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
KN3      KN3 '4-[1-(3-methylbut-2-en-1-yl)-7-(trif' non-polymer        43  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KN3
#
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
 KN3           FAZ    F    F         0.000      0.000    0.000    0.000
 KN3           CAW    C    CT        0.000     -1.325   -0.311    0.322
 KN3           FAX    F    F         0.000     -1.424   -0.562    1.695
 KN3           FAY    F    F         0.000     -1.725   -1.446   -0.389
 KN3           CAF    C    CR6       0.000     -2.216    0.849   -0.041
 KN3           CAA    C    CR16      0.000     -1.670    2.012   -0.509
 KN3           HAA    H    H         0.000     -0.595    2.093   -0.615
 KN3           CAE    C    CR56      0.000     -3.597    0.744    0.108
 KN3           NAI    N    NR5       0.000     -4.429   -0.256    0.543
 KN3           CAK    C    CH2       0.000     -3.996   -1.579    1.001
 KN3           HAK    H    H         0.000     -4.619   -1.893    1.842
 KN3           HAKA   H    H         0.000     -2.953   -1.530    1.320
 KN3           CAL    C    C1        0.000     -4.133   -2.571   -0.125
 KN3           HAL    H    H         0.000     -3.568   -2.438   -1.031
 KN3           CAM    C    C         0.000     -4.939   -3.596   -0.001
 KN3           CAO    C    CH3       0.000     -5.863   -3.688    1.187
 KN3           HAOB   H    H         0.000     -6.860   -3.817    0.852
 KN3           HAOA   H    H         0.000     -5.585   -4.515    1.789
 KN3           HAO    H    H         0.000     -5.795   -2.799    1.759
 KN3           CAN    C    CH3       0.000     -4.943   -4.683   -1.044
 KN3           HANB   H    H         0.000     -5.909   -5.114   -1.103
 KN3           HANA   H    H         0.000     -4.683   -4.272   -1.985
 KN3           HAN    H    H         0.000     -4.240   -5.431   -0.780
 KN3           NAH    N    NRD5      0.000     -5.754    0.184    0.478
 KN3           CAG    C    CR5       0.000     -5.795    1.414    0.024
 KN3           CAD    C    CR56      0.000     -4.414    1.835   -0.236
 KN3           CAC    C    CR16      0.000     -3.833    3.011   -0.718
 KN3           HAC    H    H         0.000     -4.456    3.856   -0.985
 KN3           CAB    C    CR16      0.000     -2.476    3.089   -0.849
 KN3           HAB    H    H         0.000     -2.025    4.000   -1.222
 KN3           CAJ    C    CR6       0.000     -7.013    2.230   -0.186
 KN3           CAT    C    CR6       0.000     -8.104    1.696   -0.883
 KN3           OAU    O    OH1       0.000     -8.050    0.426   -1.361
 KN3           HOAU   H    H         0.000     -7.698    0.437   -2.261
 KN3           CAS    C    CR16      0.000     -9.242    2.460   -1.070
 KN3           HAS    H    H         0.000    -10.091    2.046   -1.600
 KN3           CAR    C    CR6       0.000     -9.295    3.757   -0.580
 KN3           OAV    O    OH1       0.000    -10.412    4.508   -0.772
 KN3           HOAV   H    H         0.000    -10.332    4.997   -1.602
 KN3           CAQ    C    CR16      0.000     -8.212    4.291    0.105
 KN3           HAQ    H    H         0.000     -8.259    5.303    0.486
 KN3           CAP    C    CR16      0.000     -7.076    3.533    0.302
 KN3           HAP    H    H         0.000     -6.232    3.952    0.837
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
 KN3      FAZ    n/a    CAW    START
 KN3      CAW    FAZ    CAF    .
 KN3      FAX    CAW    .      .
 KN3      FAY    CAW    .      .
 KN3      CAF    CAW    CAE    .
 KN3      CAA    CAF    HAA    .
 KN3      HAA    CAA    .      .
 KN3      CAE    CAF    NAI    .
 KN3      NAI    CAE    NAH    .
 KN3      CAK    NAI    CAL    .
 KN3      HAK    CAK    .      .
 KN3      HAKA   CAK    .      .
 KN3      CAL    CAK    CAM    .
 KN3      HAL    CAL    .      .
 KN3      CAM    CAL    CAN    .
 KN3      CAO    CAM    HAO    .
 KN3      HAOB   CAO    .      .
 KN3      HAOA   CAO    .      .
 KN3      HAO    CAO    .      .
 KN3      CAN    CAM    HAN    .
 KN3      HANB   CAN    .      .
 KN3      HANA   CAN    .      .
 KN3      HAN    CAN    .      .
 KN3      NAH    NAI    CAG    .
 KN3      CAG    NAH    CAJ    .
 KN3      CAD    CAG    CAC    .
 KN3      CAC    CAD    CAB    .
 KN3      HAC    CAC    .      .
 KN3      CAB    CAC    HAB    .
 KN3      HAB    CAB    .      .
 KN3      CAJ    CAG    CAT    .
 KN3      CAT    CAJ    CAS    .
 KN3      OAU    CAT    HOAU   .
 KN3      HOAU   OAU    .      .
 KN3      CAS    CAT    CAR    .
 KN3      HAS    CAS    .      .
 KN3      CAR    CAS    CAQ    .
 KN3      OAV    CAR    HOAV   .
 KN3      HOAV   OAV    .      .
 KN3      CAQ    CAR    CAP    .
 KN3      HAQ    CAQ    .      .
 KN3      CAP    CAQ    HAP    .
 KN3      HAP    CAP    .      END
 KN3      CAA    CAB    .    ADD
 KN3      CAD    CAE    .    ADD
 KN3      CAJ    CAP    .    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
 KN3      CAA    CAF       double      1.390    0.020
 KN3      CAA    CAB       single      1.390    0.020
 KN3      HAA    CAA       single      1.083    0.020
 KN3      CAB    CAC       double      1.390    0.020
 KN3      HAB    CAB       single      1.083    0.020
 KN3      CAC    CAD       single      1.390    0.020
 KN3      HAC    CAC       single      1.083    0.020
 KN3      CAD    CAG       single      1.490    0.020
 KN3      CAD    CAE       double      1.490    0.020
 KN3      NAI    CAE       single      1.337    0.020
 KN3      CAE    CAF       single      1.490    0.020
 KN3      CAF    CAW       single      1.500    0.020
 KN3      CAJ    CAG       single      1.490    0.020
 KN3      CAG    NAH       double      1.350    0.020
 KN3      NAH    NAI       single      1.402    0.020
 KN3      CAK    NAI       single      1.462    0.020
 KN3      CAJ    CAP       double      1.390    0.020
 KN3      CAT    CAJ       single      1.487    0.020
 KN3      CAL    CAK       single      1.510    0.020
 KN3      HAK    CAK       single      1.092    0.020
 KN3      HAKA   CAK       single      1.092    0.020
 KN3      CAM    CAL       double      1.340    0.020
 KN3      HAL    CAL       single      1.077    0.020
 KN3      CAN    CAM       single      1.500    0.020
 KN3      CAO    CAM       single      1.500    0.020
 KN3      HAN    CAN       single      1.059    0.020
 KN3      HANA   CAN       single      1.059    0.020
 KN3      HANB   CAN       single      1.059    0.020
 KN3      HAO    CAO       single      1.059    0.020
 KN3      HAOA   CAO       single      1.059    0.020
 KN3      HAOB   CAO       single      1.059    0.020
 KN3      CAP    CAQ       single      1.390    0.020
 KN3      HAP    CAP       single      1.083    0.020
 KN3      CAQ    CAR       double      1.390    0.020
 KN3      HAQ    CAQ       single      1.083    0.020
 KN3      OAV    CAR       single      1.362    0.020
 KN3      CAR    CAS       single      1.390    0.020
 KN3      CAS    CAT       double      1.390    0.020
 KN3      HAS    CAS       single      1.083    0.020
 KN3      OAU    CAT       single      1.362    0.020
 KN3      HOAU   OAU       single      0.967    0.020
 KN3      HOAV   OAV       single      0.967    0.020
 KN3      FAY    CAW       single      1.320    0.020
 KN3      CAW    FAZ       single      1.320    0.020
 KN3      FAX    CAW       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
 KN3      FAZ    CAW    FAX     109.470    3.000
 KN3      FAZ    CAW    FAY     109.470    3.000
 KN3      FAZ    CAW    CAF     109.470    3.000
 KN3      FAX    CAW    FAY     109.470    3.000
 KN3      FAX    CAW    CAF     109.470    3.000
 KN3      FAY    CAW    CAF     109.470    3.000
 KN3      CAW    CAF    CAA     120.000    3.000
 KN3      CAW    CAF    CAE     120.000    3.000
 KN3      CAA    CAF    CAE     120.000    3.000
 KN3      CAF    CAA    HAA     120.000    3.000
 KN3      CAF    CAA    CAB     120.000    3.000
 KN3      HAA    CAA    CAB     120.000    3.000
 KN3      CAF    CAE    NAI     120.000    3.000
 KN3      CAF    CAE    CAD     120.000    3.000
 KN3      NAI    CAE    CAD     108.000    3.000
 KN3      CAE    NAI    CAK     126.000    3.000
 KN3      CAE    NAI    NAH     108.000    3.000
 KN3      CAK    NAI    NAH     108.000    3.000
 KN3      NAI    CAK    HAK     109.500    3.000
 KN3      NAI    CAK    HAKA    109.500    3.000
 KN3      NAI    CAK    CAL     109.500    3.000
 KN3      HAK    CAK    HAKA    107.900    3.000
 KN3      HAK    CAK    CAL     109.470    3.000
 KN3      HAKA   CAK    CAL     109.470    3.000
 KN3      CAK    CAL    HAL     120.000    3.000
 KN3      CAK    CAL    CAM     120.500    3.000
 KN3      HAL    CAL    CAM     120.000    3.000
 KN3      CAL    CAM    CAO     120.000    3.000
 KN3      CAL    CAM    CAN     120.000    3.000
 KN3      CAO    CAM    CAN     120.000    3.000
 KN3      CAM    CAO    HAOB    109.470    3.000
 KN3      CAM    CAO    HAOA    109.470    3.000
 KN3      CAM    CAO    HAO     109.470    3.000
 KN3      HAOB   CAO    HAOA    109.470    3.000
 KN3      HAOB   CAO    HAO     109.470    3.000
 KN3      HAOA   CAO    HAO     109.470    3.000
 KN3      CAM    CAN    HANB    109.470    3.000
 KN3      CAM    CAN    HANA    109.470    3.000
 KN3      CAM    CAN    HAN     109.470    3.000
 KN3      HANB   CAN    HANA    109.470    3.000
 KN3      HANB   CAN    HAN     109.470    3.000
 KN3      HANA   CAN    HAN     109.470    3.000
 KN3      NAI    NAH    CAG     108.000    3.000
 KN3      NAH    CAG    CAD     108.000    3.000
 KN3      NAH    CAG    CAJ     126.000    3.000
 KN3      CAD    CAG    CAJ     126.000    3.000
 KN3      CAG    CAD    CAC     126.000    3.000
 KN3      CAG    CAD    CAE     108.000    3.000
 KN3      CAC    CAD    CAE     120.000    3.000
 KN3      CAD    CAC    HAC     120.000    3.000
 KN3      CAD    CAC    CAB     120.000    3.000
 KN3      HAC    CAC    CAB     120.000    3.000
 KN3      CAC    CAB    HAB     120.000    3.000
 KN3      CAC    CAB    CAA     120.000    3.000
 KN3      HAB    CAB    CAA     120.000    3.000
 KN3      CAG    CAJ    CAT     120.000    3.000
 KN3      CAG    CAJ    CAP     120.000    3.000
 KN3      CAT    CAJ    CAP     120.000    3.000
 KN3      CAJ    CAT    OAU     120.000    3.000
 KN3      CAJ    CAT    CAS     120.000    3.000
 KN3      OAU    CAT    CAS     120.000    3.000
 KN3      CAT    OAU    HOAU    109.470    3.000
 KN3      CAT    CAS    HAS     120.000    3.000
 KN3      CAT    CAS    CAR     120.000    3.000
 KN3      HAS    CAS    CAR     120.000    3.000
 KN3      CAS    CAR    OAV     120.000    3.000
 KN3      CAS    CAR    CAQ     120.000    3.000
 KN3      OAV    CAR    CAQ     120.000    3.000
 KN3      CAR    OAV    HOAV    109.470    3.000
 KN3      CAR    CAQ    HAQ     120.000    3.000
 KN3      CAR    CAQ    CAP     120.000    3.000
 KN3      HAQ    CAQ    CAP     120.000    3.000
 KN3      CAQ    CAP    HAP     120.000    3.000
 KN3      CAQ    CAP    CAJ     120.000    3.000
 KN3      HAP    CAP    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
 KN3      var_1    FAZ    CAW    CAF    CAE      175.911   20.000   1
 KN3      CONST_1  CAW    CAF    CAA    CAB      180.000    0.000   0
 KN3      CONST_2  CAF    CAA    CAB    CAC        0.000    0.000   0
 KN3      CONST_3  CAW    CAF    CAE    NAI        0.000    0.000   0
 KN3      CONST_4  CAF    CAE    NAI    NAH      180.000    0.000   0
 KN3      var_2    CAE    NAI    CAK    CAL      -97.842   20.000   1
 KN3      var_3    NAI    CAK    CAL    CAM     -118.354   20.000   1
 KN3      CONST_5  CAK    CAL    CAM    CAN     -171.960    0.000   0
 KN3      var_4    CAL    CAM    CAO    HAO        5.733   20.000   1
 KN3      var_5    CAL    CAM    CAN    HAN       89.978   20.000   1
 KN3      CONST_6  CAE    NAI    NAH    CAG        0.000    0.000   0
 KN3      CONST_7  NAI    NAH    CAG    CAJ      180.000    0.000   0
 KN3      CONST_8  NAH    CAG    CAD    CAC      180.000    0.000   0
 KN3      CONST_9  CAG    CAD    CAE    CAF      180.000    0.000   0
 KN3      CONST_10 CAG    CAD    CAC    CAB      180.000    0.000   0
 KN3      CONST_11 CAD    CAC    CAB    CAA        0.000    0.000   0
 KN3      var_6    NAH    CAG    CAJ    CAT      -48.997   20.000   1
 KN3      CONST_12 CAG    CAJ    CAP    CAQ      180.000    0.000   0
 KN3      CONST_13 CAG    CAJ    CAT    CAS      180.000    0.000   0
 KN3      var_7    CAJ    CAT    OAU    HOAU     -90.605   20.000   1
 KN3      CONST_14 CAJ    CAT    CAS    CAR        0.000    0.000   0
 KN3      CONST_15 CAT    CAS    CAR    CAQ        0.000    0.000   0
 KN3      var_8    CAS    CAR    OAV    HOAV     -90.042   20.000   1
 KN3      CONST_16 CAS    CAR    CAQ    CAP        0.000    0.000   0
 KN3      CONST_17 CAR    CAQ    CAP    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
 KN3      chir_01  CAW    CAF    FAX    FAY       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
 KN3      plan-1    CAA       0.020
 KN3      plan-1    CAB       0.020
 KN3      plan-1    CAF       0.020
 KN3      plan-1    HAA       0.020
 KN3      plan-1    CAC       0.020
 KN3      plan-1    HAB       0.020
 KN3      plan-1    CAD       0.020
 KN3      plan-1    HAC       0.020
 KN3      plan-1    CAE       0.020
 KN3      plan-1    CAG       0.020
 KN3      plan-1    NAH       0.020
 KN3      plan-1    NAI       0.020
 KN3      plan-1    CAW       0.020
 KN3      plan-1    CAJ       0.020
 KN3      plan-1    CAK       0.020
 KN3      plan-2    CAJ       0.020
 KN3      plan-2    CAG       0.020
 KN3      plan-2    CAP       0.020
 KN3      plan-2    CAT       0.020
 KN3      plan-2    CAQ       0.020
 KN3      plan-2    CAR       0.020
 KN3      plan-2    CAS       0.020
 KN3      plan-2    HAP       0.020
 KN3      plan-2    HAQ       0.020
 KN3      plan-2    OAV       0.020
 KN3      plan-2    HAS       0.020
 KN3      plan-2    OAU       0.020
 KN3      plan-3    CAL       0.020
 KN3      plan-3    CAK       0.020
 KN3      plan-3    CAM       0.020
 KN3      plan-3    HAL       0.020
 KN3      plan-3    CAN       0.020
 KN3      plan-3    CAO       0.020
# ------------------------------------------------------
