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
CJH      CJH '(2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-' non-polymer        42  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CJH
#
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
 CJH           NAC    N    NS        0.000      0.000    0.000    0.000
 CJH           CAF    C    CSP       0.000     -0.868    0.660    0.318
 CJH           CAT    C    C         0.000     -1.962    1.493    0.719
 CJH           CAR    C    C         0.000     -3.072    1.586   -0.069
 CJH           OAE    O    OH1       0.000     -4.099    2.367    0.309
 CJH           HOAE   H    H         0.000     -4.802    2.323   -0.355
 CJH           CAB    C    CH3       0.000     -3.146    0.813   -1.360
 CJH           HABB   H    H         0.000     -3.747    1.342   -2.055
 CJH           HABA   H    H         0.000     -2.172    0.693   -1.757
 CJH           HAB    H    H         0.000     -3.573   -0.139   -1.179
 CJH           CAS    C    C         0.000     -1.890    2.246    1.979
 CJH           OAD    O    O         0.000     -2.819    2.952    2.320
 CJH           NAP    N    NH1       0.000     -0.794    2.154    2.757
 CJH           HNAP   H    H         0.000      0.010    1.632    2.438
 CJH           CAU    C    CR6       0.000     -0.767    2.781    4.006
 CJH           CAJ    C    CR16      0.000      0.425    3.299    4.497
 CJH           HAJ    H    H         0.000      1.333    3.216    3.913
 CJH           CAM    C    CR16      0.000      0.452    3.919    5.728
 CJH           HAM    H    H         0.000      1.381    4.324    6.111
 CJH           CAI    C    CR16      0.000     -1.933    2.880    4.756
 CJH           HAI    H    H         0.000     -2.860    2.470    4.374
 CJH           CAL    C    CR16      0.000     -1.910    3.499    5.988
 CJH           HAL    H    H         0.000     -2.818    3.576    6.573
 CJH           CAW    C    CR6       0.000     -0.716    4.025    6.480
 CJH           CAX    C    CR6       0.000     -0.689    4.690    7.806
 CJH           CAN    C    CR16      0.000     -1.857    4.797    8.559
 CJH           HAN    H    H         0.000     -2.787    4.393    8.178
 CJH           CAK    C    CR16      0.000      0.504    5.213    8.302
 CJH           HAK    H    H         0.000      1.414    5.130    7.721
 CJH           CAG    C    CR16      0.000      0.526    5.835    9.533
 CJH           HAG    H    H         0.000      1.454    6.242    9.916
 CJH           CAH    C    CR16      0.000     -0.632    5.940   10.280
 CJH           HAH    H    H         0.000     -0.610    6.430   11.246
 CJH           CAV    C    CR6       0.000     -1.825    5.419    9.795
 CJH           OAQ    O    O2        0.000     -2.962    5.524   10.533
 CJH           CAO    C    CH2       0.000     -2.856    6.178   11.799
 CJH           HAO    H    H         0.000     -2.505    7.202   11.651
 CJH           HAOA   H    H         0.000     -2.146    5.638   12.429
 CJH           CAA    C    CH3       0.000     -4.227    6.201   12.478
 CJH           HAAB   H    H         0.000     -4.570    5.208   12.621
 CJH           HAAA   H    H         0.000     -4.152    6.685   13.418
 CJH           HAA    H    H         0.000     -4.918    6.726   11.868
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
 CJH      NAC    n/a    CAF    START
 CJH      CAF    NAC    CAT    .
 CJH      CAT    CAF    CAS    .
 CJH      CAR    CAT    CAB    .
 CJH      OAE    CAR    HOAE   .
 CJH      HOAE   OAE    .      .
 CJH      CAB    CAR    HAB    .
 CJH      HABB   CAB    .      .
 CJH      HABA   CAB    .      .
 CJH      HAB    CAB    .      .
 CJH      CAS    CAT    NAP    .
 CJH      OAD    CAS    .      .
 CJH      NAP    CAS    CAU    .
 CJH      HNAP   NAP    .      .
 CJH      CAU    NAP    CAI    .
 CJH      CAJ    CAU    CAM    .
 CJH      HAJ    CAJ    .      .
 CJH      CAM    CAJ    HAM    .
 CJH      HAM    CAM    .      .
 CJH      CAI    CAU    CAL    .
 CJH      HAI    CAI    .      .
 CJH      CAL    CAI    CAW    .
 CJH      HAL    CAL    .      .
 CJH      CAW    CAL    CAX    .
 CJH      CAX    CAW    CAK    .
 CJH      CAN    CAX    HAN    .
 CJH      HAN    CAN    .      .
 CJH      CAK    CAX    CAG    .
 CJH      HAK    CAK    .      .
 CJH      CAG    CAK    CAH    .
 CJH      HAG    CAG    .      .
 CJH      CAH    CAG    CAV    .
 CJH      HAH    CAH    .      .
 CJH      CAV    CAH    OAQ    .
 CJH      OAQ    CAV    CAO    .
 CJH      CAO    OAQ    CAA    .
 CJH      HAO    CAO    .      .
 CJH      HAOA   CAO    .      .
 CJH      CAA    CAO    HAA    .
 CJH      HAAB   CAA    .      .
 CJH      HAAA   CAA    .      .
 CJH      HAA    CAA    .      END
 CJH      CAV    CAN    .    ADD
 CJH      CAW    CAM    .    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
 CJH      CAA    CAO       single      1.513    0.020
 CJH      CAO    OAQ       single      1.426    0.020
 CJH      OAQ    CAV       single      1.370    0.020
 CJH      CAV    CAN       double      1.390    0.020
 CJH      CAV    CAH       single      1.390    0.020
 CJH      CAN    CAX       single      1.390    0.020
 CJH      CAH    CAG       double      1.390    0.020
 CJH      CAG    CAK       single      1.390    0.020
 CJH      CAK    CAX       double      1.390    0.020
 CJH      CAX    CAW       single      1.487    0.020
 CJH      CAW    CAM       double      1.390    0.020
 CJH      CAW    CAL       single      1.390    0.020
 CJH      CAM    CAJ       single      1.390    0.020
 CJH      CAJ    CAU       double      1.390    0.020
 CJH      CAL    CAI       double      1.390    0.020
 CJH      CAI    CAU       single      1.390    0.020
 CJH      CAU    NAP       single      1.350    0.020
 CJH      NAP    CAS       single      1.330    0.020
 CJH      OAD    CAS       double      1.220    0.020
 CJH      CAS    CAT       single      1.460    0.020
 CJH      CAT    CAF       single      1.255    0.020
 CJH      CAR    CAT       double      1.330    0.020
 CJH      CAF    NAC       triple      1.158    0.020
 CJH      CAB    CAR       single      1.500    0.020
 CJH      OAE    CAR       single      1.330    0.020
 CJH      HAA    CAA       single      1.059    0.020
 CJH      HAAA   CAA       single      1.059    0.020
 CJH      HAAB   CAA       single      1.059    0.020
 CJH      HAO    CAO       single      1.092    0.020
 CJH      HAOA   CAO       single      1.092    0.020
 CJH      HAN    CAN       single      1.083    0.020
 CJH      HAH    CAH       single      1.083    0.020
 CJH      HAG    CAG       single      1.083    0.020
 CJH      HAK    CAK       single      1.083    0.020
 CJH      HAM    CAM       single      1.083    0.020
 CJH      HAJ    CAJ       single      1.083    0.020
 CJH      HAL    CAL       single      1.083    0.020
 CJH      HAI    CAI       single      1.083    0.020
 CJH      HNAP   NAP       single      1.010    0.020
 CJH      HAB    CAB       single      1.059    0.020
 CJH      HABA   CAB       single      1.059    0.020
 CJH      HABB   CAB       single      1.059    0.020
 CJH      HOAE   OAE       single      0.967    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
 CJH      NAC    CAF    CAT     180.000    3.000
 CJH      CAF    CAT    CAR     120.000    3.000
 CJH      CAF    CAT    CAS     120.000    3.000
 CJH      CAR    CAT    CAS     120.000    3.000
 CJH      CAT    CAR    OAE     120.000    3.000
 CJH      CAT    CAR    CAB     120.000    3.000
 CJH      OAE    CAR    CAB     120.000    3.000
 CJH      CAR    OAE    HOAE    109.470    3.000
 CJH      CAR    CAB    HABB    109.470    3.000
 CJH      CAR    CAB    HABA    109.470    3.000
 CJH      CAR    CAB    HAB     109.470    3.000
 CJH      HABB   CAB    HABA    109.470    3.000
 CJH      HABB   CAB    HAB     109.470    3.000
 CJH      HABA   CAB    HAB     109.470    3.000
 CJH      CAT    CAS    OAD     120.500    3.000
 CJH      CAT    CAS    NAP     120.000    3.000
 CJH      OAD    CAS    NAP     123.000    3.000
 CJH      CAS    NAP    HNAP    120.000    3.000
 CJH      CAS    NAP    CAU     120.000    3.000
 CJH      HNAP   NAP    CAU     120.000    3.000
 CJH      NAP    CAU    CAJ     120.000    3.000
 CJH      NAP    CAU    CAI     120.000    3.000
 CJH      CAJ    CAU    CAI     120.000    3.000
 CJH      CAU    CAJ    HAJ     120.000    3.000
 CJH      CAU    CAJ    CAM     120.000    3.000
 CJH      HAJ    CAJ    CAM     120.000    3.000
 CJH      CAJ    CAM    HAM     120.000    3.000
 CJH      CAJ    CAM    CAW     120.000    3.000
 CJH      HAM    CAM    CAW     120.000    3.000
 CJH      CAU    CAI    HAI     120.000    3.000
 CJH      CAU    CAI    CAL     120.000    3.000
 CJH      HAI    CAI    CAL     120.000    3.000
 CJH      CAI    CAL    HAL     120.000    3.000
 CJH      CAI    CAL    CAW     120.000    3.000
 CJH      HAL    CAL    CAW     120.000    3.000
 CJH      CAL    CAW    CAX     120.000    3.000
 CJH      CAL    CAW    CAM     120.000    3.000
 CJH      CAX    CAW    CAM     120.000    3.000
 CJH      CAW    CAX    CAN     120.000    3.000
 CJH      CAW    CAX    CAK     120.000    3.000
 CJH      CAN    CAX    CAK     120.000    3.000
 CJH      CAX    CAN    HAN     120.000    3.000
 CJH      CAX    CAN    CAV     120.000    3.000
 CJH      HAN    CAN    CAV     120.000    3.000
 CJH      CAX    CAK    HAK     120.000    3.000
 CJH      CAX    CAK    CAG     120.000    3.000
 CJH      HAK    CAK    CAG     120.000    3.000
 CJH      CAK    CAG    HAG     120.000    3.000
 CJH      CAK    CAG    CAH     120.000    3.000
 CJH      HAG    CAG    CAH     120.000    3.000
 CJH      CAG    CAH    HAH     120.000    3.000
 CJH      CAG    CAH    CAV     120.000    3.000
 CJH      HAH    CAH    CAV     120.000    3.000
 CJH      CAH    CAV    OAQ     120.000    3.000
 CJH      CAH    CAV    CAN     120.000    3.000
 CJH      OAQ    CAV    CAN     120.000    3.000
 CJH      CAV    OAQ    CAO     120.000    3.000
 CJH      OAQ    CAO    HAO     109.470    3.000
 CJH      OAQ    CAO    HAOA    109.470    3.000
 CJH      OAQ    CAO    CAA     109.470    3.000
 CJH      HAO    CAO    HAOA    107.900    3.000
 CJH      HAO    CAO    CAA     109.470    3.000
 CJH      HAOA   CAO    CAA     109.470    3.000
 CJH      CAO    CAA    HAAB    109.470    3.000
 CJH      CAO    CAA    HAAA    109.470    3.000
 CJH      CAO    CAA    HAA     109.470    3.000
 CJH      HAAB   CAA    HAAA    109.470    3.000
 CJH      HAAB   CAA    HAA     109.470    3.000
 CJH      HAAA   CAA    HAA     109.470    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
 CJH      var_1    NAC    CAF    CAT    CAS        6.016   20.000   1
 CJH      CONST_1  CAF    CAT    CAR    CAB       -0.016    0.000   0
 CJH      var_2    CAT    CAR    OAE    HOAE     179.984   20.000   1
 CJH      var_3    CAT    CAR    CAB    HAB       90.025   20.000   1
 CJH      var_4    CAF    CAT    CAS    NAP        0.014   20.000   1
 CJH      CONST_2  CAT    CAS    NAP    CAU      180.000    0.000   0
 CJH      var_5    CAS    NAP    CAU    CAI       33.631   20.000   1
 CJH      CONST_3  NAP    CAU    CAJ    CAM      180.000    0.000   0
 CJH      CONST_4  CAU    CAJ    CAM    CAW        0.000    0.000   0
 CJH      CONST_5  NAP    CAU    CAI    CAL      180.000    0.000   0
 CJH      CONST_6  CAU    CAI    CAL    CAW        0.000    0.000   0
 CJH      CONST_7  CAI    CAL    CAW    CAX      180.000    0.000   0
 CJH      CONST_8  CAL    CAW    CAM    CAJ        0.000    0.000   0
 CJH      CONST_9  CAL    CAW    CAX    CAK      180.000    0.000   0
 CJH      CONST_10 CAW    CAX    CAN    CAV      180.000    0.000   0
 CJH      CONST_11 CAW    CAX    CAK    CAG      180.000    0.000   0
 CJH      CONST_12 CAX    CAK    CAG    CAH        0.000    0.000   0
 CJH      CONST_13 CAK    CAG    CAH    CAV        0.000    0.000   0
 CJH      CONST_14 CAG    CAH    CAV    OAQ      180.000    0.000   0
 CJH      CONST_15 CAH    CAV    CAN    CAX        0.000    0.000   0
 CJH      var_6    CAH    CAV    OAQ    CAO       -0.230   20.000   1
 CJH      var_7    CAV    OAQ    CAO    CAA      179.977   20.000   1
 CJH      var_8    OAQ    CAO    CAA    HAA      -60.042   20.000   3
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
 CJH      plan-1    CAV       0.020
 CJH      plan-1    OAQ       0.020
 CJH      plan-1    CAN       0.020
 CJH      plan-1    CAH       0.020
 CJH      plan-1    CAG       0.020
 CJH      plan-1    CAK       0.020
 CJH      plan-1    CAX       0.020
 CJH      plan-1    HAN       0.020
 CJH      plan-1    HAH       0.020
 CJH      plan-1    HAG       0.020
 CJH      plan-1    HAK       0.020
 CJH      plan-1    CAW       0.020
 CJH      plan-2    CAW       0.020
 CJH      plan-2    CAX       0.020
 CJH      plan-2    CAM       0.020
 CJH      plan-2    CAL       0.020
 CJH      plan-2    CAJ       0.020
 CJH      plan-2    CAI       0.020
 CJH      plan-2    CAU       0.020
 CJH      plan-2    HAM       0.020
 CJH      plan-2    HAJ       0.020
 CJH      plan-2    HAL       0.020
 CJH      plan-2    HAI       0.020
 CJH      plan-2    NAP       0.020
 CJH      plan-2    HNAP      0.020
 CJH      plan-3    NAP       0.020
 CJH      plan-3    CAU       0.020
 CJH      plan-3    CAS       0.020
 CJH      plan-3    HNAP      0.020
 CJH      plan-4    CAS       0.020
 CJH      plan-4    NAP       0.020
 CJH      plan-4    OAD       0.020
 CJH      plan-4    CAT       0.020
 CJH      plan-4    HNAP      0.020
 CJH      plan-5    CAT       0.020
 CJH      plan-5    CAS       0.020
 CJH      plan-5    CAF       0.020
 CJH      plan-5    CAR       0.020
 CJH      plan-5    CAB       0.020
 CJH      plan-5    OAE       0.020
# ------------------------------------------------------
