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
IHZ      IHZ '5-[(2-methyl-5-{[3-(trifluoromethyl)' non-polymer        47  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IHZ
#
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
 IHZ           OAC    O    O         0.000      0.000    0.000    0.000
 IHZ           CAU    C    C         0.000      0.636    0.067    1.034
 IHZ           NAB    N    NH2       0.000      1.561   -0.873    1.317
 IHZ           HNAA   H    H         0.000      1.730   -1.636    0.671
 IHZ           HNAB   H    H         0.000      2.094   -0.823    2.177
 IHZ           CBA    C    CR6       0.000      0.397    1.177    1.980
 IHZ           CAO    C    CR16      0.000     -0.560    2.157    1.697
 IHZ           HAO    H    H         0.000     -1.140    2.121    0.783
 IHZ           CAN    C    CR16      0.000      1.122    1.263    3.170
 IHZ           HAN    H    H         0.000      1.863    0.508    3.402
 IHZ           NAR    N    NRD6      0.000      0.915    2.253    4.012
 IHZ           CAM    C    CR16      0.000      0.022    3.194    3.780
 IHZ           HAM    H    H         0.000     -0.115    3.990    4.502
 IHZ           CAY    C    CR6       0.000     -0.746    3.180    2.621
 IHZ           NAT    N    NH1       0.000     -1.690    4.183    2.385
 IHZ           HNAT   H    H         0.000     -1.497    5.134    2.667
 IHZ           CBC    C    CR6       0.000     -2.900    3.872    1.758
 IHZ           CAQ    C    CR16      0.000     -3.226    2.549    1.499
 IHZ           HAQ    H    H         0.000     -2.545    1.756    1.782
 IHZ           CAW    C    CR6       0.000     -3.776    4.888    1.394
 IHZ           CAA    C    CH3       0.000     -3.419    6.325    1.677
 IHZ           HAAB   H    H         0.000     -2.367    6.438    1.656
 IHZ           HAAA   H    H         0.000     -3.856    6.949    0.941
 IHZ           HAA    H    H         0.000     -3.784    6.598    2.633
 IHZ           CAJ    C    CR16      0.000     -4.972    4.585    0.770
 IHZ           HAJ    H    H         0.000     -5.649    5.380    0.486
 IHZ           CAL    C    CR16      0.000     -5.305    3.272    0.508
 IHZ           HAL    H    H         0.000     -6.243    3.039    0.019
 IHZ           CAZ    C    CR6       0.000     -4.435    2.244    0.874
 IHZ           CAV    C    C         0.000     -4.790    0.837    0.595
 IHZ           OAD    O    O         0.000     -4.028   -0.057    0.909
 IHZ           NAS    N    NH1       0.000     -5.958    0.543   -0.010
 IHZ           HNAS   H    H         0.000     -6.556    1.287   -0.342
 IHZ           CAX    C    CR6       0.000     -6.344   -0.790   -0.179
 IHZ           CAP    C    CR16      0.000     -6.940   -1.198   -1.365
 IHZ           HAP    H    H         0.000     -7.107   -0.483   -2.161
 IHZ           CAI    C    CR16      0.000     -6.131   -1.710    0.840
 IHZ           HAI    H    H         0.000     -5.663   -1.396    1.765
 IHZ           CAH    C    CR16      0.000     -6.518   -3.025    0.672
 IHZ           HAH    H    H         0.000     -6.357   -3.742    1.467
 IHZ           CAK    C    CR16      0.000     -7.110   -3.428   -0.511
 IHZ           HAK    H    H         0.000     -7.412   -4.460   -0.641
 IHZ           CBB    C    CR6       0.000     -7.318   -2.515   -1.529
 IHZ           CBD    C    CT        0.000     -7.965   -2.958   -2.816
 IHZ           FAE    F    F         0.000     -6.977   -3.376   -3.715
 IHZ           FAF    F    F         0.000     -8.680   -1.892   -3.370
 IHZ           FAG    F    F         0.000     -8.838   -4.020   -2.558
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
 IHZ      OAC    n/a    CAU    START
 IHZ      CAU    OAC    CBA    .
 IHZ      NAB    CAU    HNAB   .
 IHZ      HNAA   NAB    .      .
 IHZ      HNAB   NAB    .      .
 IHZ      CBA    CAU    CAN    .
 IHZ      CAO    CBA    HAO    .
 IHZ      HAO    CAO    .      .
 IHZ      CAN    CBA    NAR    .
 IHZ      HAN    CAN    .      .
 IHZ      NAR    CAN    CAM    .
 IHZ      CAM    NAR    CAY    .
 IHZ      HAM    CAM    .      .
 IHZ      CAY    CAM    NAT    .
 IHZ      NAT    CAY    CBC    .
 IHZ      HNAT   NAT    .      .
 IHZ      CBC    NAT    CAW    .
 IHZ      CAQ    CBC    HAQ    .
 IHZ      HAQ    CAQ    .      .
 IHZ      CAW    CBC    CAJ    .
 IHZ      CAA    CAW    HAA    .
 IHZ      HAAB   CAA    .      .
 IHZ      HAAA   CAA    .      .
 IHZ      HAA    CAA    .      .
 IHZ      CAJ    CAW    CAL    .
 IHZ      HAJ    CAJ    .      .
 IHZ      CAL    CAJ    CAZ    .
 IHZ      HAL    CAL    .      .
 IHZ      CAZ    CAL    CAV    .
 IHZ      CAV    CAZ    NAS    .
 IHZ      OAD    CAV    .      .
 IHZ      NAS    CAV    CAX    .
 IHZ      HNAS   NAS    .      .
 IHZ      CAX    NAS    CAI    .
 IHZ      CAP    CAX    HAP    .
 IHZ      HAP    CAP    .      .
 IHZ      CAI    CAX    CAH    .
 IHZ      HAI    CAI    .      .
 IHZ      CAH    CAI    CAK    .
 IHZ      HAH    CAH    .      .
 IHZ      CAK    CAH    CBB    .
 IHZ      HAK    CAK    .      .
 IHZ      CBB    CAK    CBD    .
 IHZ      CBD    CBB    FAG    .
 IHZ      FAE    CBD    .      .
 IHZ      FAF    CBD    .      .
 IHZ      FAG    CBD    .      END
 IHZ      CBB    CAP    .    ADD
 IHZ      CAZ    CAQ    .    ADD
 IHZ      CAY    CAO    .    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
 IHZ      FAE    CBD       single      1.320    0.020
 IHZ      FAF    CBD       single      1.320    0.020
 IHZ      FAG    CBD       single      1.320    0.020
 IHZ      CBD    CBB       single      1.500    0.020
 IHZ      CBB    CAP       double      1.390    0.020
 IHZ      CBB    CAK       single      1.390    0.020
 IHZ      CAP    CAX       single      1.390    0.020
 IHZ      CAK    CAH       double      1.390    0.020
 IHZ      CAH    CAI       single      1.390    0.020
 IHZ      CAI    CAX       double      1.390    0.020
 IHZ      CAX    NAS       single      1.350    0.020
 IHZ      NAS    CAV       single      1.330    0.020
 IHZ      OAD    CAV       double      1.220    0.020
 IHZ      CAV    CAZ       single      1.500    0.020
 IHZ      CAZ    CAQ       double      1.390    0.020
 IHZ      CAZ    CAL       single      1.390    0.020
 IHZ      CAQ    CBC       single      1.390    0.020
 IHZ      CAL    CAJ       double      1.390    0.020
 IHZ      CAJ    CAW       single      1.390    0.020
 IHZ      CAA    CAW       single      1.506    0.020
 IHZ      CAW    CBC       double      1.487    0.020
 IHZ      CBC    NAT       single      1.350    0.020
 IHZ      NAT    CAY       single      1.350    0.020
 IHZ      CAY    CAO       double      1.390    0.020
 IHZ      CAY    CAM       single      1.390    0.020
 IHZ      CAO    CBA       single      1.390    0.020
 IHZ      CAM    NAR       double      1.337    0.020
 IHZ      NAR    CAN       single      1.337    0.020
 IHZ      CAN    CBA       double      1.390    0.020
 IHZ      CBA    CAU       single      1.500    0.020
 IHZ      CAU    OAC       double      1.220    0.020
 IHZ      NAB    CAU       single      1.332    0.020
 IHZ      HAP    CAP       single      1.083    0.020
 IHZ      HAK    CAK       single      1.083    0.020
 IHZ      HAH    CAH       single      1.083    0.020
 IHZ      HAI    CAI       single      1.083    0.020
 IHZ      HNAS   NAS       single      1.010    0.020
 IHZ      HAQ    CAQ       single      1.083    0.020
 IHZ      HAL    CAL       single      1.083    0.020
 IHZ      HAJ    CAJ       single      1.083    0.020
 IHZ      HAA    CAA       single      1.059    0.020
 IHZ      HAAA   CAA       single      1.059    0.020
 IHZ      HAAB   CAA       single      1.059    0.020
 IHZ      HNAT   NAT       single      1.010    0.020
 IHZ      HAO    CAO       single      1.083    0.020
 IHZ      HAM    CAM       single      1.083    0.020
 IHZ      HAN    CAN       single      1.083    0.020
 IHZ      HNAB   NAB       single      1.010    0.020
 IHZ      HNAA   NAB       single      1.010    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
 IHZ      OAC    CAU    NAB     123.000    3.000
 IHZ      OAC    CAU    CBA     120.500    3.000
 IHZ      NAB    CAU    CBA     120.000    3.000
 IHZ      CAU    NAB    HNAA    120.000    3.000
 IHZ      CAU    NAB    HNAB    120.000    3.000
 IHZ      HNAA   NAB    HNAB    120.000    3.000
 IHZ      CAU    CBA    CAO     120.000    3.000
 IHZ      CAU    CBA    CAN     120.000    3.000
 IHZ      CAO    CBA    CAN     120.000    3.000
 IHZ      CBA    CAO    HAO     120.000    3.000
 IHZ      CBA    CAO    CAY     120.000    3.000
 IHZ      HAO    CAO    CAY     120.000    3.000
 IHZ      CBA    CAN    HAN     120.000    3.000
 IHZ      CBA    CAN    NAR     120.000    3.000
 IHZ      HAN    CAN    NAR     120.000    3.000
 IHZ      CAN    NAR    CAM     120.000    3.000
 IHZ      NAR    CAM    HAM     120.000    3.000
 IHZ      NAR    CAM    CAY     120.000    3.000
 IHZ      HAM    CAM    CAY     120.000    3.000
 IHZ      CAM    CAY    NAT     120.000    3.000
 IHZ      CAM    CAY    CAO     120.000    3.000
 IHZ      NAT    CAY    CAO     120.000    3.000
 IHZ      CAY    NAT    HNAT    120.000    3.000
 IHZ      CAY    NAT    CBC     120.000    3.000
 IHZ      HNAT   NAT    CBC     120.000    3.000
 IHZ      NAT    CBC    CAQ     120.000    3.000
 IHZ      NAT    CBC    CAW     120.000    3.000
 IHZ      CAQ    CBC    CAW     120.000    3.000
 IHZ      CBC    CAQ    HAQ     120.000    3.000
 IHZ      CBC    CAQ    CAZ     120.000    3.000
 IHZ      HAQ    CAQ    CAZ     120.000    3.000
 IHZ      CBC    CAW    CAA     120.000    3.000
 IHZ      CBC    CAW    CAJ     120.000    3.000
 IHZ      CAA    CAW    CAJ     120.000    3.000
 IHZ      CAW    CAA    HAAB    109.470    3.000
 IHZ      CAW    CAA    HAAA    109.470    3.000
 IHZ      CAW    CAA    HAA     109.470    3.000
 IHZ      HAAB   CAA    HAAA    109.470    3.000
 IHZ      HAAB   CAA    HAA     109.470    3.000
 IHZ      HAAA   CAA    HAA     109.470    3.000
 IHZ      CAW    CAJ    HAJ     120.000    3.000
 IHZ      CAW    CAJ    CAL     120.000    3.000
 IHZ      HAJ    CAJ    CAL     120.000    3.000
 IHZ      CAJ    CAL    HAL     120.000    3.000
 IHZ      CAJ    CAL    CAZ     120.000    3.000
 IHZ      HAL    CAL    CAZ     120.000    3.000
 IHZ      CAL    CAZ    CAV     120.000    3.000
 IHZ      CAL    CAZ    CAQ     120.000    3.000
 IHZ      CAV    CAZ    CAQ     120.000    3.000
 IHZ      CAZ    CAV    OAD     120.500    3.000
 IHZ      CAZ    CAV    NAS     120.000    3.000
 IHZ      OAD    CAV    NAS     123.000    3.000
 IHZ      CAV    NAS    HNAS    120.000    3.000
 IHZ      CAV    NAS    CAX     120.000    3.000
 IHZ      HNAS   NAS    CAX     120.000    3.000
 IHZ      NAS    CAX    CAP     120.000    3.000
 IHZ      NAS    CAX    CAI     120.000    3.000
 IHZ      CAP    CAX    CAI     120.000    3.000
 IHZ      CAX    CAP    HAP     120.000    3.000
 IHZ      CAX    CAP    CBB     120.000    3.000
 IHZ      HAP    CAP    CBB     120.000    3.000
 IHZ      CAX    CAI    HAI     120.000    3.000
 IHZ      CAX    CAI    CAH     120.000    3.000
 IHZ      HAI    CAI    CAH     120.000    3.000
 IHZ      CAI    CAH    HAH     120.000    3.000
 IHZ      CAI    CAH    CAK     120.000    3.000
 IHZ      HAH    CAH    CAK     120.000    3.000
 IHZ      CAH    CAK    HAK     120.000    3.000
 IHZ      CAH    CAK    CBB     120.000    3.000
 IHZ      HAK    CAK    CBB     120.000    3.000
 IHZ      CAK    CBB    CBD     120.000    3.000
 IHZ      CAK    CBB    CAP     120.000    3.000
 IHZ      CBD    CBB    CAP     120.000    3.000
 IHZ      CBB    CBD    FAE     109.470    3.000
 IHZ      CBB    CBD    FAF     109.470    3.000
 IHZ      CBB    CBD    FAG     109.470    3.000
 IHZ      FAE    CBD    FAF     109.470    3.000
 IHZ      FAE    CBD    FAG     109.470    3.000
 IHZ      FAF    CBD    FAG     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
 IHZ      CONST_1  OAC    CAU    NAB    HNAB     180.000    0.000   0
 IHZ      var_1    OAC    CAU    CBA    CAN     -179.960   20.000   1
 IHZ      CONST_2  CAU    CBA    CAO    CAY      180.000    0.000   0
 IHZ      CONST_3  CAU    CBA    CAN    NAR      180.000    0.000   0
 IHZ      CONST_4  CBA    CAN    NAR    CAM        0.000    0.000   0
 IHZ      CONST_5  CAN    NAR    CAM    CAY        0.000    0.000   0
 IHZ      CONST_6  NAR    CAM    CAY    NAT      180.000    0.000   0
 IHZ      CONST_7  CAM    CAY    CAO    CBA        0.000    0.000   0
 IHZ      var_2    CAM    CAY    NAT    CBC     -143.617   20.000   1
 IHZ      var_3    CAY    NAT    CBC    CAW     -173.151   20.000   1
 IHZ      CONST_8  NAT    CBC    CAQ    CAZ      180.000    0.000   0
 IHZ      CONST_9  NAT    CBC    CAW    CAJ      180.000    0.000   0
 IHZ      var_4    CBC    CAW    CAA    HAA      -90.243   20.000   1
 IHZ      CONST_10 CBC    CAW    CAJ    CAL        0.000    0.000   0
 IHZ      CONST_11 CAW    CAJ    CAL    CAZ        0.000    0.000   0
 IHZ      CONST_12 CAJ    CAL    CAZ    CAV      180.000    0.000   0
 IHZ      CONST_13 CAL    CAZ    CAQ    CBC        0.000    0.000   0
 IHZ      var_5    CAL    CAZ    CAV    NAS       -0.188   20.000   1
 IHZ      CONST_14 CAZ    CAV    NAS    CAX      180.000    0.000   0
 IHZ      var_6    CAV    NAS    CAX    CAI       40.632   20.000   1
 IHZ      CONST_15 NAS    CAX    CAP    CBB      180.000    0.000   0
 IHZ      CONST_16 NAS    CAX    CAI    CAH      180.000    0.000   0
 IHZ      CONST_17 CAX    CAI    CAH    CAK        0.000    0.000   0
 IHZ      CONST_18 CAI    CAH    CAK    CBB        0.000    0.000   0
 IHZ      CONST_19 CAH    CAK    CBB    CBD      180.000    0.000   0
 IHZ      CONST_20 CAK    CBB    CAP    CAX        0.000    0.000   0
 IHZ      var_7    CAK    CBB    CBD    FAG       29.753   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
 IHZ      chir_01  CBD    FAE    FAF    FAG       negativ
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
 IHZ      plan-1    CBB       0.020
 IHZ      plan-1    CBD       0.020
 IHZ      plan-1    CAP       0.020
 IHZ      plan-1    CAK       0.020
 IHZ      plan-1    CAH       0.020
 IHZ      plan-1    CAI       0.020
 IHZ      plan-1    CAX       0.020
 IHZ      plan-1    HAP       0.020
 IHZ      plan-1    HAK       0.020
 IHZ      plan-1    HAH       0.020
 IHZ      plan-1    HAI       0.020
 IHZ      plan-1    NAS       0.020
 IHZ      plan-1    HNAS      0.020
 IHZ      plan-2    NAS       0.020
 IHZ      plan-2    CAX       0.020
 IHZ      plan-2    CAV       0.020
 IHZ      plan-2    HNAS      0.020
 IHZ      plan-3    CAV       0.020
 IHZ      plan-3    NAS       0.020
 IHZ      plan-3    OAD       0.020
 IHZ      plan-3    CAZ       0.020
 IHZ      plan-3    HNAS      0.020
 IHZ      plan-4    CAZ       0.020
 IHZ      plan-4    CAV       0.020
 IHZ      plan-4    CAQ       0.020
 IHZ      plan-4    CAL       0.020
 IHZ      plan-4    CAJ       0.020
 IHZ      plan-4    CAW       0.020
 IHZ      plan-4    CBC       0.020
 IHZ      plan-4    HAQ       0.020
 IHZ      plan-4    HAL       0.020
 IHZ      plan-4    HAJ       0.020
 IHZ      plan-4    CAA       0.020
 IHZ      plan-4    NAT       0.020
 IHZ      plan-4    HNAT      0.020
 IHZ      plan-5    NAT       0.020
 IHZ      plan-5    CBC       0.020
 IHZ      plan-5    CAY       0.020
 IHZ      plan-5    HNAT      0.020
 IHZ      plan-6    CAY       0.020
 IHZ      plan-6    NAT       0.020
 IHZ      plan-6    CAO       0.020
 IHZ      plan-6    CAM       0.020
 IHZ      plan-6    NAR       0.020
 IHZ      plan-6    CAN       0.020
 IHZ      plan-6    CBA       0.020
 IHZ      plan-6    HAO       0.020
 IHZ      plan-6    HAM       0.020
 IHZ      plan-6    HAN       0.020
 IHZ      plan-6    CAU       0.020
 IHZ      plan-6    HNAT      0.020
 IHZ      plan-7    CAU       0.020
 IHZ      plan-7    CBA       0.020
 IHZ      plan-7    OAC       0.020
 IHZ      plan-7    NAB       0.020
 IHZ      plan-7    HNAA      0.020
 IHZ      plan-7    HNAB      0.020
 IHZ      plan-8    NAB       0.020
 IHZ      plan-8    CAU       0.020
 IHZ      plan-8    HNAB      0.020
 IHZ      plan-8    HNAA      0.020
# ------------------------------------------------------
