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
KN2      KN2 '4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE' non-polymer        28  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KN2
#
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
 KN2           OAB    O    OH1       0.000      0.000    0.000    0.000
 KN2           HOAB   H    H         0.000      0.303    0.227   -0.889
 KN2           CAM    C    CR6       0.000     -1.358    0.032    0.036
 KN2           CAF    C    CR16      0.000     -2.085   -1.121   -0.256
 KN2           HAF    H    H         0.000     -1.563   -2.036   -0.510
 KN2           CAG    C    CR16      0.000     -3.449   -1.107   -0.223
 KN2           HAG    H    H         0.000     -4.007   -2.007   -0.452
 KN2           CAI    C    CR16      0.000     -2.006    1.207    0.364
 KN2           HAI    H    H         0.000     -1.435    2.099    0.590
 KN2           CAQ    C    CR56      0.000     -3.398    1.238    0.401
 KN2           CAR    C    CR56      0.000     -4.126    0.070    0.105
 KN2           N1K    N    NR15      0.000     -4.315    2.219    0.682
 KN2           HN1K   H    H         0.000     -4.086    3.200    0.942
 KN2           N1J    N    NRD5      0.000     -5.604    1.693    0.562
 KN2           CAP    C    CR5       0.000     -5.543    0.427    0.230
 KN2           CAO    C    CR6       0.000     -6.696   -0.478    0.013
 KN2           CAN    C    CR6       0.000     -7.779   -0.061   -0.770
 KN2           OAC    O    OH1       0.000     -7.776    1.174   -1.333
 KN2           HOAC   H    H         0.000     -8.185    1.805   -0.725
 KN2           CAE    C    CR16      0.000     -6.707   -1.747    0.592
 KN2           HAE    H    H         0.000     -5.875   -2.070    1.204
 KN2           CAD    C    CR16      0.000     -7.779   -2.590    0.384
 KN2           HAD    H    H         0.000     -7.785   -3.576    0.831
 KN2           CAL    C    CR6       0.000     -8.851   -2.177   -0.398
 KN2           OAA    O    OH1       0.000     -9.903   -3.013   -0.600
 KN2           HOAA   H    H         0.000     -9.742   -3.548   -1.389
 KN2           CAH    C    CR16      0.000     -8.850   -0.914   -0.974
 KN2           HAH    H    H         0.000     -9.687   -0.596   -1.583
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
 KN2      OAB    n/a    CAM    START
 KN2      HOAB   OAB    .      .
 KN2      CAM    OAB    CAI    .
 KN2      CAF    CAM    CAG    .
 KN2      HAF    CAF    .      .
 KN2      CAG    CAF    HAG    .
 KN2      HAG    CAG    .      .
 KN2      CAI    CAM    CAQ    .
 KN2      HAI    CAI    .      .
 KN2      CAQ    CAI    N1K    .
 KN2      CAR    CAQ    .      .
 KN2      N1K    CAQ    N1J    .
 KN2      HN1K   N1K    .      .
 KN2      N1J    N1K    CAP    .
 KN2      CAP    N1J    CAO    .
 KN2      CAO    CAP    CAE    .
 KN2      CAN    CAO    OAC    .
 KN2      OAC    CAN    HOAC   .
 KN2      HOAC   OAC    .      .
 KN2      CAE    CAO    CAD    .
 KN2      HAE    CAE    .      .
 KN2      CAD    CAE    CAL    .
 KN2      HAD    CAD    .      .
 KN2      CAL    CAD    CAH    .
 KN2      OAA    CAL    HOAA   .
 KN2      HOAA   OAA    .      .
 KN2      CAH    CAL    HAH    .
 KN2      HAH    CAH    .      END
 KN2      CAN    CAH    .    ADD
 KN2      CAP    CAR    .    ADD
 KN2      CAR    CAG    .    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
 KN2      OAC    CAN       single      1.362    0.020
 KN2      HOAC   OAC       single      0.967    0.020
 KN2      CAN    CAH       double      1.390    0.020
 KN2      CAN    CAO       single      1.487    0.020
 KN2      CAH    CAL       single      1.390    0.020
 KN2      HAH    CAH       single      1.083    0.020
 KN2      OAA    CAL       single      1.362    0.020
 KN2      CAL    CAD       double      1.390    0.020
 KN2      HOAA   OAA       single      0.967    0.020
 KN2      CAD    CAE       single      1.390    0.020
 KN2      HAD    CAD       single      1.083    0.020
 KN2      CAE    CAO       double      1.390    0.020
 KN2      HAE    CAE       single      1.083    0.020
 KN2      CAO    CAP       single      1.490    0.020
 KN2      CAP    N1J       double      1.350    0.020
 KN2      CAP    CAR       single      1.490    0.020
 KN2      CAR    CAG       double      1.390    0.020
 KN2      CAR    CAQ       single      1.490    0.020
 KN2      CAG    CAF       single      1.390    0.020
 KN2      HAG    CAG       single      1.083    0.020
 KN2      CAF    CAM       double      1.390    0.020
 KN2      HAF    CAF       single      1.083    0.020
 KN2      CAI    CAM       single      1.390    0.020
 KN2      CAM    OAB       single      1.362    0.020
 KN2      HOAB   OAB       single      0.967    0.020
 KN2      CAQ    CAI       double      1.390    0.020
 KN2      HAI    CAI       single      1.083    0.020
 KN2      N1K    CAQ       single      1.340    0.020
 KN2      N1J    N1K       single      1.402    0.020
 KN2      HN1K   N1K       single      1.040    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
 KN2      HOAB   OAB    CAM     109.470    3.000
 KN2      OAB    CAM    CAF     120.000    3.000
 KN2      OAB    CAM    CAI     120.000    3.000
 KN2      CAF    CAM    CAI     120.000    3.000
 KN2      CAM    CAF    HAF     120.000    3.000
 KN2      CAM    CAF    CAG     120.000    3.000
 KN2      HAF    CAF    CAG     120.000    3.000
 KN2      CAF    CAG    HAG     120.000    3.000
 KN2      CAF    CAG    CAR     120.000    3.000
 KN2      HAG    CAG    CAR     120.000    3.000
 KN2      CAM    CAI    HAI     120.000    3.000
 KN2      CAM    CAI    CAQ     120.000    3.000
 KN2      HAI    CAI    CAQ     120.000    3.000
 KN2      CAI    CAQ    CAR     120.000    3.000
 KN2      CAI    CAQ    N1K     132.000    3.000
 KN2      CAR    CAQ    N1K     108.000    3.000
 KN2      CAQ    CAR    CAP     108.000    3.000
 KN2      CAQ    CAR    CAG     120.000    3.000
 KN2      CAP    CAR    CAG     126.000    3.000
 KN2      CAQ    N1K    HN1K    126.000    3.000
 KN2      CAQ    N1K    N1J     108.000    3.000
 KN2      HN1K   N1K    N1J     108.000    3.000
 KN2      N1K    N1J    CAP     108.000    3.000
 KN2      N1J    CAP    CAO     126.000    3.000
 KN2      N1J    CAP    CAR     108.000    3.000
 KN2      CAO    CAP    CAR     126.000    3.000
 KN2      CAP    CAO    CAN     120.000    3.000
 KN2      CAP    CAO    CAE     120.000    3.000
 KN2      CAN    CAO    CAE     120.000    3.000
 KN2      CAO    CAN    OAC     120.000    3.000
 KN2      CAO    CAN    CAH     120.000    3.000
 KN2      OAC    CAN    CAH     120.000    3.000
 KN2      CAN    OAC    HOAC    109.470    3.000
 KN2      CAO    CAE    HAE     120.000    3.000
 KN2      CAO    CAE    CAD     120.000    3.000
 KN2      HAE    CAE    CAD     120.000    3.000
 KN2      CAE    CAD    HAD     120.000    3.000
 KN2      CAE    CAD    CAL     120.000    3.000
 KN2      HAD    CAD    CAL     120.000    3.000
 KN2      CAD    CAL    OAA     120.000    3.000
 KN2      CAD    CAL    CAH     120.000    3.000
 KN2      OAA    CAL    CAH     120.000    3.000
 KN2      CAL    OAA    HOAA    109.470    3.000
 KN2      CAL    CAH    HAH     120.000    3.000
 KN2      CAL    CAH    CAN     120.000    3.000
 KN2      HAH    CAH    CAN     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
 KN2      var_1    HOAB   OAB    CAM    CAI      -90.053   20.000   1
 KN2      CONST_1  OAB    CAM    CAF    CAG      180.000    0.000   0
 KN2      CONST_2  CAM    CAF    CAG    CAR        0.000    0.000   0
 KN2      CONST_3  OAB    CAM    CAI    CAQ      180.000    0.000   0
 KN2      CONST_4  CAM    CAI    CAQ    N1K      180.000    0.000   0
 KN2      CONST_5  CAI    CAQ    CAR    CAP      180.000    0.000   0
 KN2      CONST_6  CAQ    CAR    CAG    CAF        0.000    0.000   0
 KN2      CONST_7  CAI    CAQ    N1K    N1J      180.000    0.000   0
 KN2      CONST_8  CAQ    N1K    N1J    CAP        0.000    0.000   0
 KN2      CONST_9  N1K    N1J    CAP    CAO      180.000    0.000   0
 KN2      CONST_10 N1J    CAP    CAR    CAQ        0.000    0.000   0
 KN2      var_2    N1J    CAP    CAO    CAE     -133.099   20.000   1
 KN2      CONST_11 CAP    CAO    CAN    OAC        0.000    0.000   0
 KN2      CONST_12 CAO    CAN    CAH    CAL        0.000    0.000   0
 KN2      var_3    CAO    CAN    OAC    HOAC     -90.239   20.000   1
 KN2      CONST_13 CAP    CAO    CAE    CAD      180.000    0.000   0
 KN2      CONST_14 CAO    CAE    CAD    CAL        0.000    0.000   0
 KN2      CONST_15 CAE    CAD    CAL    CAH        0.000    0.000   0
 KN2      var_4    CAD    CAL    OAA    HOAA     -90.050   20.000   1
 KN2      CONST_16 CAD    CAL    CAH    CAN        0.000    0.000   0
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
 KN2      plan-1    CAN       0.020
 KN2      plan-1    OAC       0.020
 KN2      plan-1    CAH       0.020
 KN2      plan-1    CAO       0.020
 KN2      plan-1    CAL       0.020
 KN2      plan-1    CAD       0.020
 KN2      plan-1    CAE       0.020
 KN2      plan-1    HAH       0.020
 KN2      plan-1    OAA       0.020
 KN2      plan-1    HAD       0.020
 KN2      plan-1    HAE       0.020
 KN2      plan-1    CAP       0.020
 KN2      plan-2    CAP       0.020
 KN2      plan-2    CAO       0.020
 KN2      plan-2    CAR       0.020
 KN2      plan-2    N1J       0.020
 KN2      plan-2    N1K       0.020
 KN2      plan-2    CAG       0.020
 KN2      plan-2    CAQ       0.020
 KN2      plan-2    CAF       0.020
 KN2      plan-2    CAM       0.020
 KN2      plan-2    CAI       0.020
 KN2      plan-2    HAG       0.020
 KN2      plan-2    HAF       0.020
 KN2      plan-2    OAB       0.020
 KN2      plan-2    HAI       0.020
 KN2      plan-2    HN1K      0.020
# ------------------------------------------------------
