HAJ    CAJ    .      .
 LJ1      CAH    CAJ    CAF    .
 LJ1      HAH    CAH    .      .
 LJ1      CAF    CAH    CAG    .
 LJ1      HAF    CAF    .      .
 LJ1      CAG    CAF    CAI    .
 LJ1      HAG    CAG    .      .
 LJ1      CAI    CAG    HAI    .
 LJ1      HAI    CAI    .      END
 LJ1      CAM    CAK    .    ADD
 LJ1      CAO    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
 LJ1      CAA    CAM       single      1.506    0.020
 LJ1      HAA    CAA       single      1.059    0.020
 LJ1      HAAA   CAA       single      1.059    0.020
 LJ1      HAAB   CAA       single      1.059    0.020
 LJ1      CAM    CAK       double      1.390    0.020
 LJ1      CAM    CAQ       single      1.487    0.020
 LJ1      CAK    CAP       single      1.390    0.020
 LJ1      HAK    CAK       single      1.083    0.020
 LJ1      CAQ    OAC       single      1.362    0.020
 LJ1      CAN    CAQ       double      1.487    0.020
 LJ1      HOAC   OAC       single      0.967    0.020
 LJ1      CAB    CAN       single      1.506    0.020
 LJ1      CAL    CAN       single      1.390    0.020
 LJ1      HAB    CAB       single      1.059    0.020
 LJ1      HABA   CAB       single      1.059    0.020
 LJ1      HABB   CAB       single      1.059    0.020
 LJ1      CAP    CAL       double      1.390    0.020
 LJ1      HAL    CAL       single      1.083    0.020
 LJ1      CAE    CAP       single      1.480    0.020
 LJ1      CAD    CAE       double      1.330    0.020
 LJ1      HAE    CAE       single      1.077    0.020
 LJ1      CAO    CAD       single      1.480    0.020
 LJ1      HAD    CAD       single      1.077    0.020
 LJ1      CAO    CAI       double      1.390    0.020
 LJ1      CAJ    CAO       single      1.390    0.020
 LJ1      CAI    CAG       single      1.390    0.020
 LJ1      HAI    CAI       single      1.083    0.020
 LJ1      CAG    CAF       double      1.390    0.020
 LJ1      HAG    CAG       single      1.083    0.020
 LJ1      CAF    CAH       single      1.390    0.020
 LJ1      HAF    CAF       single      1.083    0.020
 LJ1      CAH    CAJ       double      1.390    0.020
 LJ1      HAH    CAH       single      1.083    0.020
 LJ1      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
 LJ1      HOAC   OAC    CAQ     109.470    3.000
 LJ1      OAC    CAQ    CAM     120.000    3.000
 LJ1      OAC    CAQ    CAN     120.000    3.000
 LJ1      CAM    CAQ    CAN     120.000    3.000
 LJ1      CAQ    CAM    CAA     120.000    3.000
 LJ1      CAQ    CAM    CAK     120.000    3.000
 LJ1      CAA    CAM    CAK     120.000    3.000
 LJ1      CAM    CAA    HAAB    109.470    3.000
 LJ1      CAM    CAA    HAAA    109.470    3.000
 LJ1      CAM    CAA    HAA     109.470    3.000
 LJ1      HAAB   CAA    HAAA    109.470    3.000
 LJ1      HAAB   CAA    HAA     109.470    3.000
 LJ1      HAAA   CAA    HAA     109.470    3.000
 LJ1      CAQ    CAN    CAB     120.000    3.000
 LJ1      CAQ    CAN    CAL     120.000    3.000
 LJ1      CAB    CAN    CAL     120.000    3.000
 LJ1      CAN    CAB    HABB    109.470    3.000
 LJ1      CAN    CAB    HABA    109.470    3.000
 LJ1      CAN    CAB    HAB     109.470    3.000
 LJ1      HABB   CAB    HABA    109.470    3.000
 LJ1      HABB   CAB    HAB     109.470    3.000
 LJ1      HABA   CAB    HAB     109.470    3.000
 LJ1      CAN    CAL    HAL     120.000    3.000
 LJ1      CAN    CAL    CAP     120.000    3.000
 LJ1      HAL    CAL    CAP     120.000    3.000
 LJ1      CAL    CAP    CAK     120.000    3.000
 LJ1      CAL    CAP    CAE     120.000    3.000
 LJ1      CAK    CAP    CAE     120.000    3.000
 LJ1      CAP    CAK    HAK     120.000    3.000
 LJ1      CAP    CAK    CAM     120.000    3.000
 LJ1      HAK    CAK    CAM     120.000    3.000
 LJ1      CAP    CAE    HAE     120.000    3.000
 LJ1      CAP    CAE    CAD     120.000    3.000
 LJ1      HAE    CAE    CAD     120.000    3.000
 LJ1      CAE    CAD    HAD     120.000    3.000
 LJ1      CAE    CAD    CAO     120.000    3.000
 LJ1      HAD    CAD    CAO     120.000    3.000
 LJ1      CAD    CAO    CAJ     120.000    3.000
 LJ1      CAD    CAO    CAI     120.000    3.000
 LJ1      CAJ    CAO    CAI     120.000    3.000
 LJ1      CAO    CAJ    HAJ     120.000    3.000
 LJ1      CAO    CAJ    CAH     120.000    3.000
 LJ1      HAJ    CAJ    CAH     120.000    3.000
 LJ1      CAJ    CAH    HAH     120.000    3.000
 LJ1      CAJ    CAH    CAF     120.000    3.000
 LJ1      HAH    CAH    CAF     120.000    3.000
 LJ1      CAH    CAF    HAF     120.000    3.000
 LJ1      CAH    CAF    CAG     120.000    3.000
 LJ1      HAF    CAF    CAG     120.000    3.000
 LJ1      CAF    CAG    HAG     120.000    3.000
 LJ1      CAF    CAG    CAI     120.000    3.000
 LJ1      HAG    CAG    CAI     120.000    3.000
 LJ1      CAG    CAI    HAI     120.000    3.000
 LJ1      CAG    CAI    CAO     120.000    3.000
 LJ1      HAI    CAI    CAO     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
 LJ1      var_1    HOAC   OAC    CAQ    CAN      -90.001   20.000   1
 LJ1      CONST_1  OAC    CAQ    CAM    CAA        0.000    0.000   0
 LJ1      CONST_2  CAQ    CAM    CAK    CAP        0.000    0.000   0
 LJ1      var_2    CAQ    CAM    CAA    HAA      -90.322   20.000   1
 LJ1      CONST_3  OAC    CAQ    CAN    CAL      180.000    0.000   0
 LJ1      var_3    CAQ    CAN    CAB    HAB       90.007   20.000   1
 LJ1      CONST_4  CAQ    CAN    CAL    CAP        0.000    0.000   0
 LJ1      CONST_5  CAN    CAL    CAP    CAE      180.000    0.000   0
 LJ1      CONST_6  CAL    CAP    CAK    CAM        0.000    0.000   0
 LJ1      var_4    CAL    CAP    CAE    CAD       -0.135   20.000   1
 LJ1      CONST_7  CAP    CAE    CAD    CAO      180.000    0.000   0
 LJ1      var_5    CAE    CAD    CAO    CAJ       -0.196   20.000   1
 LJ1      CONST_8  CAD    CAO    CAI    CAG      180.000    0.000   0
 LJ1      CONST_9  CAD    CAO    CAJ    CAH      180.000    0.000   0
 LJ1      CONST_10 CAO    CAJ    CAH    CAF        0.000    0.000   0
 LJ1      CONST_11 CAJ    CAH    CAF    CAG        0.000    0.000   0
 LJ1      CONST_12 CAH    CAF    CAG    CAI        0.000    0.000   0
 LJ1      CONST_13 CAF    CAG    CAI    CAO        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
 LJ1      plan-1    CAM       0.020
 LJ1      plan-1    CAA       0.020
 LJ1      plan-1    CAK       0.020
 LJ1      plan-1    CAQ       0.020
 LJ1      plan-1    CAN       0.020
 LJ1      plan-1    CAL       0.020
 LJ1      plan-1    CAP       0.020
 LJ1      plan-1    HAK       0.020
 LJ1      plan-1    OAC       0.020
 LJ1      plan-1    CAB       0.020
 LJ1      plan-1    HAL       0.020
 LJ1      plan-1    CAE       0.020
 LJ1      plan-1    HAE       0.020
 LJ1      plan-2    CAE       0.020
 LJ1      plan-2    CAP       0.020
 LJ1      plan-2    CAD       0.020
 LJ1      plan-2    HAE       0.020
 LJ1      plan-2    CAO       0.020
 LJ1      plan-2    HAD       0.020
 LJ1      plan-3    CAO       0.020
 LJ1      plan-3    CAD       0.020
 LJ1      plan-3    CAI       0.020
 LJ1      plan-3    CAJ       0.020
 LJ1      plan-3    CAG       0.020
 LJ1      plan-3    CAF       0.020
 LJ1      plan-3    CAH       0.020
 LJ1      plan-3    HAI       0.020
 LJ1      plan-3    HAG       0.020
 LJ1      plan-3    HAF       0.020
 LJ1      plan-3    HAH       0.020
 LJ1      plan-3    HAJ       0.020
 LJ1      plan-3    HAD       0.020
# ------------------------------------------------------
