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
WI2      WI2 '1-[3-amino-6-(3-methoxyphenyl)pyrazi' non-polymer        43  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WI2
#
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
 WI2           OAC    O    OC       -0.500      0.000    0.000    0.000
 WI2           CAQ    C    C         0.000     -0.864    0.385   -0.819
 WI2           OAD    O    OC       -0.500     -0.515    0.998   -1.852
 WI2           CAW    C    CH1       0.000     -2.323    0.111   -0.560
 WI2           HAW    H    H         0.000     -2.486   -0.973   -0.491
 WI2           CAJ    C    CH2       0.000     -3.161    0.683   -1.707
 WI2           HAJ2   H    H         0.000     -2.895    0.181   -2.639
 WI2           HAJ1   H    H         0.000     -2.968    1.753   -1.803
 WI2           CAK    C    CH2       0.000     -2.744    0.778    0.752
 WI2           HAK1   H    H         0.000     -2.544    1.850    0.699
 WI2           HAK2   H    H         0.000     -2.179    0.344    1.580
 WI2           CAM    C    CH2       0.000     -4.239    0.547    0.978
 WI2           HAM1   H    H         0.000     -4.545    1.033    1.907
 WI2           HAM2   H    H         0.000     -4.435   -0.525    1.048
 WI2           NAX    N    NT        0.000     -4.998    1.113   -0.144
 WI2           CAL    C    CH2       0.000     -4.645    0.456   -1.409
 WI2           HAL2   H    H         0.000     -5.249    0.876   -2.217
 WI2           HAL1   H    H         0.000     -4.842   -0.615   -1.329
 WI2           CAV    C    CR6       0.000     -6.368    1.037    0.092
 WI2           CAR    C    CR6       0.000     -7.131    2.212    0.184
 WI2           NAB    N    NH2       0.000     -6.520    3.453    0.040
 WI2           HAB2   H    H         0.000     -7.046    4.310    0.185
 WI2           HAB1   H    H         0.000     -5.537    3.520   -0.213
 WI2           NAN    N    NRD6      0.000     -8.435    2.137    0.408
 WI2           CAH    C    CR16      0.000     -9.017    0.958    0.544
 WI2           HAH    H    H         0.000    -10.084    0.900    0.723
 WI2           CAU    C    CR6       0.000     -8.264   -0.208    0.459
 WI2           NAO    N    NRD6      0.000     -6.953   -0.140    0.234
 WI2           CAT    C    CR6       0.000     -8.921   -1.528    0.619
 WI2           CAG    C    CR16      0.000     -8.155   -2.693    0.632
 WI2           HAG    H    H         0.000     -7.079   -2.635    0.526
 WI2           CAE    C    CR16      0.000     -8.769   -3.920    0.781
 WI2           HAE    H    H         0.000     -8.173   -4.825    0.791
 WI2           CAF    C    CR16      0.000    -10.142   -3.998    0.917
 WI2           HAF    H    H         0.000    -10.618   -4.963    1.038
 WI2           CAS    C    CR6       0.000    -10.913   -2.844    0.899
 WI2           CAI    C    CR16      0.000    -10.305   -1.608    0.751
 WI2           HAI    H    H         0.000    -10.905   -0.707    0.737
 WI2           OAP    O    O2        0.000    -12.263   -2.926    1.029
 WI2           CAA    C    CH3       0.000    -12.822   -4.232    1.178
 WI2           HAA3   H    H         0.000    -13.875   -4.159    1.269
 WI2           HAA2   H    H         0.000    -12.582   -4.819    0.329
 WI2           HAA1   H    H         0.000    -12.425   -4.690    2.047
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
 WI2      OAC    n/a    CAQ    START
 WI2      CAQ    OAC    CAW    .
 WI2      OAD    CAQ    .      .
 WI2      CAW    CAQ    CAK    .
 WI2      HAW    CAW    .      .
 WI2      CAJ    CAW    HAJ1   .
 WI2      HAJ2   CAJ    .      .
 WI2      HAJ1   CAJ    .      .
 WI2      CAK    CAW    CAM    .
 WI2      HAK1   CAK    .      .
 WI2      HAK2   CAK    .      .
 WI2      CAM    CAK    NAX    .
 WI2      HAM1   CAM    .      .
 WI2      HAM2   CAM    .      .
 WI2      NAX    CAM    CAV    .
 WI2      CAL    NAX    HAL1   .
 WI2      HAL2   CAL    .      .
 WI2      HAL1   CAL    .      .
 WI2      CAV    NAX    CAR    .
 WI2      CAR    CAV    NAN    .
 WI2      NAB    CAR    HAB1   .
 WI2      HAB2   NAB    .      .
 WI2      HAB1   NAB    .      .
 WI2      NAN    CAR    CAH    .
 WI2      CAH    NAN    CAU    .
 WI2      HAH    CAH    .      .
 WI2      CAU    CAH    CAT    .
 WI2      NAO    CAU    .      .
 WI2      CAT    CAU    CAG    .
 WI2      CAG    CAT    CAE    .
 WI2      HAG    CAG    .      .
 WI2      CAE    CAG    CAF    .
 WI2      HAE    CAE    .      .
 WI2      CAF    CAE    CAS    .
 WI2      HAF    CAF    .      .
 WI2      CAS    CAF    OAP    .
 WI2      CAI    CAS    HAI    .
 WI2      HAI    CAI    .      .
 WI2      OAP    CAS    CAA    .
 WI2      CAA    OAP    HAA1   .
 WI2      HAA3   CAA    .      .
 WI2      HAA2   CAA    .      .
 WI2      HAA1   CAA    .      END
 WI2      CAL    CAJ    .    ADD
 WI2      CAV    NAO    .    ADD
 WI2      CAT    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
 WI2      CAL    CAJ       single      1.524    0.020
 WI2      CAL    NAX       single      1.469    0.020
 WI2      CAJ    CAW       single      1.524    0.020
 WI2      CAW    CAQ       single      1.500    0.020
 WI2      CAK    CAW       single      1.524    0.020
 WI2      OAD    CAQ       deloc       1.250    0.020
 WI2      CAQ    OAC       deloc       1.250    0.020
 WI2      CAM    CAK       single      1.524    0.020
 WI2      NAX    CAM       single      1.469    0.020
 WI2      CAV    NAX       single      1.405    0.020
 WI2      CAV    NAO       double      1.350    0.020
 WI2      CAR    CAV       single      1.487    0.020
 WI2      NAO    CAU       single      1.350    0.020
 WI2      NAB    CAR       single      1.355    0.020
 WI2      NAN    CAR       double      1.350    0.020
 WI2      CAH    NAN       single      1.337    0.020
 WI2      CAU    CAH       double      1.390    0.020
 WI2      CAT    CAU       single      1.487    0.020
 WI2      CAT    CAI       single      1.390    0.020
 WI2      CAG    CAT       double      1.390    0.020
 WI2      CAI    CAS       double      1.390    0.020
 WI2      CAE    CAG       single      1.390    0.020
 WI2      CAF    CAE       double      1.390    0.020
 WI2      CAS    CAF       single      1.390    0.020
 WI2      OAP    CAS       single      1.370    0.020
 WI2      CAA    OAP       single      1.426    0.020
 WI2      HAL1   CAL       single      1.092    0.020
 WI2      HAL2   CAL       single      1.092    0.020
 WI2      HAJ1   CAJ       single      1.092    0.020
 WI2      HAJ2   CAJ       single      1.092    0.020
 WI2      HAW    CAW       single      1.099    0.020
 WI2      HAK1   CAK       single      1.092    0.020
 WI2      HAK2   CAK       single      1.092    0.020
 WI2      HAM1   CAM       single      1.092    0.020
 WI2      HAM2   CAM       single      1.092    0.020
 WI2      HAB1   NAB       single      1.010    0.020
 WI2      HAB2   NAB       single      1.010    0.020
 WI2      HAH    CAH       single      1.083    0.020
 WI2      HAI    CAI       single      1.083    0.020
 WI2      HAG    CAG       single      1.083    0.020
 WI2      HAE    CAE       single      1.083    0.020
 WI2      HAF    CAF       single      1.083    0.020
 WI2      HAA1   CAA       single      1.059    0.020
 WI2      HAA2   CAA       single      1.059    0.020
 WI2      HAA3   CAA       single      1.059    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
 WI2      OAC    CAQ    OAD     123.000    3.000
 WI2      OAC    CAQ    CAW     118.500    3.000
 WI2      OAD    CAQ    CAW     118.500    3.000
 WI2      CAQ    CAW    HAW     108.810    3.000
 WI2      CAQ    CAW    CAJ     109.470    3.000
 WI2      CAQ    CAW    CAK     109.470    3.000
 WI2      HAW    CAW    CAJ     108.340    3.000
 WI2      HAW    CAW    CAK     108.340    3.000
 WI2      CAJ    CAW    CAK     109.470    3.000
 WI2      CAW    CAJ    HAJ2    109.470    3.000
 WI2      CAW    CAJ    HAJ1    109.470    3.000
 WI2      CAW    CAJ    CAL     111.000    3.000
 WI2      HAJ2   CAJ    HAJ1    107.900    3.000
 WI2      HAJ2   CAJ    CAL     109.470    3.000
 WI2      HAJ1   CAJ    CAL     109.470    3.000
 WI2      CAW    CAK    HAK1    109.470    3.000
 WI2      CAW    CAK    HAK2    109.470    3.000
 WI2      CAW    CAK    CAM     111.000    3.000
 WI2      HAK1   CAK    HAK2    107.900    3.000
 WI2      HAK1   CAK    CAM     109.470    3.000
 WI2      HAK2   CAK    CAM     109.470    3.000
 WI2      CAK    CAM    HAM1    109.470    3.000
 WI2      CAK    CAM    HAM2    109.470    3.000
 WI2      CAK    CAM    NAX     109.470    3.000
 WI2      HAM1   CAM    HAM2    107.900    3.000
 WI2      HAM1   CAM    NAX     109.470    3.000
 WI2      HAM2   CAM    NAX     109.470    3.000
 WI2      CAM    NAX    CAL     109.470    3.000
 WI2      CAM    NAX    CAV     109.500    3.000
 WI2      CAL    NAX    CAV     109.500    3.000
 WI2      NAX    CAL    HAL2    109.470    3.000
 WI2      NAX    CAL    HAL1    109.470    3.000
 WI2      NAX    CAL    CAJ     109.470    3.000
 WI2      HAL2   CAL    HAL1    107.900    3.000
 WI2      HAL2   CAL    CAJ     109.470    3.000
 WI2      HAL1   CAL    CAJ     109.470    3.000
 WI2      NAX    CAV    CAR     120.000    3.000
 WI2      NAX    CAV    NAO     120.000    3.000
 WI2      CAR    CAV    NAO     120.000    3.000
 WI2      CAV    CAR    NAB     120.000    3.000
 WI2      CAV    CAR    NAN     120.000    3.000
 WI2      NAB    CAR    NAN     120.000    3.000
 WI2      CAR    NAB    HAB2    120.000    3.000
 WI2      CAR    NAB    HAB1    120.000    3.000
 WI2      HAB2   NAB    HAB1    120.000    3.000
 WI2      CAR    NAN    CAH     120.000    3.000
 WI2      NAN    CAH    HAH     120.000    3.000
 WI2      NAN    CAH    CAU     120.000    3.000
 WI2      HAH    CAH    CAU     120.000    3.000
 WI2      CAH    CAU    NAO     120.000    3.000
 WI2      CAH    CAU    CAT     120.000    3.000
 WI2      NAO    CAU    CAT     120.000    3.000
 WI2      CAU    NAO    CAV     120.000    3.000
 WI2      CAU    CAT    CAG     120.000    3.000
 WI2      CAU    CAT    CAI     120.000    3.000
 WI2      CAG    CAT    CAI     120.000    3.000
 WI2      CAT    CAG    HAG     120.000    3.000
 WI2      CAT    CAG    CAE     120.000    3.000
 WI2      HAG    CAG    CAE     120.000    3.000
 WI2      CAG    CAE    HAE     120.000    3.000
 WI2      CAG    CAE    CAF     120.000    3.000
 WI2      HAE    CAE    CAF     120.000    3.000
 WI2      CAE    CAF    HAF     120.000    3.000
 WI2      CAE    CAF    CAS     120.000    3.000
 WI2      HAF    CAF    CAS     120.000    3.000
 WI2      CAF    CAS    CAI     120.000    3.000
 WI2      CAF    CAS    OAP     120.000    3.000
 WI2      CAI    CAS    OAP     120.000    3.000
 WI2      CAS    CAI    HAI     120.000    3.000
 WI2      CAS    CAI    CAT     120.000    3.000
 WI2      HAI    CAI    CAT     120.000    3.000
 WI2      CAS    OAP    CAA     120.000    3.000
 WI2      OAP    CAA    HAA3    109.470    3.000
 WI2      OAP    CAA    HAA2    109.470    3.000
 WI2      OAP    CAA    HAA1    109.470    3.000
 WI2      HAA3   CAA    HAA2    109.470    3.000
 WI2      HAA3   CAA    HAA1    109.470    3.000
 WI2      HAA2   CAA    HAA1    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
 WI2      var_1    OAC    CAQ    CAW    CAK       60.282   20.000   3
 WI2      var_2    CAQ    CAW    CAJ    CAL      180.000   20.000   3
 WI2      var_3    CAQ    CAW    CAK    CAM      180.000   20.000   3
 WI2      var_4    CAW    CAK    CAM    NAX      -60.000   20.000   3
 WI2      var_5    CAK    CAM    NAX    CAV      180.000   20.000   1
 WI2      var_6    CAM    NAX    CAL    CAJ      -60.000   20.000   1
 WI2      var_7    NAX    CAL    CAJ    CAW       60.000   20.000   3
 WI2      var_8    CAM    NAX    CAV    CAR      117.568   20.000   1
 WI2      CONST_1  NAX    CAV    NAO    CAU      180.000    0.000   0
 WI2      CONST_2  NAX    CAV    CAR    NAN      180.000    0.000   0
 WI2      CONST_3  CAV    CAR    NAB    HAB1       5.415    0.000   0
 WI2      CONST_4  CAV    CAR    NAN    CAH        0.000    0.000   0
 WI2      CONST_5  CAR    NAN    CAH    CAU        0.000    0.000   0
 WI2      CONST_6  NAN    CAH    CAU    CAT      180.000    0.000   0
 WI2      CONST_7  CAH    CAU    NAO    CAV        0.000    0.000   0
 WI2      CONST_8  CAH    CAU    CAT    CAG      180.000    0.000   0
 WI2      CONST_9  CAU    CAT    CAI    CAS      180.000    0.000   0
 WI2      CONST_10 CAU    CAT    CAG    CAE      180.000    0.000   0
 WI2      CONST_11 CAT    CAG    CAE    CAF        0.000    0.000   0
 WI2      CONST_12 CAG    CAE    CAF    CAS        0.000    0.000   0
 WI2      CONST_13 CAE    CAF    CAS    OAP      180.000    0.000   0
 WI2      CONST_14 CAF    CAS    CAI    CAT        0.000    0.000   0
 WI2      var_9    CAF    CAS    OAP    CAA       -0.108   20.000   1
 WI2      var_10   CAS    OAP    CAA    HAA1      60.025   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WI2      chir_01  CAW    CAJ    CAQ    CAK       negativ
 WI2      chir_02  NAX    CAL    CAM    CAV       positiv
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
 WI2      plan-1    CAQ       0.020
 WI2      plan-1    CAW       0.020
 WI2      plan-1    OAD       0.020
 WI2      plan-1    OAC       0.020
 WI2      plan-2    CAV       0.020
 WI2      plan-2    NAX       0.020
 WI2      plan-2    NAO       0.020
 WI2      plan-2    CAR       0.020
 WI2      plan-2    NAN       0.020
 WI2      plan-2    CAH       0.020
 WI2      plan-2    CAU       0.020
 WI2      plan-2    NAB       0.020
 WI2      plan-2    HAH       0.020
 WI2      plan-2    CAT       0.020
 WI2      plan-2    HAB2      0.020
 WI2      plan-2    HAB1      0.020
 WI2      plan-3    NAB       0.020
 WI2      plan-3    CAR       0.020
 WI2      plan-3    HAB1      0.020
 WI2      plan-3    HAB2      0.020
 WI2      plan-4    CAT       0.020
 WI2      plan-4    CAU       0.020
 WI2      plan-4    CAI       0.020
 WI2      plan-4    CAG       0.020
 WI2      plan-4    CAE       0.020
 WI2      plan-4    CAF       0.020
 WI2      plan-4    CAS       0.020
 WI2      plan-4    HAI       0.020
 WI2      plan-4    HAG       0.020
 WI2      plan-4    HAE       0.020
 WI2      plan-4    HAF       0.020
 WI2      plan-4    OAP       0.020
# ------------------------------------------------------
