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
IZZ      IZZ '(2S)-2-{[3-(3-aminophenyl)imidazo[1,' non-polymer        44  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IZZ
#
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
 IZZ           OAR    O    OH1       0.000      0.000    0.000    0.000
 IZZ           HOAR   H    H         0.000      0.340   -0.252    0.869
 IZZ           CAT    C    CH2       0.000     -1.294   -0.578   -0.190
 IZZ           HAT    H    H         0.000     -1.971   -0.216    0.586
 IZZ           HATA   H    H         0.000     -1.219   -1.665   -0.129
 IZZ           CAM    C    CH1       0.000     -1.832   -0.179   -1.565
 IZZ           HAM    H    H         0.000     -2.788   -0.689   -1.746
 IZZ           CAO    C    CH1       0.000     -0.826   -0.584   -2.645
 IZZ           HAO    H    H         0.000      0.146   -0.115   -2.435
 IZZ           CAV    C    CH3       0.000     -1.332   -0.121   -4.013
 IZZ           HAVB   H    H         0.000     -0.636   -0.401   -4.761
 IZZ           HAVA   H    H         0.000     -2.268   -0.573   -4.217
 IZZ           HAV    H    H         0.000     -1.443    0.933   -4.012
 IZZ           CAW    C    CH3       0.000     -0.667   -2.106   -2.648
 IZZ           HAWB   H    H         0.000      0.068   -2.384   -3.359
 IZZ           HAWA   H    H         0.000     -0.368   -2.433   -1.686
 IZZ           HAW    H    H         0.000     -1.591   -2.558   -2.902
 IZZ           NAJ    N    NH1       0.000     -2.036    1.271   -1.608
 IZZ           HNAJ   H    H         0.000     -1.317    1.872   -1.984
 IZZ           CAG    C    CR6       0.000     -3.222    1.822   -1.132
 IZZ           NAC    N    NRD6      0.000     -4.156    1.035   -0.651
 IZZ           NAA    N    NR56      0.000     -5.355    1.567   -0.167
 IZZ           CAB    C    CR5       0.000     -6.474    0.994    0.377
 IZZ           CAF    C    CR15      0.000     -7.341    2.023    0.678
 IZZ           HAF    H    H         0.000     -8.320    1.917    1.128
 IZZ           NAE    N    NRD5      0.000     -6.768    3.167    0.319
 IZZ           CAD    C    CR56      0.000     -5.567    2.919   -0.191
 IZZ           CAI    C    CR16      0.000     -4.567    3.763   -0.713
 IZZ           HAI    H    H         0.000     -4.716    4.835   -0.745
 IZZ           CAK    C    CR16      0.000     -3.410    3.216   -1.176
 IZZ           HAK    H    H         0.000     -2.634    3.854   -1.580
 IZZ           CAH    C    CR6       0.000     -6.706   -0.448    0.603
 IZZ           CAQ    C    CR16      0.000     -5.689   -1.370    0.344
 IZZ           HAQ    H    H         0.000     -4.729   -1.029   -0.024
 IZZ           CAS    C    CR16      0.000     -5.908   -2.716    0.556
 IZZ           HAS    H    H         0.000     -5.119   -3.430    0.354
 IZZ           CAU    C    CR16      0.000     -7.131   -3.157    1.027
 IZZ           HAU    H    H         0.000     -7.295   -4.214    1.197
 IZZ           CAN    C    CR6       0.000     -8.151   -2.248    1.283
 IZZ           NAP    N    NH2       0.000     -9.387   -2.698    1.752
 IZZ           HNAA   H    H         0.000     -9.554   -3.690    1.911
 IZZ           HNAP   H    H         0.000    -10.142   -2.043    1.943
 IZZ           CAL    C    CR16      0.000     -7.942   -0.893    1.073
 IZZ           HAL    H    H         0.000     -8.735   -0.183    1.272
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
 IZZ      OAR    n/a    CAT    START
 IZZ      HOAR   OAR    .      .
 IZZ      CAT    OAR    CAM    .
 IZZ      HAT    CAT    .      .
 IZZ      HATA   CAT    .      .
 IZZ      CAM    CAT    NAJ    .
 IZZ      HAM    CAM    .      .
 IZZ      CAO    CAM    CAW    .
 IZZ      HAO    CAO    .      .
 IZZ      CAV    CAO    HAV    .
 IZZ      HAVB   CAV    .      .
 IZZ      HAVA   CAV    .      .
 IZZ      HAV    CAV    .      .
 IZZ      CAW    CAO    HAW    .
 IZZ      HAWB   CAW    .      .
 IZZ      HAWA   CAW    .      .
 IZZ      HAW    CAW    .      .
 IZZ      NAJ    CAM    CAG    .
 IZZ      HNAJ   NAJ    .      .
 IZZ      CAG    NAJ    NAC    .
 IZZ      NAC    CAG    NAA    .
 IZZ      NAA    NAC    CAB    .
 IZZ      CAB    NAA    CAH    .
 IZZ      CAF    CAB    NAE    .
 IZZ      HAF    CAF    .      .
 IZZ      NAE    CAF    CAD    .
 IZZ      CAD    NAE    CAI    .
 IZZ      CAI    CAD    CAK    .
 IZZ      HAI    CAI    .      .
 IZZ      CAK    CAI    HAK    .
 IZZ      HAK    CAK    .      .
 IZZ      CAH    CAB    CAQ    .
 IZZ      CAQ    CAH    CAS    .
 IZZ      HAQ    CAQ    .      .
 IZZ      CAS    CAQ    CAU    .
 IZZ      HAS    CAS    .      .
 IZZ      CAU    CAS    CAN    .
 IZZ      HAU    CAU    .      .
 IZZ      CAN    CAU    CAL    .
 IZZ      NAP    CAN    HNAP   .
 IZZ      HNAA   NAP    .      .
 IZZ      HNAP   NAP    .      .
 IZZ      CAL    CAN    HAL    .
 IZZ      HAL    CAL    .      END
 IZZ      CAG    CAK    .    ADD
 IZZ      NAA    CAD    .    ADD
 IZZ      CAH    CAL    .    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
 IZZ      CAT    OAR       single      1.432    0.020
 IZZ      CAM    CAT       single      1.524    0.020
 IZZ      CAO    CAM       single      1.524    0.020
 IZZ      NAJ    CAM       single      1.450    0.020
 IZZ      CAW    CAO       single      1.524    0.020
 IZZ      CAV    CAO       single      1.524    0.020
 IZZ      CAG    NAJ       single      1.350    0.020
 IZZ      CAG    CAK       single      1.390    0.020
 IZZ      NAC    CAG       double      1.350    0.020
 IZZ      CAK    CAI       double      1.390    0.020
 IZZ      CAI    CAD       single      1.390    0.020
 IZZ      NAA    NAC       single      1.400    0.020
 IZZ      NAA    CAD       single      1.337    0.020
 IZZ      CAB    NAA       single      1.337    0.020
 IZZ      CAD    NAE       double      1.350    0.020
 IZZ      NAE    CAF       single      1.350    0.020
 IZZ      CAF    CAB       double      1.387    0.020
 IZZ      CAH    CAB       single      1.490    0.020
 IZZ      CAH    CAL       double      1.390    0.020
 IZZ      CAQ    CAH       single      1.390    0.020
 IZZ      CAL    CAN       single      1.390    0.020
 IZZ      CAS    CAQ       double      1.390    0.020
 IZZ      CAU    CAS       single      1.390    0.020
 IZZ      CAN    CAU       double      1.390    0.020
 IZZ      NAP    CAN       single      1.355    0.020
 IZZ      HOAR   OAR       single      0.967    0.020
 IZZ      HAT    CAT       single      1.092    0.020
 IZZ      HATA   CAT       single      1.092    0.020
 IZZ      HAM    CAM       single      1.099    0.020
 IZZ      HAO    CAO       single      1.099    0.020
 IZZ      HAW    CAW       single      1.059    0.020
 IZZ      HAWA   CAW       single      1.059    0.020
 IZZ      HAWB   CAW       single      1.059    0.020
 IZZ      HAV    CAV       single      1.059    0.020
 IZZ      HAVA   CAV       single      1.059    0.020
 IZZ      HAVB   CAV       single      1.059    0.020
 IZZ      HNAJ   NAJ       single      1.010    0.020
 IZZ      HAK    CAK       single      1.083    0.020
 IZZ      HAI    CAI       single      1.083    0.020
 IZZ      HAF    CAF       single      1.083    0.020
 IZZ      HAL    CAL       single      1.083    0.020
 IZZ      HAQ    CAQ       single      1.083    0.020
 IZZ      HAS    CAS       single      1.083    0.020
 IZZ      HAU    CAU       single      1.083    0.020
 IZZ      HNAP   NAP       single      1.010    0.020
 IZZ      HNAA   NAP       single      1.010    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
 IZZ      HOAR   OAR    CAT     109.470    3.000
 IZZ      OAR    CAT    HAT     109.470    3.000
 IZZ      OAR    CAT    HATA    109.470    3.000
 IZZ      OAR    CAT    CAM     109.470    3.000
 IZZ      HAT    CAT    HATA    107.900    3.000
 IZZ      HAT    CAT    CAM     109.470    3.000
 IZZ      HATA   CAT    CAM     109.470    3.000
 IZZ      CAT    CAM    HAM     108.340    3.000
 IZZ      CAT    CAM    CAO     111.000    3.000
 IZZ      CAT    CAM    NAJ     110.000    3.000
 IZZ      HAM    CAM    CAO     108.340    3.000
 IZZ      HAM    CAM    NAJ     108.550    3.000
 IZZ      CAO    CAM    NAJ     110.000    3.000
 IZZ      CAM    CAO    HAO     108.340    3.000
 IZZ      CAM    CAO    CAV     111.000    3.000
 IZZ      CAM    CAO    CAW     111.000    3.000
 IZZ      HAO    CAO    CAV     108.340    3.000
 IZZ      HAO    CAO    CAW     108.340    3.000
 IZZ      CAV    CAO    CAW     111.000    3.000
 IZZ      CAO    CAV    HAVB    109.470    3.000
 IZZ      CAO    CAV    HAVA    109.470    3.000
 IZZ      CAO    CAV    HAV     109.470    3.000
 IZZ      HAVB   CAV    HAVA    109.470    3.000
 IZZ      HAVB   CAV    HAV     109.470    3.000
 IZZ      HAVA   CAV    HAV     109.470    3.000
 IZZ      CAO    CAW    HAWB    109.470    3.000
 IZZ      CAO    CAW    HAWA    109.470    3.000
 IZZ      CAO    CAW    HAW     109.470    3.000
 IZZ      HAWB   CAW    HAWA    109.470    3.000
 IZZ      HAWB   CAW    HAW     109.470    3.000
 IZZ      HAWA   CAW    HAW     109.470    3.000
 IZZ      CAM    NAJ    HNAJ    118.500    3.000
 IZZ      CAM    NAJ    CAG     120.000    3.000
 IZZ      HNAJ   NAJ    CAG     120.000    3.000
 IZZ      NAJ    CAG    NAC     120.000    3.000
 IZZ      NAJ    CAG    CAK     120.000    3.000
 IZZ      NAC    CAG    CAK     120.000    3.000
 IZZ      CAG    NAC    NAA     120.000    3.000
 IZZ      NAC    NAA    CAB     120.000    3.000
 IZZ      NAC    NAA    CAD     120.000    3.000
 IZZ      CAB    NAA    CAD     108.000    3.000
 IZZ      NAA    CAB    CAF     108.000    3.000
 IZZ      NAA    CAB    CAH     108.000    3.000
 IZZ      CAF    CAB    CAH     126.000    3.000
 IZZ      CAB    CAF    HAF     126.000    3.000
 IZZ      CAB    CAF    NAE     108.000    3.000
 IZZ      HAF    CAF    NAE     126.000    3.000
 IZZ      CAF    NAE    CAD     108.000    3.000
 IZZ      NAE    CAD    CAI     132.000    3.000
 IZZ      NAE    CAD    NAA     108.000    3.000
 IZZ      CAI    CAD    NAA     120.000    3.000
 IZZ      CAD    CAI    HAI     120.000    3.000
 IZZ      CAD    CAI    CAK     120.000    3.000
 IZZ      HAI    CAI    CAK     120.000    3.000
 IZZ      CAI    CAK    HAK     120.000    3.000
 IZZ      CAI    CAK    CAG     120.000    3.000
 IZZ      HAK    CAK    CAG     120.000    3.000
 IZZ      CAB    CAH    CAQ     120.000    3.000
 IZZ      CAB    CAH    CAL     120.000    3.000
 IZZ      CAQ    CAH    CAL     120.000    3.000
 IZZ      CAH    CAQ    HAQ     120.000    3.000
 IZZ      CAH    CAQ    CAS     120.000    3.000
 IZZ      HAQ    CAQ    CAS     120.000    3.000
 IZZ      CAQ    CAS    HAS     120.000    3.000
 IZZ      CAQ    CAS    CAU     120.000    3.000
 IZZ      HAS    CAS    CAU     120.000    3.000
 IZZ      CAS    CAU    HAU     120.000    3.000
 IZZ      CAS    CAU    CAN     120.000    3.000
 IZZ      HAU    CAU    CAN     120.000    3.000
 IZZ      CAU    CAN    NAP     120.000    3.000
 IZZ      CAU    CAN    CAL     120.000    3.000
 IZZ      NAP    CAN    CAL     120.000    3.000
 IZZ      CAN    NAP    HNAA    120.000    3.000
 IZZ      CAN    NAP    HNAP    120.000    3.000
 IZZ      HNAA   NAP    HNAP    120.000    3.000
 IZZ      CAN    CAL    HAL     120.000    3.000
 IZZ      CAN    CAL    CAH     120.000    3.000
 IZZ      HAL    CAL    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
 IZZ      var_1    HOAR   OAR    CAT    CAM     -179.967   20.000   1
 IZZ      var_2    OAR    CAT    CAM    NAJ      -64.661   20.000   3
 IZZ      var_3    CAT    CAM    CAO    CAW       62.881   20.000   3
 IZZ      var_4    CAM    CAO    CAV    HAV       59.982   20.000   3
 IZZ      var_5    CAM    CAO    CAW    HAW       63.076   20.000   3
 IZZ      var_6    CAT    CAM    NAJ    CAG      -84.918   20.000   3
 IZZ      var_7    CAM    NAJ    CAG    NAC       -0.366   20.000   1
 IZZ      CONST_1  NAJ    CAG    CAK    CAI      180.000    0.000   0
 IZZ      CONST_2  NAJ    CAG    NAC    NAA      180.000    0.000   0
 IZZ      CONST_3  CAG    NAC    NAA    CAB      180.000    0.000   0
 IZZ      CONST_4  NAC    NAA    CAD    NAE      180.000    0.000   0
 IZZ      CONST_5  NAC    NAA    CAB    CAH        0.000    0.000   0
 IZZ      CONST_6  NAA    CAB    CAF    NAE        0.000    0.000   0
 IZZ      CONST_7  CAB    CAF    NAE    CAD        0.000    0.000   0
 IZZ      CONST_8  CAF    NAE    CAD    CAI      180.000    0.000   0
 IZZ      CONST_9  NAE    CAD    CAI    CAK      180.000    0.000   0
 IZZ      CONST_10 CAD    CAI    CAK    CAG        0.000    0.000   0
 IZZ      var_8    NAA    CAB    CAH    CAQ        4.716   20.000   1
 IZZ      CONST_11 CAB    CAH    CAL    CAN      180.000    0.000   0
 IZZ      CONST_12 CAB    CAH    CAQ    CAS      180.000    0.000   0
 IZZ      CONST_13 CAH    CAQ    CAS    CAU        0.000    0.000   0
 IZZ      CONST_14 CAQ    CAS    CAU    CAN        0.000    0.000   0
 IZZ      CONST_15 CAS    CAU    CAN    CAL        0.000    0.000   0
 IZZ      CONST_16 CAU    CAN    NAP    HNAP    -179.987    0.000   0
 IZZ      CONST_17 CAU    CAN    CAL    CAH        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
 IZZ      chir_01  CAM    CAT    CAO    NAJ       positiv
 IZZ      chir_02  CAO    CAM    CAW    CAV       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
 IZZ      plan-1    NAJ       0.020
 IZZ      plan-1    CAM       0.020
 IZZ      plan-1    CAG       0.020
 IZZ      plan-1    HNAJ      0.020
 IZZ      plan-2    CAG       0.020
 IZZ      plan-2    NAJ       0.020
 IZZ      plan-2    CAK       0.020
 IZZ      plan-2    NAC       0.020
 IZZ      plan-2    CAI       0.020
 IZZ      plan-2    HAK       0.020
 IZZ      plan-2    CAD       0.020
 IZZ      plan-2    HAI       0.020
 IZZ      plan-2    NAA       0.020
 IZZ      plan-2    CAB       0.020
 IZZ      plan-2    NAE       0.020
 IZZ      plan-2    CAF       0.020
 IZZ      plan-2    HAF       0.020
 IZZ      plan-2    CAH       0.020
 IZZ      plan-2    HNAJ      0.020
 IZZ      plan-3    CAH       0.020
 IZZ      plan-3    CAB       0.020
 IZZ      plan-3    CAL       0.020
 IZZ      plan-3    CAQ       0.020
 IZZ      plan-3    CAS       0.020
 IZZ      plan-3    CAU       0.020
 IZZ      plan-3    CAN       0.020
 IZZ      plan-3    HAL       0.020
 IZZ      plan-3    HAQ       0.020
 IZZ      plan-3    HAS       0.020
 IZZ      plan-3    HAU       0.020
 IZZ      plan-3    NAP       0.020
 IZZ      plan-3    HNAA      0.020
 IZZ      plan-3    HNAP      0.020
 IZZ      plan-4    NAP       0.020
 IZZ      plan-4    CAN       0.020
 IZZ      plan-4    HNAP      0.020
 IZZ      plan-4    HNAA      0.020
# ------------------------------------------------------
