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
BCE      BCE '(2Z)-N-biphenyl-4-yl-2-cyano-3-hydro' non-polymer        35  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BCE
#
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
 BCE           NAB    N    NS        0.000      0.000    0.000    0.000
 BCE           CAE    C    CSP       0.000     -0.783   -0.790   -0.231
 BCE           CAR    C    C         0.000     -1.770   -1.786   -0.521
 BCE           CAP    C    C         0.000     -1.518   -2.743   -1.459
 BCE           OAD    O    OH1       0.000     -2.445   -3.677   -1.732
 BCE           HOAD   H    H         0.000     -2.112   -4.276   -2.416
 BCE           CAA    C    CH3       0.000     -0.200   -2.752   -2.190
 BCE           HAAB   H    H         0.000      0.299   -3.669   -2.008
 BCE           HAAA   H    H         0.000     -0.371   -2.645   -3.230
 BCE           HAA    H    H         0.000      0.401   -1.950   -1.848
 BCE           CAQ    C    C         0.000     -3.056   -1.775    0.191
 BCE           OAC    O    O         0.000     -3.895   -2.621   -0.056
 BCE           NAO    N    NH1       0.000     -3.305   -0.830    1.118
 BCE           HNAO   H    H         0.000     -2.643   -0.083    1.267
 BCE           CAS    C    CR6       0.000     -4.479   -0.885    1.873
 BCE           CAL    C    CR16      0.000     -5.100    0.292    2.278
 BCE           HAL    H    H         0.000     -4.672    1.250    2.007
 BCE           CAN    C    CR16      0.000     -6.259    0.240    3.023
 BCE           HAN    H    H         0.000     -6.743    1.157    3.337
 BCE           CAK    C    CR16      0.000     -5.023   -2.115    2.224
 BCE           HAK    H    H         0.000     -4.535   -3.031    1.912
 BCE           CAM    C    CR16      0.000     -6.181   -2.171    2.969
 BCE           HAM    H    H         0.000     -6.604   -3.130    3.243
 BCE           CAU    C    CR6       0.000     -6.808   -0.993    3.371
 BCE           CAT    C    CR6       0.000     -8.056   -1.050    4.172
 BCE           CAI    C    CR16      0.000     -8.606   -2.282    4.521
 BCE           HAI    H    H         0.000     -8.124   -3.200    4.206
 BCE           CAJ    C    CR16      0.000     -8.680    0.127    4.579
 BCE           HAJ    H    H         0.000     -8.256    1.086    4.311
 BCE           CAH    C    CR16      0.000     -9.840    0.068    5.325
 BCE           HAH    H    H         0.000    -10.326    0.982    5.642
 BCE           CAF    C    CR16      0.000    -10.382   -1.158    5.669
 BCE           HAF    H    H         0.000    -11.293   -1.200    6.254
 BCE           CAG    C    CR16      0.000     -9.766   -2.330    5.267
 BCE           HAG    H    H         0.000    -10.195   -3.287    5.539
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
 BCE      NAB    n/a    CAE    START
 BCE      CAE    NAB    CAR    .
 BCE      CAR    CAE    CAQ    .
 BCE      CAP    CAR    CAA    .
 BCE      OAD    CAP    HOAD   .
 BCE      HOAD   OAD    .      .
 BCE      CAA    CAP    HAA    .
 BCE      HAAB   CAA    .      .
 BCE      HAAA   CAA    .      .
 BCE      HAA    CAA    .      .
 BCE      CAQ    CAR    NAO    .
 BCE      OAC    CAQ    .      .
 BCE      NAO    CAQ    CAS    .
 BCE      HNAO   NAO    .      .
 BCE      CAS    NAO    CAK    .
 BCE      CAL    CAS    CAN    .
 BCE      HAL    CAL    .      .
 BCE      CAN    CAL    HAN    .
 BCE      HAN    CAN    .      .
 BCE      CAK    CAS    CAM    .
 BCE      HAK    CAK    .      .
 BCE      CAM    CAK    CAU    .
 BCE      HAM    CAM    .      .
 BCE      CAU    CAM    CAT    .
 BCE      CAT    CAU    CAJ    .
 BCE      CAI    CAT    HAI    .
 BCE      HAI    CAI    .      .
 BCE      CAJ    CAT    CAH    .
 BCE      HAJ    CAJ    .      .
 BCE      CAH    CAJ    CAF    .
 BCE      HAH    CAH    .      .
 BCE      CAF    CAH    CAG    .
 BCE      HAF    CAF    .      .
 BCE      CAG    CAF    HAG    .
 BCE      HAG    CAG    .      END
 BCE      CAI    CAG    .    ADD
 BCE      CAU    CAN    .    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
 BCE      CAI    CAG       double      1.390    0.020
 BCE      CAI    CAT       single      1.390    0.020
 BCE      CAG    CAF       single      1.390    0.020
 BCE      CAF    CAH       double      1.390    0.020
 BCE      CAH    CAJ       single      1.390    0.020
 BCE      CAJ    CAT       double      1.390    0.020
 BCE      CAT    CAU       single      1.487    0.020
 BCE      CAU    CAN       double      1.390    0.020
 BCE      CAU    CAM       single      1.390    0.020
 BCE      CAN    CAL       single      1.390    0.020
 BCE      CAL    CAS       double      1.390    0.020
 BCE      CAM    CAK       double      1.390    0.020
 BCE      CAK    CAS       single      1.390    0.020
 BCE      CAS    NAO       single      1.350    0.020
 BCE      NAO    CAQ       single      1.330    0.020
 BCE      OAC    CAQ       double      1.220    0.020
 BCE      CAQ    CAR       single      1.460    0.020
 BCE      CAR    CAE       single      1.255    0.020
 BCE      CAP    CAR       double      1.330    0.020
 BCE      CAE    NAB       triple      1.158    0.020
 BCE      CAA    CAP       single      1.500    0.020
 BCE      OAD    CAP       single      1.330    0.020
 BCE      HAI    CAI       single      1.083    0.020
 BCE      HAG    CAG       single      1.083    0.020
 BCE      HAF    CAF       single      1.083    0.020
 BCE      HAH    CAH       single      1.083    0.020
 BCE      HAJ    CAJ       single      1.083    0.020
 BCE      HAN    CAN       single      1.083    0.020
 BCE      HAL    CAL       single      1.083    0.020
 BCE      HAM    CAM       single      1.083    0.020
 BCE      HAK    CAK       single      1.083    0.020
 BCE      HNAO   NAO       single      1.010    0.020
 BCE      HAA    CAA       single      1.059    0.020
 BCE      HAAA   CAA       single      1.059    0.020
 BCE      HAAB   CAA       single      1.059    0.020
 BCE      HOAD   OAD       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
 BCE      NAB    CAE    CAR     180.000    3.000
 BCE      CAE    CAR    CAP     120.000    3.000
 BCE      CAE    CAR    CAQ     120.000    3.000
 BCE      CAP    CAR    CAQ     120.000    3.000
 BCE      CAR    CAP    OAD     120.000    3.000
 BCE      CAR    CAP    CAA     120.000    3.000
 BCE      OAD    CAP    CAA     120.000    3.000
 BCE      CAP    OAD    HOAD    109.470    3.000
 BCE      CAP    CAA    HAAB    109.470    3.000
 BCE      CAP    CAA    HAAA    109.470    3.000
 BCE      CAP    CAA    HAA     109.470    3.000
 BCE      HAAB   CAA    HAAA    109.470    3.000
 BCE      HAAB   CAA    HAA     109.470    3.000
 BCE      HAAA   CAA    HAA     109.470    3.000
 BCE      CAR    CAQ    OAC     120.500    3.000
 BCE      CAR    CAQ    NAO     120.000    3.000
 BCE      OAC    CAQ    NAO     123.000    3.000
 BCE      CAQ    NAO    HNAO    120.000    3.000
 BCE      CAQ    NAO    CAS     120.000    3.000
 BCE      HNAO   NAO    CAS     120.000    3.000
 BCE      NAO    CAS    CAL     120.000    3.000
 BCE      NAO    CAS    CAK     120.000    3.000
 BCE      CAL    CAS    CAK     120.000    3.000
 BCE      CAS    CAL    HAL     120.000    3.000
 BCE      CAS    CAL    CAN     120.000    3.000
 BCE      HAL    CAL    CAN     120.000    3.000
 BCE      CAL    CAN    HAN     120.000    3.000
 BCE      CAL    CAN    CAU     120.000    3.000
 BCE      HAN    CAN    CAU     120.000    3.000
 BCE      CAS    CAK    HAK     120.000    3.000
 BCE      CAS    CAK    CAM     120.000    3.000
 BCE      HAK    CAK    CAM     120.000    3.000
 BCE      CAK    CAM    HAM     120.000    3.000
 BCE      CAK    CAM    CAU     120.000    3.000
 BCE      HAM    CAM    CAU     120.000    3.000
 BCE      CAM    CAU    CAT     120.000    3.000
 BCE      CAM    CAU    CAN     120.000    3.000
 BCE      CAT    CAU    CAN     120.000    3.000
 BCE      CAU    CAT    CAI     120.000    3.000
 BCE      CAU    CAT    CAJ     120.000    3.000
 BCE      CAI    CAT    CAJ     120.000    3.000
 BCE      CAT    CAI    HAI     120.000    3.000
 BCE      CAT    CAI    CAG     120.000    3.000
 BCE      HAI    CAI    CAG     120.000    3.000
 BCE      CAT    CAJ    HAJ     120.000    3.000
 BCE      CAT    CAJ    CAH     120.000    3.000
 BCE      HAJ    CAJ    CAH     120.000    3.000
 BCE      CAJ    CAH    HAH     120.000    3.000
 BCE      CAJ    CAH    CAF     120.000    3.000
 BCE      HAH    CAH    CAF     120.000    3.000
 BCE      CAH    CAF    HAF     120.000    3.000
 BCE      CAH    CAF    CAG     120.000    3.000
 BCE      HAF    CAF    CAG     120.000    3.000
 BCE      CAF    CAG    HAG     120.000    3.000
 BCE      CAF    CAG    CAI     120.000    3.000
 BCE      HAG    CAG    CAI     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
 BCE      var_1    NAB    CAE    CAR    CAQ        3.366   20.000   1
 BCE      CONST_1  CAE    CAR    CAP    CAA       -0.024    0.000   0
 BCE      var_2    CAR    CAP    OAD    HOAD     179.969   20.000   1
 BCE      var_3    CAR    CAP    CAA    HAA        0.078   20.000   1
 BCE      var_4    CAE    CAR    CAQ    NAO       -0.073   20.000   1
 BCE      CONST_2  CAR    CAQ    NAO    CAS      180.000    0.000   0
 BCE      var_5    CAQ    NAO    CAS    CAK       33.625   20.000   1
 BCE      CONST_3  NAO    CAS    CAL    CAN      180.000    0.000   0
 BCE      CONST_4  CAS    CAL    CAN    CAU        0.000    0.000   0
 BCE      CONST_5  NAO    CAS    CAK    CAM      180.000    0.000   0
 BCE      CONST_6  CAS    CAK    CAM    CAU        0.000    0.000   0
 BCE      CONST_7  CAK    CAM    CAU    CAT      180.000    0.000   0
 BCE      CONST_8  CAM    CAU    CAN    CAL        0.000    0.000   0
 BCE      CONST_9  CAM    CAU    CAT    CAJ      180.000    0.000   0
 BCE      CONST_10 CAU    CAT    CAI    CAG      180.000    0.000   0
 BCE      CONST_11 CAT    CAI    CAG    CAF        0.000    0.000   0
 BCE      CONST_12 CAU    CAT    CAJ    CAH      180.000    0.000   0
 BCE      CONST_13 CAT    CAJ    CAH    CAF        0.000    0.000   0
 BCE      CONST_14 CAJ    CAH    CAF    CAG        0.000    0.000   0
 BCE      CONST_15 CAH    CAF    CAG    CAI        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
 BCE      plan-1    CAI       0.020
 BCE      plan-1    CAG       0.020
 BCE      plan-1    CAT       0.020
 BCE      plan-1    HAI       0.020
 BCE      plan-1    CAF       0.020
 BCE      plan-1    CAH       0.020
 BCE      plan-1    CAJ       0.020
 BCE      plan-1    HAG       0.020
 BCE      plan-1    HAF       0.020
 BCE      plan-1    HAH       0.020
 BCE      plan-1    HAJ       0.020
 BCE      plan-1    CAU       0.020
 BCE      plan-2    CAU       0.020
 BCE      plan-2    CAT       0.020
 BCE      plan-2    CAN       0.020
 BCE      plan-2    CAM       0.020
 BCE      plan-2    CAL       0.020
 BCE      plan-2    CAK       0.020
 BCE      plan-2    CAS       0.020
 BCE      plan-2    HAN       0.020
 BCE      plan-2    HAL       0.020
 BCE      plan-2    HAM       0.020
 BCE      plan-2    HAK       0.020
 BCE      plan-2    NAO       0.020
 BCE      plan-2    HNAO      0.020
 BCE      plan-3    NAO       0.020
 BCE      plan-3    CAS       0.020
 BCE      plan-3    CAQ       0.020
 BCE      plan-3    HNAO      0.020
 BCE      plan-4    CAQ       0.020
 BCE      plan-4    NAO       0.020
 BCE      plan-4    OAC       0.020
 BCE      plan-4    CAR       0.020
 BCE      plan-4    HNAO      0.020
 BCE      plan-5    CAR       0.020
 BCE      plan-5    CAQ       0.020
 BCE      plan-5    CAE       0.020
 BCE      plan-5    CAP       0.020
 BCE      plan-5    CAA       0.020
 BCE      plan-5    OAD       0.020
# ------------------------------------------------------
