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
KZ9      KZ9 '(S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2' non-polymer        33  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KZ9
#
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
 KZ9           SAC    S    S1        0.000      0.000    0.000    0.000
 KZ9           CAN    C    CR6       0.000     -1.704   -0.095    0.133
 KZ9           NAK    N    NR16      0.000     -2.350   -1.106   -0.463
 KZ9           HAK    H    H         0.000     -1.805   -1.814   -0.996
 KZ9           CAO    C    CR6       0.000     -3.711   -1.230   -0.386
 KZ9           CAJ    C    CH2       0.000     -4.364   -2.395   -1.090
 KZ9           HAJ1   H    H         0.000     -3.665   -3.233   -1.126
 KZ9           HAJ2   H    H         0.000     -4.630   -2.100   -2.107
 KZ9           CAH    C    CH2       0.000     -5.625   -2.812   -0.331
 KZ9           HAH1   H    H         0.000     -5.364   -3.131    0.680
 KZ9           HAH2   H    H         0.000     -6.120   -3.634   -0.854
 KZ9           CAI    C    CH2       0.000     -6.569   -1.608   -0.261
 KZ9           HAI1   H    H         0.000     -7.451   -1.865    0.330
 KZ9           HAI2   H    H         0.000     -6.878   -1.323   -1.269
 KZ9           CAM    C    C         0.000     -5.847   -0.459    0.388
 KZ9           OAA    O    O         0.000     -6.483    0.376    1.001
 KZ9           CAP    C    CR6       0.000     -4.448   -0.331    0.299
 KZ9           NAL    N    NR16      0.000     -2.358    0.843    0.831
 KZ9           HAL    H    H         0.000     -1.809    1.608    1.273
 KZ9           CAS    C    CH1       0.000     -3.802    0.838    0.996
 KZ9           HAS    H    H         0.000     -4.038    0.788    2.068
 KZ9           CAR    C    CR6       0.000     -4.364    2.116    0.430
 KZ9           CAG    C    CR16      0.000     -5.352    2.798    1.114
 KZ9           HAG    H    H         0.000     -5.722    2.414    2.057
 KZ9           CAF    C    CR16      0.000     -3.890    2.607   -0.773
 KZ9           HAF    H    H         0.000     -3.113    2.073   -1.305
 KZ9           CAD    C    CR16      0.000     -4.407    3.776   -1.297
 KZ9           HAD    H    H         0.000     -4.036    4.157   -2.241
 KZ9           CAE    C    CR16      0.000     -5.396    4.461   -0.617
 KZ9           HAE    H    H         0.000     -5.801    5.377   -1.028
 KZ9           CAQ    C    CR6       0.000     -5.869    3.975    0.593
 KZ9           OAB    O    OH1       0.000     -6.841    4.648    1.263
 KZ9           HAB    H    H         0.000     -6.435    5.283    1.867
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
 KZ9      SAC    n/a    CAN    START
 KZ9      CAN    SAC    NAL    .
 KZ9      NAK    CAN    CAO    .
 KZ9      HAK    NAK    .      .
 KZ9      CAO    NAK    CAP    .
 KZ9      CAJ    CAO    CAH    .
 KZ9      HAJ1   CAJ    .      .
 KZ9      HAJ2   CAJ    .      .
 KZ9      CAH    CAJ    CAI    .
 KZ9      HAH1   CAH    .      .
 KZ9      HAH2   CAH    .      .
 KZ9      CAI    CAH    CAM    .
 KZ9      HAI1   CAI    .      .
 KZ9      HAI2   CAI    .      .
 KZ9      CAM    CAI    OAA    .
 KZ9      OAA    CAM    .      .
 KZ9      CAP    CAO    .      .
 KZ9      NAL    CAN    CAS    .
 KZ9      HAL    NAL    .      .
 KZ9      CAS    NAL    CAR    .
 KZ9      HAS    CAS    .      .
 KZ9      CAR    CAS    CAF    .
 KZ9      CAG    CAR    HAG    .
 KZ9      HAG    CAG    .      .
 KZ9      CAF    CAR    CAD    .
 KZ9      HAF    CAF    .      .
 KZ9      CAD    CAF    CAE    .
 KZ9      HAD    CAD    .      .
 KZ9      CAE    CAD    CAQ    .
 KZ9      HAE    CAE    .      .
 KZ9      CAQ    CAE    OAB    .
 KZ9      OAB    CAQ    HAB    .
 KZ9      HAB    OAB    .      END
 KZ9      CAQ    CAG    .    ADD
 KZ9      CAS    CAP    .    ADD
 KZ9      CAP    CAM    .    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
 KZ9      OAB    CAQ       single      1.362    0.020
 KZ9      CAQ    CAG       single      1.390    0.020
 KZ9      CAQ    CAE       double      1.390    0.020
 KZ9      CAG    CAR       double      1.390    0.020
 KZ9      CAE    CAD       single      1.390    0.020
 KZ9      CAD    CAF       double      1.390    0.020
 KZ9      CAF    CAR       single      1.390    0.020
 KZ9      CAR    CAS       single      1.480    0.020
 KZ9      CAS    CAP       single      1.480    0.020
 KZ9      CAS    NAL       single      1.465    0.020
 KZ9      CAP    CAM       single      1.500    0.020
 KZ9      CAP    CAO       double      1.487    0.020
 KZ9      OAA    CAM       double      1.220    0.020
 KZ9      CAM    CAI       single      1.510    0.020
 KZ9      CAI    CAH       single      1.524    0.020
 KZ9      CAH    CAJ       single      1.524    0.020
 KZ9      CAJ    CAO       single      1.511    0.020
 KZ9      CAO    NAK       single      1.337    0.020
 KZ9      NAK    CAN       single      1.337    0.020
 KZ9      CAN    SAC       double      1.595    0.020
 KZ9      NAL    CAN       single      1.337    0.020
 KZ9      HAB    OAB       single      0.967    0.020
 KZ9      HAG    CAG       single      1.083    0.020
 KZ9      HAE    CAE       single      1.083    0.020
 KZ9      HAD    CAD       single      1.083    0.020
 KZ9      HAF    CAF       single      1.083    0.020
 KZ9      HAS    CAS       single      1.099    0.020
 KZ9      HAL    NAL       single      1.040    0.020
 KZ9      HAI1   CAI       single      1.092    0.020
 KZ9      HAI2   CAI       single      1.092    0.020
 KZ9      HAH1   CAH       single      1.092    0.020
 KZ9      HAH2   CAH       single      1.092    0.020
 KZ9      HAJ1   CAJ       single      1.092    0.020
 KZ9      HAJ2   CAJ       single      1.092    0.020
 KZ9      HAK    NAK       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
 KZ9      SAC    CAN    NAK     120.000    3.000
 KZ9      SAC    CAN    NAL     120.000    3.000
 KZ9      NAK    CAN    NAL     120.000    3.000
 KZ9      CAN    NAK    HAK     120.000    3.000
 KZ9      CAN    NAK    CAO     120.000    3.000
 KZ9      HAK    NAK    CAO     120.000    3.000
 KZ9      NAK    CAO    CAJ     120.000    3.000
 KZ9      NAK    CAO    CAP     120.000    3.000
 KZ9      CAJ    CAO    CAP     120.000    3.000
 KZ9      CAO    CAJ    HAJ1    109.470    3.000
 KZ9      CAO    CAJ    HAJ2    109.470    3.000
 KZ9      CAO    CAJ    CAH     109.470    3.000
 KZ9      HAJ1   CAJ    HAJ2    107.900    3.000
 KZ9      HAJ1   CAJ    CAH     109.470    3.000
 KZ9      HAJ2   CAJ    CAH     109.470    3.000
 KZ9      CAJ    CAH    HAH1    109.470    3.000
 KZ9      CAJ    CAH    HAH2    109.470    3.000
 KZ9      CAJ    CAH    CAI     111.000    3.000
 KZ9      HAH1   CAH    HAH2    107.900    3.000
 KZ9      HAH1   CAH    CAI     109.470    3.000
 KZ9      HAH2   CAH    CAI     109.470    3.000
 KZ9      CAH    CAI    HAI1    109.470    3.000
 KZ9      CAH    CAI    HAI2    109.470    3.000
 KZ9      CAH    CAI    CAM     109.470    3.000
 KZ9      HAI1   CAI    HAI2    107.900    3.000
 KZ9      HAI1   CAI    CAM     109.470    3.000
 KZ9      HAI2   CAI    CAM     109.470    3.000
 KZ9      CAI    CAM    OAA     120.500    3.000
 KZ9      CAI    CAM    CAP     120.000    3.000
 KZ9      OAA    CAM    CAP     120.500    3.000
 KZ9      CAO    CAP    CAS     120.000    3.000
 KZ9      CAO    CAP    CAM     120.000    3.000
 KZ9      CAS    CAP    CAM     120.000    3.000
 KZ9      CAN    NAL    HAL     120.000    3.000
 KZ9      CAN    NAL    CAS     120.000    3.000
 KZ9      HAL    NAL    CAS     120.000    3.000
 KZ9      NAL    CAS    HAS     109.500    3.000
 KZ9      NAL    CAS    CAR     109.500    3.000
 KZ9      NAL    CAS    CAP     109.500    3.000
 KZ9      HAS    CAS    CAR     109.470    3.000
 KZ9      HAS    CAS    CAP     109.470    3.000
 KZ9      CAR    CAS    CAP     109.500    3.000
 KZ9      CAS    CAR    CAG     120.000    3.000
 KZ9      CAS    CAR    CAF     120.000    3.000
 KZ9      CAG    CAR    CAF     120.000    3.000
 KZ9      CAR    CAG    HAG     120.000    3.000
 KZ9      CAR    CAG    CAQ     120.000    3.000
 KZ9      HAG    CAG    CAQ     120.000    3.000
 KZ9      CAR    CAF    HAF     120.000    3.000
 KZ9      CAR    CAF    CAD     120.000    3.000
 KZ9      HAF    CAF    CAD     120.000    3.000
 KZ9      CAF    CAD    HAD     120.000    3.000
 KZ9      CAF    CAD    CAE     120.000    3.000
 KZ9      HAD    CAD    CAE     120.000    3.000
 KZ9      CAD    CAE    HAE     120.000    3.000
 KZ9      CAD    CAE    CAQ     120.000    3.000
 KZ9      HAE    CAE    CAQ     120.000    3.000
 KZ9      CAE    CAQ    OAB     120.000    3.000
 KZ9      CAE    CAQ    CAG     120.000    3.000
 KZ9      OAB    CAQ    CAG     120.000    3.000
 KZ9      CAQ    OAB    HAB     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
 KZ9      CONST_1  SAC    CAN    NAK    CAO      180.000    0.000   0
 KZ9      CONST_2  CAN    NAK    CAO    CAP        0.000    0.000   0
 KZ9      var_1    NAK    CAO    CAJ    CAH      150.000   20.000   2
 KZ9      var_2    CAO    CAJ    CAH    CAI       60.000   20.000   3
 KZ9      var_3    CAJ    CAH    CAI    CAM      -60.000   20.000   3
 KZ9      var_4    CAH    CAI    CAM    OAA     -150.000   20.000   3
 KZ9      CONST_3  NAK    CAO    CAP    CAS        0.000    0.000   0
 KZ9      var_5    CAO    CAP    CAM    CAI        0.000   20.000   1
 KZ9      CONST_4  SAC    CAN    NAL    CAS      180.000    0.000   0
 KZ9      CONST_5  CAN    NAL    CAS    CAR     -120.000    0.000   0
 KZ9      CONST_6  NAL    CAS    CAP    CAO        0.000    0.000   0
 KZ9      var_6    NAL    CAS    CAR    CAF       42.639   20.000   1
 KZ9      CONST_7  CAS    CAR    CAG    CAQ      180.000    0.000   0
 KZ9      CONST_8  CAS    CAR    CAF    CAD      180.000    0.000   0
 KZ9      CONST_9  CAR    CAF    CAD    CAE        0.000    0.000   0
 KZ9      CONST_10 CAF    CAD    CAE    CAQ        0.000    0.000   0
 KZ9      CONST_11 CAD    CAE    CAQ    OAB      180.000    0.000   0
 KZ9      CONST_12 CAE    CAQ    CAG    CAR        0.000    0.000   0
 KZ9      var_7    CAE    CAQ    OAB    HAB      -90.365   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
 KZ9      chir_01  CAS    CAR    CAP    NAL       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
 KZ9      plan-1    CAQ       0.020
 KZ9      plan-1    OAB       0.020
 KZ9      plan-1    CAG       0.020
 KZ9      plan-1    CAE       0.020
 KZ9      plan-1    CAD       0.020
 KZ9      plan-1    CAF       0.020
 KZ9      plan-1    CAR       0.020
 KZ9      plan-1    HAG       0.020
 KZ9      plan-1    HAE       0.020
 KZ9      plan-1    HAD       0.020
 KZ9      plan-1    HAF       0.020
 KZ9      plan-1    CAS       0.020
 KZ9      plan-2    CAP       0.020
 KZ9      plan-2    CAS       0.020
 KZ9      plan-2    CAM       0.020
 KZ9      plan-2    CAO       0.020
 KZ9      plan-2    NAK       0.020
 KZ9      plan-2    CAN       0.020
 KZ9      plan-2    NAL       0.020
 KZ9      plan-2    CAJ       0.020
 KZ9      plan-2    HAK       0.020
 KZ9      plan-2    SAC       0.020
 KZ9      plan-2    HAL       0.020
 KZ9      plan-3    CAM       0.020
 KZ9      plan-3    CAP       0.020
 KZ9      plan-3    OAA       0.020
 KZ9      plan-3    CAI       0.020
# ------------------------------------------------------
