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
KN1      KN1 '4-[1-allyl-7-(trifluoromethyl)-1H-in' non-polymer        37  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KN1
#
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
 KN1           FAD    F    F         0.000      0.000    0.000    0.000
 KN1           CAX    C    CT        0.000     -1.193    0.634    0.361
 KN1           FAE    F    F         0.000     -1.337    1.813   -0.378
 KN1           FAF    F    F         0.000     -1.164    0.940    1.727
 KN1           CAT    C    CR6       0.000     -2.355   -0.282    0.076
 KN1           CAJ    C    CR16      0.000     -2.131   -1.561   -0.348
 KN1           HAJ    H    H         0.000     -1.114   -1.910   -0.479
 KN1           CAH    C    CR16      0.000     -3.191   -2.418   -0.615
 KN1           HAH    H    H         0.000     -2.993   -3.428   -0.952
 KN1           CAL    C    CR16      0.000     -4.480   -1.998   -0.457
 KN1           HAL    H    H         0.000     -5.302   -2.672   -0.667
 KN1           CAU    C    CR56      0.000     -4.735   -0.695   -0.023
 KN1           CAV    C    CR56      0.000     -3.661    0.173    0.246
 KN1           NAW    N    NR5       0.000     -4.203    1.367    0.649
 KN1           CAN    C    CH2       0.000     -3.442    2.559    1.030
 KN1           HAN1   H    H         0.000     -2.443    2.263    1.357
 KN1           HAN2   H    H         0.000     -3.954    3.072    1.846
 KN1           CAG    C    C1        0.000     -3.331    3.484   -0.156
 KN1           HAG    H    H         0.000     -2.931    3.120   -1.087
 KN1           CAA    C    C2        0.000     -3.721    4.730   -0.052
 KN1           HAA2   H    H         0.000     -4.193    5.068    0.853
 KN1           HAA1   H    H         0.000     -3.567    5.408   -0.871
 KN1           CAS    C    CR5       0.000     -5.959    0.069    0.244
 KN1           NAO    N    NRD5      0.000     -5.598    1.268    0.631
 KN1           CAR    C    CR6       0.000     -7.348   -0.423    0.096
 KN1           CAQ    C    CR6       0.000     -8.302    0.357   -0.565
 KN1           OAC    O    OH1       0.000     -7.958    1.568   -1.074
 KN1           HOAC   H    H         0.000     -7.653    1.460   -1.984
 KN1           CAM    C    CR16      0.000     -9.598   -0.112   -0.704
 KN1           HAM    H    H         0.000    -10.337    0.485   -1.223
 KN1           CAP    C    CR6       0.000     -9.949   -1.347   -0.179
 KN1           OAB    O    OH1       0.000    -11.223   -1.802   -0.312
 KN1           HOAB   H    H         0.000    -11.750   -1.510    0.444
 KN1           CAI    C    CR16      0.000     -9.003   -2.119    0.484
 KN1           HAI    H    H         0.000     -9.283   -3.082    0.893
 KN1           CAK    C    CR16      0.000     -7.710   -1.663    0.621
 KN1           HAK    H    H         0.000     -6.974   -2.268    1.137
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
 KN1      FAD    n/a    CAX    START
 KN1      CAX    FAD    CAT    .
 KN1      FAE    CAX    .      .
 KN1      FAF    CAX    .      .
 KN1      CAT    CAX    CAJ    .
 KN1      CAJ    CAT    CAH    .
 KN1      HAJ    CAJ    .      .
 KN1      CAH    CAJ    CAL    .
 KN1      HAH    CAH    .      .
 KN1      CAL    CAH    CAU    .
 KN1      HAL    CAL    .      .
 KN1      CAU    CAL    CAS    .
 KN1      CAV    CAU    NAW    .
 KN1      NAW    CAV    CAN    .
 KN1      CAN    NAW    CAG    .
 KN1      HAN1   CAN    .      .
 KN1      HAN2   CAN    .      .
 KN1      CAG    CAN    CAA    .
 KN1      HAG    CAG    .      .
 KN1      CAA    CAG    HAA1   .
 KN1      HAA2   CAA    .      .
 KN1      HAA1   CAA    .      .
 KN1      CAS    CAU    CAR    .
 KN1      NAO    CAS    .      .
 KN1      CAR    CAS    CAQ    .
 KN1      CAQ    CAR    CAM    .
 KN1      OAC    CAQ    HOAC   .
 KN1      HOAC   OAC    .      .
 KN1      CAM    CAQ    CAP    .
 KN1      HAM    CAM    .      .
 KN1      CAP    CAM    CAI    .
 KN1      OAB    CAP    HOAB   .
 KN1      HOAB   OAB    .      .
 KN1      CAI    CAP    CAK    .
 KN1      HAI    CAI    .      .
 KN1      CAK    CAI    HAK    .
 KN1      HAK    CAK    .      END
 KN1      NAW    NAO    .    ADD
 KN1      CAV    CAT    .    ADD
 KN1      CAR    CAK    .    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
 KN1      CAK    CAI       double      1.390    0.020
 KN1      CAI    CAP       single      1.390    0.020
 KN1      OAB    CAP       single      1.362    0.020
 KN1      CAR    CAK       single      1.390    0.020
 KN1      CAP    CAM       double      1.390    0.020
 KN1      CAL    CAH       double      1.390    0.020
 KN1      CAU    CAL       single      1.390    0.020
 KN1      CAH    CAJ       single      1.390    0.020
 KN1      CAR    CAS       single      1.490    0.020
 KN1      CAQ    CAR       double      1.487    0.020
 KN1      CAM    CAQ       single      1.390    0.020
 KN1      CAS    CAU       single      1.490    0.020
 KN1      CAV    CAU       double      1.490    0.020
 KN1      CAJ    CAT       double      1.390    0.020
 KN1      NAO    CAS       double      1.350    0.020
 KN1      OAC    CAQ       single      1.362    0.020
 KN1      CAV    CAT       single      1.490    0.020
 KN1      NAW    CAV       single      1.337    0.020
 KN1      CAT    CAX       single      1.500    0.020
 KN1      NAW    NAO       single      1.402    0.020
 KN1      CAN    NAW       single      1.462    0.020
 KN1      FAF    CAX       single      1.320    0.020
 KN1      CAX    FAD       single      1.320    0.020
 KN1      FAE    CAX       single      1.320    0.020
 KN1      CAG    CAN       single      1.510    0.020
 KN1      CAA    CAG       double      1.320    0.020
 KN1      HAA1   CAA       single      1.077    0.020
 KN1      HAA2   CAA       single      1.077    0.020
 KN1      HAG    CAG       single      1.077    0.020
 KN1      HAN1   CAN       single      1.092    0.020
 KN1      HAN2   CAN       single      1.092    0.020
 KN1      HAJ    CAJ       single      1.083    0.020
 KN1      HAH    CAH       single      1.083    0.020
 KN1      HAL    CAL       single      1.083    0.020
 KN1      HAK    CAK       single      1.083    0.020
 KN1      HAI    CAI       single      1.083    0.020
 KN1      HOAB   OAB       single      0.967    0.020
 KN1      HAM    CAM       single      1.083    0.020
 KN1      HOAC   OAC       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
 KN1      FAD    CAX    FAE     109.470    3.000
 KN1      FAD    CAX    FAF     109.470    3.000
 KN1      FAD    CAX    CAT     109.470    3.000
 KN1      FAE    CAX    FAF     109.470    3.000
 KN1      FAE    CAX    CAT     109.470    3.000
 KN1      FAF    CAX    CAT     109.470    3.000
 KN1      CAX    CAT    CAJ     120.000    3.000
 KN1      CAX    CAT    CAV     120.000    3.000
 KN1      CAJ    CAT    CAV     120.000    3.000
 KN1      CAT    CAJ    HAJ     120.000    3.000
 KN1      CAT    CAJ    CAH     120.000    3.000
 KN1      HAJ    CAJ    CAH     120.000    3.000
 KN1      CAJ    CAH    HAH     120.000    3.000
 KN1      CAJ    CAH    CAL     120.000    3.000
 KN1      HAH    CAH    CAL     120.000    3.000
 KN1      CAH    CAL    HAL     120.000    3.000
 KN1      CAH    CAL    CAU     120.000    3.000
 KN1      HAL    CAL    CAU     120.000    3.000
 KN1      CAL    CAU    CAV     120.000    3.000
 KN1      CAL    CAU    CAS     126.000    3.000
 KN1      CAV    CAU    CAS     108.000    3.000
 KN1      CAU    CAV    NAW     108.000    3.000
 KN1      CAU    CAV    CAT     120.000    3.000
 KN1      NAW    CAV    CAT     120.000    3.000
 KN1      CAV    NAW    CAN     126.000    3.000
 KN1      CAV    NAW    NAO     108.000    3.000
 KN1      CAN    NAW    NAO     108.000    3.000
 KN1      NAW    CAN    HAN1    109.500    3.000
 KN1      NAW    CAN    HAN2    109.500    3.000
 KN1      NAW    CAN    CAG     109.500    3.000
 KN1      HAN1   CAN    HAN2    107.900    3.000
 KN1      HAN1   CAN    CAG     109.470    3.000
 KN1      HAN2   CAN    CAG     109.470    3.000
 KN1      CAN    CAG    HAG     120.000    3.000
 KN1      CAN    CAG    CAA     120.000    3.000
 KN1      HAG    CAG    CAA     120.000    3.000
 KN1      CAG    CAA    HAA2    120.000    3.000
 KN1      CAG    CAA    HAA1    120.000    3.000
 KN1      HAA2   CAA    HAA1    120.000    3.000
 KN1      CAU    CAS    NAO     108.000    3.000
 KN1      CAU    CAS    CAR     126.000    3.000
 KN1      NAO    CAS    CAR     126.000    3.000
 KN1      CAS    NAO    NAW     108.000    3.000
 KN1      CAS    CAR    CAQ     120.000    3.000
 KN1      CAS    CAR    CAK     120.000    3.000
 KN1      CAQ    CAR    CAK     120.000    3.000
 KN1      CAR    CAQ    OAC     120.000    3.000
 KN1      CAR    CAQ    CAM     120.000    3.000
 KN1      OAC    CAQ    CAM     120.000    3.000
 KN1      CAQ    OAC    HOAC    109.470    3.000
 KN1      CAQ    CAM    HAM     120.000    3.000
 KN1      CAQ    CAM    CAP     120.000    3.000
 KN1      HAM    CAM    CAP     120.000    3.000
 KN1      CAM    CAP    OAB     120.000    3.000
 KN1      CAM    CAP    CAI     120.000    3.000
 KN1      OAB    CAP    CAI     120.000    3.000
 KN1      CAP    OAB    HOAB    109.470    3.000
 KN1      CAP    CAI    HAI     120.000    3.000
 KN1      CAP    CAI    CAK     120.000    3.000
 KN1      HAI    CAI    CAK     120.000    3.000
 KN1      CAI    CAK    HAK     120.000    3.000
 KN1      CAI    CAK    CAR     120.000    3.000
 KN1      HAK    CAK    CAR     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
 KN1      var_1    FAD    CAX    CAT    CAJ        5.582   20.000   1
 KN1      CONST_1  CAX    CAT    CAJ    CAH      180.000    0.000   0
 KN1      CONST_2  CAT    CAJ    CAH    CAL        0.000    0.000   0
 KN1      CONST_3  CAJ    CAH    CAL    CAU        0.000    0.000   0
 KN1      CONST_4  CAH    CAL    CAU    CAS      180.000    0.000   0
 KN1      CONST_5  CAL    CAU    CAV    NAW      180.000    0.000   0
 KN1      CONST_6  CAU    CAV    CAT    CAX      180.000    0.000   0
 KN1      CONST_7  CAU    CAV    NAW    CAN      180.000    0.000   0
 KN1      CONST_8  CAV    NAW    NAO    CAS        0.000    0.000   0
 KN1      var_2    CAV    NAW    CAN    CAG       96.057   20.000   1
 KN1      var_3    NAW    CAN    CAG    CAA      125.435   20.000   1
 KN1      CONST_9  CAN    CAG    CAA    HAA1     175.023    0.000   0
 KN1      CONST_10 CAL    CAU    CAS    CAR        0.000    0.000   0
 KN1      CONST_11 CAU    CAS    NAO    NAW        0.000    0.000   0
 KN1      var_4    CAU    CAS    CAR    CAQ     -133.162   20.000   1
 KN1      CONST_12 CAS    CAR    CAK    CAI      180.000    0.000   0
 KN1      CONST_13 CAS    CAR    CAQ    CAM      180.000    0.000   0
 KN1      var_5    CAR    CAQ    OAC    HOAC      90.081   20.000   1
 KN1      CONST_14 CAR    CAQ    CAM    CAP        0.000    0.000   0
 KN1      CONST_15 CAQ    CAM    CAP    CAI        0.000    0.000   0
 KN1      var_6    CAM    CAP    OAB    HOAB     -89.967   20.000   1
 KN1      CONST_16 CAM    CAP    CAI    CAK        0.000    0.000   0
 KN1      CONST_17 CAP    CAI    CAK    CAR        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
 KN1      chir_01  CAX    CAT    FAE    FAF       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
 KN1      plan-1    CAA       0.020
 KN1      plan-1    CAG       0.020
 KN1      plan-1    HAA1      0.020
 KN1      plan-1    HAA2      0.020
 KN1      plan-1    CAN       0.020
 KN1      plan-1    HAG       0.020
 KN1      plan-2    NAW       0.020
 KN1      plan-2    CAN       0.020
 KN1      plan-2    NAO       0.020
 KN1      plan-2    CAV       0.020
 KN1      plan-2    CAS       0.020
 KN1      plan-2    CAT       0.020
 KN1      plan-2    CAU       0.020
 KN1      plan-2    CAJ       0.020
 KN1      plan-2    CAH       0.020
 KN1      plan-2    CAL       0.020
 KN1      plan-2    CAX       0.020
 KN1      plan-2    HAJ       0.020
 KN1      plan-2    HAH       0.020
 KN1      plan-2    HAL       0.020
 KN1      plan-2    CAR       0.020
 KN1      plan-3    CAR       0.020
 KN1      plan-3    CAS       0.020
 KN1      plan-3    CAK       0.020
 KN1      plan-3    CAQ       0.020
 KN1      plan-3    CAI       0.020
 KN1      plan-3    CAP       0.020
 KN1      plan-3    CAM       0.020
 KN1      plan-3    HAK       0.020
 KN1      plan-3    HAI       0.020
 KN1      plan-3    OAB       0.020
 KN1      plan-3    HAM       0.020
 KN1      plan-3    OAC       0.020
# ------------------------------------------------------
