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
KN0      KN0 '4-[1-benzyl-7-(trifluoromethyl)-1H-i' non-polymer        43  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KN0
#
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
 KN0           FBB    F    F         0.000      0.000    0.000    0.000
 KN0           CAY    C    CT        0.000     -0.301    1.217   -0.622
 KN0           FAZ    F    F         0.000     -0.342    1.035   -2.008
 KN0           FBA    F    F         0.000      0.683    2.159   -0.304
 KN0           CAF    C    CR6       0.000     -1.641    1.710   -0.139
 KN0           CAA    C    CR16      0.000     -1.742    2.923    0.502
 KN0           HAA    H    H         0.000     -0.853    3.520    0.662
 KN0           CAE    C    CR56      0.000     -2.784    0.940   -0.347
 KN0           NAI    N    NR5       0.000     -3.014   -0.277   -0.935
 KN0           CAK    C    CH2       0.000     -1.989   -1.129   -1.544
 KN0           HAK    H    H         0.000     -1.015   -0.643   -1.461
 KN0           HAKA   H    H         0.000     -2.227   -1.287   -2.598
 KN0           CAS    C    CR6       0.000     -1.952   -2.456   -0.831
 KN0           CAX    C    CR16      0.000     -2.818   -3.467   -1.205
 KN0           HAX    H    H         0.000     -3.526   -3.304   -2.008
 KN0           CAW    C    CR16      0.000     -2.779   -4.686   -0.554
 KN0           HAW    H    H         0.000     -3.452   -5.480   -0.852
 KN0           CAV    C    CR16      0.000     -1.883   -4.891    0.478
 KN0           HAV    H    H         0.000     -1.856   -5.844    0.991
 KN0           CAU    C    CR16      0.000     -1.020   -3.878    0.856
 KN0           HAU    H    H         0.000     -0.318   -4.038    1.664
 KN0           CAT    C    CR16      0.000     -1.055   -2.661    0.201
 KN0           HAT    H    H         0.000     -0.380   -1.867    0.497
 KN0           NAH    N    NRD5      0.000     -4.377   -0.576   -0.864
 KN0           CAG    C    CR5       0.000     -5.018    0.395   -0.259
 KN0           CAD    C    CR56      0.000     -4.029    1.417    0.105
 KN0           CAC    C    CR16      0.000     -4.106    2.651    0.753
 KN0           HAC    H    H         0.000     -5.061    3.022    1.103
 KN0           CAB    C    CR16      0.000     -2.973    3.389    0.945
 KN0           HAB    H    H         0.000     -3.034    4.347    1.448
 KN0           CAJ    C    CR6       0.000     -6.474    0.450    0.011
 KN0           CAP    C    CR6       0.000     -7.131   -0.666    0.539
 KN0           OAQ    O    OH1       0.000     -6.438   -1.804    0.805
 KN0           HOAQ   H    H         0.000     -6.105   -1.773    1.712
 KN0           CAO    C    CR16      0.000     -8.491   -0.606    0.794
 KN0           HAO    H    H         0.000     -9.002   -1.465    1.212
 KN0           CAN    C    CR6       0.000     -9.198    0.553    0.516
 KN0           OAR    O    OH1       0.000    -10.534    0.608    0.762
 KN0           HOAR   H    H         0.000    -11.018    0.316   -0.022
 KN0           CAM    C    CR16      0.000     -8.547    1.659   -0.013
 KN0           HAM    H    H         0.000     -9.105    2.562   -0.229
 KN0           CAL    C    CR16      0.000     -7.192    1.612   -0.265
 KN0           HAL    H    H         0.000     -6.686    2.477   -0.677
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
 KN0      FBB    n/a    CAY    START
 KN0      CAY    FBB    CAF    .
 KN0      FAZ    CAY    .      .
 KN0      FBA    CAY    .      .
 KN0      CAF    CAY    CAE    .
 KN0      CAA    CAF    HAA    .
 KN0      HAA    CAA    .      .
 KN0      CAE    CAF    NAI    .
 KN0      NAI    CAE    NAH    .
 KN0      CAK    NAI    CAS    .
 KN0      HAK    CAK    .      .
 KN0      HAKA   CAK    .      .
 KN0      CAS    CAK    CAX    .
 KN0      CAX    CAS    CAW    .
 KN0      HAX    CAX    .      .
 KN0      CAW    CAX    CAV    .
 KN0      HAW    CAW    .      .
 KN0      CAV    CAW    CAU    .
 KN0      HAV    CAV    .      .
 KN0      CAU    CAV    CAT    .
 KN0      HAU    CAU    .      .
 KN0      CAT    CAU    HAT    .
 KN0      HAT    CAT    .      .
 KN0      NAH    NAI    CAG    .
 KN0      CAG    NAH    CAJ    .
 KN0      CAD    CAG    CAC    .
 KN0      CAC    CAD    CAB    .
 KN0      HAC    CAC    .      .
 KN0      CAB    CAC    HAB    .
 KN0      HAB    CAB    .      .
 KN0      CAJ    CAG    CAP    .
 KN0      CAP    CAJ    CAO    .
 KN0      OAQ    CAP    HOAQ   .
 KN0      HOAQ   OAQ    .      .
 KN0      CAO    CAP    CAN    .
 KN0      HAO    CAO    .      .
 KN0      CAN    CAO    CAM    .
 KN0      OAR    CAN    HOAR   .
 KN0      HOAR   OAR    .      .
 KN0      CAM    CAN    CAL    .
 KN0      HAM    CAM    .      .
 KN0      CAL    CAM    HAL    .
 KN0      HAL    CAL    .      END
 KN0      CAA    CAB    .    ADD
 KN0      CAD    CAE    .    ADD
 KN0      CAJ    CAL    .    ADD
 KN0      CAS    CAT    .    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
 KN0      CAA    CAB       double      1.390    0.020
 KN0      CAA    CAF       single      1.390    0.020
 KN0      HAA    CAA       single      1.083    0.020
 KN0      CAB    CAC       single      1.390    0.020
 KN0      HAB    CAB       single      1.083    0.020
 KN0      CAC    CAD       double      1.390    0.020
 KN0      HAC    CAC       single      1.083    0.020
 KN0      CAD    CAE       single      1.490    0.020
 KN0      CAD    CAG       single      1.490    0.020
 KN0      CAE    CAF       double      1.490    0.020
 KN0      NAI    CAE       single      1.337    0.020
 KN0      CAF    CAY       single      1.500    0.020
 KN0      CAJ    CAG       single      1.490    0.020
 KN0      CAG    NAH       double      1.350    0.020
 KN0      NAH    NAI       single      1.402    0.020
 KN0      CAK    NAI       single      1.462    0.020
 KN0      CAJ    CAL       double      1.390    0.020
 KN0      CAP    CAJ       single      1.487    0.020
 KN0      CAS    CAK       single      1.511    0.020
 KN0      HAK    CAK       single      1.092    0.020
 KN0      HAKA   CAK       single      1.092    0.020
 KN0      CAL    CAM       single      1.390    0.020
 KN0      HAL    CAL       single      1.083    0.020
 KN0      CAM    CAN       double      1.390    0.020
 KN0      HAM    CAM       single      1.083    0.020
 KN0      OAR    CAN       single      1.362    0.020
 KN0      CAN    CAO       single      1.390    0.020
 KN0      CAO    CAP       double      1.390    0.020
 KN0      HAO    CAO       single      1.083    0.020
 KN0      OAQ    CAP       single      1.362    0.020
 KN0      HOAQ   OAQ       single      0.967    0.020
 KN0      HOAR   OAR       single      0.967    0.020
 KN0      CAX    CAS       double      1.390    0.020
 KN0      CAS    CAT       single      1.390    0.020
 KN0      CAT    CAU       double      1.390    0.020
 KN0      HAT    CAT       single      1.083    0.020
 KN0      CAU    CAV       single      1.390    0.020
 KN0      HAU    CAU       single      1.083    0.020
 KN0      CAV    CAW       double      1.390    0.020
 KN0      HAV    CAV       single      1.083    0.020
 KN0      CAW    CAX       single      1.390    0.020
 KN0      HAW    CAW       single      1.083    0.020
 KN0      HAX    CAX       single      1.083    0.020
 KN0      FAZ    CAY       single      1.320    0.020
 KN0      CAY    FBB       single      1.320    0.020
 KN0      FBA    CAY       single      1.320    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
 KN0      FBB    CAY    FAZ     109.470    3.000
 KN0      FBB    CAY    FBA     109.470    3.000
 KN0      FBB    CAY    CAF     109.470    3.000
 KN0      FAZ    CAY    FBA     109.470    3.000
 KN0      FAZ    CAY    CAF     109.470    3.000
 KN0      FBA    CAY    CAF     109.470    3.000
 KN0      CAY    CAF    CAA     120.000    3.000
 KN0      CAY    CAF    CAE     120.000    3.000
 KN0      CAA    CAF    CAE     120.000    3.000
 KN0      CAF    CAA    HAA     120.000    3.000
 KN0      CAF    CAA    CAB     120.000    3.000
 KN0      HAA    CAA    CAB     120.000    3.000
 KN0      CAF    CAE    NAI     120.000    3.000
 KN0      CAF    CAE    CAD     120.000    3.000
 KN0      NAI    CAE    CAD     108.000    3.000
 KN0      CAE    NAI    CAK     126.000    3.000
 KN0      CAE    NAI    NAH     108.000    3.000
 KN0      CAK    NAI    NAH     108.000    3.000
 KN0      NAI    CAK    HAK     109.500    3.000
 KN0      NAI    CAK    HAKA    109.500    3.000
 KN0      NAI    CAK    CAS     109.500    3.000
 KN0      HAK    CAK    HAKA    107.900    3.000
 KN0      HAK    CAK    CAS     109.470    3.000
 KN0      HAKA   CAK    CAS     109.470    3.000
 KN0      CAK    CAS    CAX     120.000    3.000
 KN0      CAK    CAS    CAT     120.000    3.000
 KN0      CAX    CAS    CAT     120.000    3.000
 KN0      CAS    CAX    HAX     120.000    3.000
 KN0      CAS    CAX    CAW     120.000    3.000
 KN0      HAX    CAX    CAW     120.000    3.000
 KN0      CAX    CAW    HAW     120.000    3.000
 KN0      CAX    CAW    CAV     120.000    3.000
 KN0      HAW    CAW    CAV     120.000    3.000
 KN0      CAW    CAV    HAV     120.000    3.000
 KN0      CAW    CAV    CAU     120.000    3.000
 KN0      HAV    CAV    CAU     120.000    3.000
 KN0      CAV    CAU    HAU     120.000    3.000
 KN0      CAV    CAU    CAT     120.000    3.000
 KN0      HAU    CAU    CAT     120.000    3.000
 KN0      CAU    CAT    HAT     120.000    3.000
 KN0      CAU    CAT    CAS     120.000    3.000
 KN0      HAT    CAT    CAS     120.000    3.000
 KN0      NAI    NAH    CAG     108.000    3.000
 KN0      NAH    CAG    CAD     108.000    3.000
 KN0      NAH    CAG    CAJ     126.000    3.000
 KN0      CAD    CAG    CAJ     126.000    3.000
 KN0      CAG    CAD    CAC     126.000    3.000
 KN0      CAG    CAD    CAE     108.000    3.000
 KN0      CAC    CAD    CAE     120.000    3.000
 KN0      CAD    CAC    HAC     120.000    3.000
 KN0      CAD    CAC    CAB     120.000    3.000
 KN0      HAC    CAC    CAB     120.000    3.000
 KN0      CAC    CAB    HAB     120.000    3.000
 KN0      CAC    CAB    CAA     120.000    3.000
 KN0      HAB    CAB    CAA     120.000    3.000
 KN0      CAG    CAJ    CAP     120.000    3.000
 KN0      CAG    CAJ    CAL     120.000    3.000
 KN0      CAP    CAJ    CAL     120.000    3.000
 KN0      CAJ    CAP    OAQ     120.000    3.000
 KN0      CAJ    CAP    CAO     120.000    3.000
 KN0      OAQ    CAP    CAO     120.000    3.000
 KN0      CAP    OAQ    HOAQ    109.470    3.000
 KN0      CAP    CAO    HAO     120.000    3.000
 KN0      CAP    CAO    CAN     120.000    3.000
 KN0      HAO    CAO    CAN     120.000    3.000
 KN0      CAO    CAN    OAR     120.000    3.000
 KN0      CAO    CAN    CAM     120.000    3.000
 KN0      OAR    CAN    CAM     120.000    3.000
 KN0      CAN    OAR    HOAR    109.470    3.000
 KN0      CAN    CAM    HAM     120.000    3.000
 KN0      CAN    CAM    CAL     120.000    3.000
 KN0      HAM    CAM    CAL     120.000    3.000
 KN0      CAM    CAL    HAL     120.000    3.000
 KN0      CAM    CAL    CAJ     120.000    3.000
 KN0      HAL    CAL    CAJ     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
 KN0      var_1    FBB    CAY    CAF    CAE      -60.243   20.000   1
 KN0      CONST_1  CAY    CAF    CAA    CAB      180.000    0.000   0
 KN0      CONST_2  CAF    CAA    CAB    CAC        0.000    0.000   0
 KN0      CONST_3  CAY    CAF    CAE    NAI        0.000    0.000   0
 KN0      CONST_4  CAF    CAE    NAI    NAH      180.000    0.000   0
 KN0      var_2    CAE    NAI    CAK    CAS      119.749   20.000   1
 KN0      var_3    NAI    CAK    CAS    CAX       85.296   20.000   2
 KN0      CONST_5  CAK    CAS    CAT    CAU      180.000    0.000   0
 KN0      CONST_6  CAK    CAS    CAX    CAW      180.000    0.000   0
 KN0      CONST_7  CAS    CAX    CAW    CAV        0.000    0.000   0
 KN0      CONST_8  CAX    CAW    CAV    CAU        0.000    0.000   0
 KN0      CONST_9  CAW    CAV    CAU    CAT        0.000    0.000   0
 KN0      CONST_10 CAV    CAU    CAT    CAS        0.000    0.000   0
 KN0      CONST_11 CAE    NAI    NAH    CAG        0.000    0.000   0
 KN0      CONST_12 NAI    NAH    CAG    CAJ      180.000    0.000   0
 KN0      CONST_13 NAH    CAG    CAD    CAC      180.000    0.000   0
 KN0      CONST_14 CAG    CAD    CAE    CAF      180.000    0.000   0
 KN0      CONST_15 CAG    CAD    CAC    CAB      180.000    0.000   0
 KN0      CONST_16 CAD    CAC    CAB    CAA        0.000    0.000   0
 KN0      var_4    NAH    CAG    CAJ    CAP       46.143   20.000   1
 KN0      CONST_17 CAG    CAJ    CAL    CAM      180.000    0.000   0
 KN0      CONST_18 CAG    CAJ    CAP    CAO      180.000    0.000   0
 KN0      var_5    CAJ    CAP    OAQ    HOAQ      90.034   20.000   1
 KN0      CONST_19 CAJ    CAP    CAO    CAN        0.000    0.000   0
 KN0      CONST_20 CAP    CAO    CAN    CAM        0.000    0.000   0
 KN0      var_6    CAO    CAN    OAR    HOAR     -89.996   20.000   1
 KN0      CONST_21 CAO    CAN    CAM    CAL        0.000    0.000   0
 KN0      CONST_22 CAN    CAM    CAL    CAJ        0.000    0.000   0
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
 KN0      chir_01  CAY    CAF    FAZ    FBA       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
 KN0      plan-1    CAA       0.020
 KN0      plan-1    CAB       0.020
 KN0      plan-1    CAF       0.020
 KN0      plan-1    HAA       0.020
 KN0      plan-1    CAC       0.020
 KN0      plan-1    HAB       0.020
 KN0      plan-1    CAD       0.020
 KN0      plan-1    HAC       0.020
 KN0      plan-1    CAE       0.020
 KN0      plan-1    CAG       0.020
 KN0      plan-1    NAH       0.020
 KN0      plan-1    NAI       0.020
 KN0      plan-1    CAY       0.020
 KN0      plan-1    CAJ       0.020
 KN0      plan-1    CAK       0.020
 KN0      plan-2    CAJ       0.020
 KN0      plan-2    CAG       0.020
 KN0      plan-2    CAL       0.020
 KN0      plan-2    CAP       0.020
 KN0      plan-2    CAM       0.020
 KN0      plan-2    CAN       0.020
 KN0      plan-2    CAO       0.020
 KN0      plan-2    HAL       0.020
 KN0      plan-2    HAM       0.020
 KN0      plan-2    OAR       0.020
 KN0      plan-2    HAO       0.020
 KN0      plan-2    OAQ       0.020
 KN0      plan-3    CAS       0.020
 KN0      plan-3    CAK       0.020
 KN0      plan-3    CAT       0.020
 KN0      plan-3    CAX       0.020
 KN0      plan-3    CAU       0.020
 KN0      plan-3    CAV       0.020
 KN0      plan-3    CAW       0.020
 KN0      plan-3    HAT       0.020
 KN0      plan-3    HAU       0.020
 KN0      plan-3    HAV       0.020
 KN0      plan-3    HAW       0.020
 KN0      plan-3    HAX       0.020
# ------------------------------------------------------
