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
KJZ      KJZ '"[(2E)-1-{4-[(2-chlorophenyl)amino]-' non-polymer        50  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KJZ
#
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
 KJZ           OXT    O    OC       -0.500      0.000    0.000    0.000
 KJZ           C      C    C         0.000     -1.243    0.105   -0.091
 KJZ           O      O    OC       -0.500     -1.789    0.137   -1.216
 KJZ           CA     C    CH2       0.000     -2.085    0.185    1.157
 KJZ           HA     H    H         0.000     -1.787    1.057    1.741
 KJZ           HAA    H    H         0.000     -1.938   -0.719    1.753
 KJZ           N      N    N         0.000     -3.498    0.303    0.786
 KJZ           NAU    N    N         0.000     -4.275   -0.851    0.616
 KJZ           CAF    C    C1        0.000     -3.771   -2.019    0.878
 KJZ           HAF    H    H         0.000     -2.731   -2.109    1.146
 KJZ           CBA    C    CR6       0.000     -4.618   -3.218    0.808
 KJZ           CAM    C    CR16      0.000     -4.126   -4.459    1.195
 KJZ           HAM    H    H         0.000     -3.110   -4.543    1.560
 KJZ           CBD    C    CR66      0.000     -5.998   -3.131    0.331
 KJZ           CAQ    C    CR16      0.000     -6.556   -1.913   -0.073
 KJZ           HAQ    H    H         0.000     -5.967   -1.006   -0.038
 KJZ           CAJ    C    CR16      0.000     -7.848   -1.876   -0.510
 KJZ           HAJ    H    H         0.000     -8.279   -0.933   -0.822
 KJZ           CBC    C    CR66      0.000     -6.779   -4.312    0.276
 KJZ           CAP    C    CR16      0.000     -6.214   -5.533    0.682
 KJZ           HAP    H    H         0.000     -6.809   -6.437    0.650
 KJZ           CAK    C    CR16      0.000     -4.925   -5.591    1.117
 KJZ           HAK    H    H         0.000     -4.511   -6.548    1.410
 KJZ           CAO    C    CR16      0.000     -8.107   -4.236   -0.175
 KJZ           HAO    H    H         0.000     -8.720   -5.127   -0.216
 KJZ           CAI    C    CR16      0.000     -8.619   -3.034   -0.561
 KJZ           HAI    H    H         0.000     -9.642   -2.979   -0.912
 KJZ           CAY    C    C         0.000     -4.050    1.519    0.608
 KJZ           OAC    O    O         0.000     -3.376    2.517    0.756
 KJZ           CAS    C    CH2       0.000     -5.502    1.640    0.227
 KJZ           HAS    H    H         0.000     -6.120    1.179    1.000
 KJZ           HASA   H    H         0.000     -5.671    1.131   -0.724
 KJZ           CAR    C    CH2       0.000     -5.873    3.117    0.089
 KJZ           HAR    H    H         0.000     -5.253    3.577   -0.683
 KJZ           HARA   H    H         0.000     -5.702    3.625    1.041
 KJZ           CAX    C    C         0.000     -7.325    3.238   -0.292
 KJZ           OAB    O    O         0.000     -7.999    2.240   -0.438
 KJZ           NAV    N    NH1       0.000     -7.878    4.455   -0.469
 KJZ           HNAV   H    H         0.000     -7.300    5.283   -0.428
 KJZ           CBB    C    CR6       0.000     -9.252    4.572   -0.708
 KJZ           CAN    C    CR16      0.000    -10.139    3.689   -0.110
 KJZ           HAN    H    H         0.000     -9.769    2.905    0.539
 KJZ           CAH    C    CR16      0.000    -11.496    3.811   -0.345
 KJZ           HAH    H    H         0.000    -12.189    3.121    0.121
 KJZ           CAZ    C    CR6       0.000     -9.729    5.570   -1.550
 KJZ           CLAE   CL   CL        0.000     -8.621    6.673   -2.307
 KJZ           CAL    C    CR16      0.000    -11.087    5.690   -1.775
 KJZ           HAL    H    H         0.000    -11.462    6.472   -2.424
 KJZ           CAG    C    CR16      0.000    -11.969    4.812   -1.173
 KJZ           HAG    H    H         0.000    -13.033    4.908   -1.350
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
 KJZ      OXT    n/a    C      START
 KJZ      C      OXT    CA     .
 KJZ      O      C      .      .
 KJZ      CA     C      N      .
 KJZ      HA     CA     .      .
 KJZ      HAA    CA     .      .
 KJZ      N      CA     CAY    .
 KJZ      NAU    N      CAF    .
 KJZ      CAF    NAU    CBA    .
 KJZ      HAF    CAF    .      .
 KJZ      CBA    CAF    CBD    .
 KJZ      CAM    CBA    HAM    .
 KJZ      HAM    CAM    .      .
 KJZ      CBD    CBA    CBC    .
 KJZ      CAQ    CBD    CAJ    .
 KJZ      HAQ    CAQ    .      .
 KJZ      CAJ    CAQ    HAJ    .
 KJZ      HAJ    CAJ    .      .
 KJZ      CBC    CBD    CAO    .
 KJZ      CAP    CBC    CAK    .
 KJZ      HAP    CAP    .      .
 KJZ      CAK    CAP    HAK    .
 KJZ      HAK    CAK    .      .
 KJZ      CAO    CBC    CAI    .
 KJZ      HAO    CAO    .      .
 KJZ      CAI    CAO    HAI    .
 KJZ      HAI    CAI    .      .
 KJZ      CAY    N      CAS    .
 KJZ      OAC    CAY    .      .
 KJZ      CAS    CAY    CAR    .
 KJZ      HAS    CAS    .      .
 KJZ      HASA   CAS    .      .
 KJZ      CAR    CAS    CAX    .
 KJZ      HAR    CAR    .      .
 KJZ      HARA   CAR    .      .
 KJZ      CAX    CAR    NAV    .
 KJZ      OAB    CAX    .      .
 KJZ      NAV    CAX    CBB    .
 KJZ      HNAV   NAV    .      .
 KJZ      CBB    NAV    CAZ    .
 KJZ      CAN    CBB    CAH    .
 KJZ      HAN    CAN    .      .
 KJZ      CAH    CAN    HAH    .
 KJZ      HAH    CAH    .      .
 KJZ      CAZ    CBB    CAL    .
 KJZ      CLAE   CAZ    .      .
 KJZ      CAL    CAZ    CAG    .
 KJZ      HAL    CAL    .      .
 KJZ      CAG    CAL    HAG    .
 KJZ      HAG    CAG    .      END
 KJZ      CAG    CAH    .    ADD
 KJZ      CAI    CAJ    .    ADD
 KJZ      CAK    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
 KJZ      CA     C         single      1.510    0.020
 KJZ      O      C         deloc       1.250    0.020
 KJZ      C      OXT       deloc       1.250    0.020
 KJZ      CAY    N         single      1.330    0.020
 KJZ      N      CA        single      1.455    0.020
 KJZ      NAU    N         single      1.410    0.020
 KJZ      HA     CA        single      1.092    0.020
 KJZ      HAA    CA        single      1.092    0.020
 KJZ      OAB    CAX       double      1.220    0.020
 KJZ      OAC    CAY       double      1.220    0.020
 KJZ      CLAE   CAZ       single      1.795    0.020
 KJZ      CAF    NAU       double      1.260    0.020
 KJZ      CBA    CAF       single      1.480    0.020
 KJZ      HAF    CAF       single      1.077    0.020
 KJZ      CAG    CAL       double      1.390    0.020
 KJZ      CAG    CAH       single      1.390    0.020
 KJZ      HAG    CAG       single      1.083    0.020
 KJZ      CAH    CAN       double      1.390    0.020
 KJZ      HAH    CAH       single      1.083    0.020
 KJZ      CAI    CAJ       double      1.390    0.020
 KJZ      CAI    CAO       single      1.390    0.020
 KJZ      HAI    CAI       single      1.083    0.020
 KJZ      CAJ    CAQ       single      1.390    0.020
 KJZ      HAJ    CAJ       single      1.083    0.020
 KJZ      CAK    CAM       single      1.390    0.020
 KJZ      CAK    CAP       double      1.390    0.020
 KJZ      HAK    CAK       single      1.083    0.020
 KJZ      CAL    CAZ       single      1.390    0.020
 KJZ      HAL    CAL       single      1.083    0.020
 KJZ      CAM    CBA       double      1.390    0.020
 KJZ      HAM    CAM       single      1.083    0.020
 KJZ      CAN    CBB       single      1.390    0.020
 KJZ      HAN    CAN       single      1.083    0.020
 KJZ      CAO    CBC       double      1.390    0.020
 KJZ      HAO    CAO       single      1.083    0.020
 KJZ      CAP    CBC       single      1.390    0.020
 KJZ      HAP    CAP       single      1.083    0.020
 KJZ      CAQ    CBD       double      1.390    0.020
 KJZ      HAQ    CAQ       single      1.083    0.020
 KJZ      CAX    CAR       single      1.510    0.020
 KJZ      CAR    CAS       single      1.524    0.020
 KJZ      HAR    CAR       single      1.092    0.020
 KJZ      HARA   CAR       single      1.092    0.020
 KJZ      CAS    CAY       single      1.510    0.020
 KJZ      HAS    CAS       single      1.092    0.020
 KJZ      HASA   CAS       single      1.092    0.020
 KJZ      CBB    NAV       single      1.350    0.020
 KJZ      NAV    CAX       single      1.330    0.020
 KJZ      HNAV   NAV       single      1.010    0.020
 KJZ      CAZ    CBB       double      1.487    0.020
 KJZ      CBD    CBA       single      1.490    0.020
 KJZ      CBC    CBD       single      1.490    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
 KJZ      OXT    C      O       123.000    3.000
 KJZ      OXT    C      CA      118.500    3.000
 KJZ      O      C      CA      118.500    3.000
 KJZ      C      CA     HA      109.470    3.000
 KJZ      C      CA     HAA     109.470    3.000
 KJZ      C      CA     N       109.500    3.000
 KJZ      HA     CA     HAA     107.900    3.000
 KJZ      HA     CA     N       109.470    3.000
 KJZ      HAA    CA     N       109.470    3.000
 KJZ      CA     N      NAU     120.000    3.000
 KJZ      CA     N      CAY     127.000    3.000
 KJZ      NAU    N      CAY     120.000    3.000
 KJZ      N      NAU    CAF     120.000    3.000
 KJZ      NAU    CAF    HAF     120.000    3.000
 KJZ      NAU    CAF    CBA     120.000    3.000
 KJZ      HAF    CAF    CBA     120.000    3.000
 KJZ      CAF    CBA    CAM     120.000    3.000
 KJZ      CAF    CBA    CBD     120.000    3.000
 KJZ      CAM    CBA    CBD     120.000    3.000
 KJZ      CBA    CAM    HAM     120.000    3.000
 KJZ      CBA    CAM    CAK     120.000    3.000
 KJZ      HAM    CAM    CAK     120.000    3.000
 KJZ      CBA    CBD    CAQ     120.000    3.000
 KJZ      CBA    CBD    CBC     120.000    3.000
 KJZ      CAQ    CBD    CBC     120.000    3.000
 KJZ      CBD    CAQ    HAQ     120.000    3.000
 KJZ      CBD    CAQ    CAJ     120.000    3.000
 KJZ      HAQ    CAQ    CAJ     120.000    3.000
 KJZ      CAQ    CAJ    HAJ     120.000    3.000
 KJZ      CAQ    CAJ    CAI     120.000    3.000
 KJZ      HAJ    CAJ    CAI     120.000    3.000
 KJZ      CBD    CBC    CAP     120.000    3.000
 KJZ      CBD    CBC    CAO     120.000    3.000
 KJZ      CAP    CBC    CAO     120.000    3.000
 KJZ      CBC    CAP    HAP     120.000    3.000
 KJZ      CBC    CAP    CAK     120.000    3.000
 KJZ      HAP    CAP    CAK     120.000    3.000
 KJZ      CAP    CAK    HAK     120.000    3.000
 KJZ      CAP    CAK    CAM     120.000    3.000
 KJZ      HAK    CAK    CAM     120.000    3.000
 KJZ      CBC    CAO    HAO     120.000    3.000
 KJZ      CBC    CAO    CAI     120.000    3.000
 KJZ      HAO    CAO    CAI     120.000    3.000
 KJZ      CAO    CAI    HAI     120.000    3.000
 KJZ      CAO    CAI    CAJ     120.000    3.000
 KJZ      HAI    CAI    CAJ     120.000    3.000
 KJZ      N      CAY    OAC     123.000    3.000
 KJZ      N      CAY    CAS     116.500    3.000
 KJZ      OAC    CAY    CAS     120.500    3.000
 KJZ      CAY    CAS    HAS     109.470    3.000
 KJZ      CAY    CAS    HASA    109.470    3.000
 KJZ      CAY    CAS    CAR     109.470    3.000
 KJZ      HAS    CAS    HASA    107.900    3.000
 KJZ      HAS    CAS    CAR     109.470    3.000
 KJZ      HASA   CAS    CAR     109.470    3.000
 KJZ      CAS    CAR    HAR     109.470    3.000
 KJZ      CAS    CAR    HARA    109.470    3.000
 KJZ      CAS    CAR    CAX     109.470    3.000
 KJZ      HAR    CAR    HARA    107.900    3.000
 KJZ      HAR    CAR    CAX     109.470    3.000
 KJZ      HARA   CAR    CAX     109.470    3.000
 KJZ      CAR    CAX    OAB     120.500    3.000
 KJZ      CAR    CAX    NAV     116.500    3.000
 KJZ      OAB    CAX    NAV     123.000    3.000
 KJZ      CAX    NAV    HNAV    120.000    3.000
 KJZ      CAX    NAV    CBB     120.000    3.000
 KJZ      HNAV   NAV    CBB     120.000    3.000
 KJZ      NAV    CBB    CAN     120.000    3.000
 KJZ      NAV    CBB    CAZ     120.000    3.000
 KJZ      CAN    CBB    CAZ     120.000    3.000
 KJZ      CBB    CAN    HAN     120.000    3.000
 KJZ      CBB    CAN    CAH     120.000    3.000
 KJZ      HAN    CAN    CAH     120.000    3.000
 KJZ      CAN    CAH    HAH     120.000    3.000
 KJZ      CAN    CAH    CAG     120.000    3.000
 KJZ      HAH    CAH    CAG     120.000    3.000
 KJZ      CBB    CAZ    CLAE    120.000    3.000
 KJZ      CBB    CAZ    CAL     120.000    3.000
 KJZ      CLAE   CAZ    CAL     120.000    3.000
 KJZ      CAZ    CAL    HAL     120.000    3.000
 KJZ      CAZ    CAL    CAG     120.000    3.000
 KJZ      HAL    CAL    CAG     120.000    3.000
 KJZ      CAL    CAG    HAG     120.000    3.000
 KJZ      CAL    CAG    CAH     120.000    3.000
 KJZ      HAG    CAG    CAH     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
 KJZ      var_1    OXT    C      CA     N       -179.999   20.000   3
 KJZ      var_2    C      CA     N      CAY      -90.022   20.000   1
 KJZ      var_3    CA     N      NAU    CAF        4.835   20.000   1
 KJZ      CONST_1  N      NAU    CAF    CBA      174.871    0.000   0
 KJZ      var_4    NAU    CAF    CBA    CBD        5.474   20.000   1
 KJZ      CONST_2  CAF    CBA    CAM    CAK      180.000    0.000   0
 KJZ      CONST_3  CAF    CBA    CBD    CBC      180.000    0.000   0
 KJZ      CONST_4  CBA    CBD    CAQ    CAJ      180.000    0.000   0
 KJZ      CONST_5  CBD    CAQ    CAJ    CAI        0.000    0.000   0
 KJZ      CONST_6  CBA    CBD    CBC    CAO      180.000    0.000   0
 KJZ      CONST_7  CBD    CBC    CAP    CAK        0.000    0.000   0
 KJZ      CONST_8  CBC    CAP    CAK    CAM        0.000    0.000   0
 KJZ      CONST_9  CAP    CAK    CAM    CBA        0.000    0.000   0
 KJZ      CONST_10 CBD    CBC    CAO    CAI        0.000    0.000   0
 KJZ      CONST_11 CBC    CAO    CAI    CAJ        0.000    0.000   0
 KJZ      CONST_12 CAO    CAI    CAJ    CAQ        0.000    0.000   0
 KJZ      CONST_13 CA     N      CAY    CAS      180.000    0.000   0
 KJZ      var_5    N      CAY    CAS    CAR      179.990   20.000   3
 KJZ      var_6    CAY    CAS    CAR    CAX      180.000   20.000   3
 KJZ      var_7    CAS    CAR    CAX    NAV      179.953   20.000   3
 KJZ      CONST_14 CAR    CAX    NAV    CBB      180.000    0.000   0
 KJZ      var_8    CAX    NAV    CBB    CAZ     -145.469   20.000   1
 KJZ      CONST_15 NAV    CBB    CAN    CAH      180.000    0.000   0
 KJZ      CONST_16 CBB    CAN    CAH    CAG        0.000    0.000   0
 KJZ      CONST_17 NAV    CBB    CAZ    CAL      180.000    0.000   0
 KJZ      CONST_18 CBB    CAZ    CAL    CAG        0.000    0.000   0
 KJZ      CONST_19 CAZ    CAL    CAG    CAH        0.000    0.000   0
 KJZ      CONST_20 CAL    CAG    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
 KJZ      plan-1    C         0.020
 KJZ      plan-1    O         0.020
 KJZ      plan-1    CA        0.020
 KJZ      plan-1    OXT       0.020
 KJZ      plan-2    N         0.020
 KJZ      plan-2    CA        0.020
 KJZ      plan-2    NAU       0.020
 KJZ      plan-2    CAY       0.020
 KJZ      plan-3    CAF       0.020
 KJZ      plan-3    NAU       0.020
 KJZ      plan-3    CBA       0.020
 KJZ      plan-3    HAF       0.020
 KJZ      plan-3    N         0.020
 KJZ      plan-4    CAG       0.020
 KJZ      plan-4    CAH       0.020
 KJZ      plan-4    CAL       0.020
 KJZ      plan-4    HAG       0.020
 KJZ      plan-4    CAN       0.020
 KJZ      plan-4    CAZ       0.020
 KJZ      plan-4    CBB       0.020
 KJZ      plan-4    HAH       0.020
 KJZ      plan-4    HAL       0.020
 KJZ      plan-4    HAN       0.020
 KJZ      plan-4    CLAE      0.020
 KJZ      plan-4    NAV       0.020
 KJZ      plan-4    HNAV      0.020
 KJZ      plan-5    CAI       0.020
 KJZ      plan-5    CAJ       0.020
 KJZ      plan-5    CAO       0.020
 KJZ      plan-5    HAI       0.020
 KJZ      plan-5    CAQ       0.020
 KJZ      plan-5    HAJ       0.020
 KJZ      plan-5    CBC       0.020
 KJZ      plan-5    HAO       0.020
 KJZ      plan-5    CBD       0.020
 KJZ      plan-5    HAQ       0.020
 KJZ      plan-5    CAP       0.020
 KJZ      plan-5    CBA       0.020
 KJZ      plan-5    CAK       0.020
 KJZ      plan-5    CAM       0.020
 KJZ      plan-5    HAK       0.020
 KJZ      plan-5    HAM       0.020
 KJZ      plan-5    HAP       0.020
 KJZ      plan-5    CAF       0.020
 KJZ      plan-5    HAF       0.020
 KJZ      plan-6    NAV       0.020
 KJZ      plan-6    CAX       0.020
 KJZ      plan-6    CBB       0.020
 KJZ      plan-6    HNAV      0.020
 KJZ      plan-7    CAX       0.020
 KJZ      plan-7    OAB       0.020
 KJZ      plan-7    CAR       0.020
 KJZ      plan-7    NAV       0.020
 KJZ      plan-7    HNAV      0.020
 KJZ      plan-8    CAY       0.020
 KJZ      plan-8    N         0.020
 KJZ      plan-8    OAC       0.020
 KJZ      plan-8    CAS       0.020
# ------------------------------------------------------
