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
IYZ      IYZ '1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IM' non-polymer        41  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IYZ
#
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
 IYZ           OAB    O    O         0.000      0.000    0.000    0.000
 IYZ           CAP    C    C         0.000     -0.547    0.950   -0.519
 IYZ           CAA    C    CH3       0.000      0.235    2.205   -0.808
 IYZ           HAA3   H    H         0.000      0.216    2.404   -1.848
 IYZ           HAA2   H    H         0.000     -0.196    3.020   -0.286
 IYZ           HAA1   H    H         0.000      1.239    2.078   -0.493
 IYZ           CAQ    C    CR6       0.000     -1.975    0.875   -0.868
 IYZ           CAI    C    CR16      0.000     -2.700   -0.288   -0.606
 IYZ           HAI    H    H         0.000     -2.214   -1.142   -0.150
 IYZ           CAD    C    CR16      0.000     -2.609    1.969   -1.467
 IYZ           HAD    H    H         0.000     -2.048    2.872   -1.674
 IYZ           CAC    C    CR16      0.000     -3.948    1.901   -1.794
 IYZ           HAC    H    H         0.000     -4.434    2.750   -2.258
 IYZ           CAE    C    CR16      0.000     -4.671    0.754   -1.532
 IYZ           HAE    H    H         0.000     -5.722    0.708   -1.792
 IYZ           CAR    C    CR6       0.000     -4.053   -0.347   -0.935
 IYZ           CAT    C    CR5       0.000     -4.831   -1.573   -0.656
 IYZ           CAH    C    CR15      0.000     -4.400   -2.873   -0.811
 IYZ           HAH    H    H         0.000     -3.423   -3.181   -1.162
 IYZ           NAM    N    NRD5      0.000     -5.390   -3.684   -0.456
 IYZ           CAU    C    CR56      0.000     -6.440   -2.963   -0.079
 IYZ           CAG    C    CR16      0.000     -7.722   -3.322    0.381
 IYZ           HAG    H    H         0.000     -7.995   -4.365    0.479
 IYZ           CAF    C    CR16      0.000     -8.612   -2.345    0.702
 IYZ           HAF    H    H         0.000     -9.601   -2.609    1.056
 IYZ           NAW    N    NR56      0.000     -6.116   -1.636   -0.188
 IYZ           NAN    N    NRD6      0.000     -7.056   -0.655    0.143
 IYZ           CAS    C    CR6       0.000     -8.250   -0.991    0.572
 IYZ           NAO    N    NH1       0.000     -9.168    0.002    0.902
 IYZ           HAO    H    H         0.000    -10.088   -0.251    1.232
 IYZ           CAL    C    CH2       0.000     -8.800    1.414    0.770
 IYZ           HAL1   H    H         0.000     -8.542    1.626   -0.270
 IYZ           HAL2   H    H         0.000     -7.939    1.626    1.407
 IYZ           CAV    C    CH1       0.000     -9.979    2.290    1.194
 IYZ           HAV    H    H         0.000    -10.658    1.870    1.949
 IYZ           CAK    C    CH2       0.000    -10.609    3.189    0.130
 IYZ           HAK2   H    H         0.000    -11.619    3.603    0.175
 IYZ           HAK1   H    H         0.000    -10.166    3.419   -0.842
 IYZ           CAJ    C    CH2       0.000     -9.754    3.803    1.240
 IYZ           HAJ2   H    H         0.000     -8.903    4.326    0.799
 IYZ           HAJ1   H    H         0.000    -10.356    4.511    1.815
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
 IYZ      OAB    n/a    CAP    START
 IYZ      CAP    OAB    CAQ    .
 IYZ      CAA    CAP    HAA1   .
 IYZ      HAA3   CAA    .      .
 IYZ      HAA2   CAA    .      .
 IYZ      HAA1   CAA    .      .
 IYZ      CAQ    CAP    CAD    .
 IYZ      CAI    CAQ    HAI    .
 IYZ      HAI    CAI    .      .
 IYZ      CAD    CAQ    CAC    .
 IYZ      HAD    CAD    .      .
 IYZ      CAC    CAD    CAE    .
 IYZ      HAC    CAC    .      .
 IYZ      CAE    CAC    CAR    .
 IYZ      HAE    CAE    .      .
 IYZ      CAR    CAE    CAT    .
 IYZ      CAT    CAR    NAW    .
 IYZ      CAH    CAT    NAM    .
 IYZ      HAH    CAH    .      .
 IYZ      NAM    CAH    CAU    .
 IYZ      CAU    NAM    CAG    .
 IYZ      CAG    CAU    CAF    .
 IYZ      HAG    CAG    .      .
 IYZ      CAF    CAG    HAF    .
 IYZ      HAF    CAF    .      .
 IYZ      NAW    CAT    NAN    .
 IYZ      NAN    NAW    CAS    .
 IYZ      CAS    NAN    NAO    .
 IYZ      NAO    CAS    CAL    .
 IYZ      HAO    NAO    .      .
 IYZ      CAL    NAO    CAV    .
 IYZ      HAL1   CAL    .      .
 IYZ      HAL2   CAL    .      .
 IYZ      CAV    CAL    CAJ    .
 IYZ      HAV    CAV    .      .
 IYZ      CAK    CAV    HAK1   .
 IYZ      HAK2   CAK    .      .
 IYZ      HAK1   CAK    .      .
 IYZ      CAJ    CAV    HAJ1   .
 IYZ      HAJ2   CAJ    .      .
 IYZ      HAJ1   CAJ    .      END
 IYZ      CAJ    CAK    .    ADD
 IYZ      CAS    CAF    .    ADD
 IYZ      NAW    CAU    .    ADD
 IYZ      CAR    CAI    .    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
 IYZ      CAJ    CAK       single      1.524    0.020
 IYZ      CAJ    CAV       single      1.524    0.020
 IYZ      HAJ1   CAJ       single      1.092    0.020
 IYZ      HAJ2   CAJ       single      1.092    0.020
 IYZ      CAK    CAV       single      1.524    0.020
 IYZ      HAK1   CAK       single      1.092    0.020
 IYZ      HAK2   CAK       single      1.092    0.020
 IYZ      CAV    CAL       single      1.524    0.020
 IYZ      HAV    CAV       single      1.099    0.020
 IYZ      CAL    NAO       single      1.450    0.020
 IYZ      HAL1   CAL       single      1.092    0.020
 IYZ      HAL2   CAL       single      1.092    0.020
 IYZ      NAO    CAS       single      1.350    0.020
 IYZ      HAO    NAO       single      1.010    0.020
 IYZ      CAS    CAF       single      1.390    0.020
 IYZ      CAS    NAN       double      1.350    0.020
 IYZ      CAF    CAG       double      1.390    0.020
 IYZ      HAF    CAF       single      1.083    0.020
 IYZ      CAG    CAU       single      1.390    0.020
 IYZ      HAG    CAG       single      1.083    0.020
 IYZ      NAN    NAW       single      1.400    0.020
 IYZ      NAW    CAU       single      1.337    0.020
 IYZ      NAW    CAT       single      1.337    0.020
 IYZ      CAU    NAM       double      1.350    0.020
 IYZ      NAM    CAH       single      1.350    0.020
 IYZ      CAH    CAT       double      1.387    0.020
 IYZ      HAH    CAH       single      1.083    0.020
 IYZ      CAT    CAR       single      1.490    0.020
 IYZ      CAR    CAI       double      1.390    0.020
 IYZ      CAR    CAE       single      1.390    0.020
 IYZ      CAI    CAQ       single      1.390    0.020
 IYZ      HAI    CAI       single      1.083    0.020
 IYZ      CAE    CAC       double      1.390    0.020
 IYZ      HAE    CAE       single      1.083    0.020
 IYZ      CAC    CAD       single      1.390    0.020
 IYZ      HAC    CAC       single      1.083    0.020
 IYZ      CAD    CAQ       double      1.390    0.020
 IYZ      HAD    CAD       single      1.083    0.020
 IYZ      CAQ    CAP       single      1.500    0.020
 IYZ      CAA    CAP       single      1.500    0.020
 IYZ      CAP    OAB       double      1.220    0.020
 IYZ      HAA1   CAA       single      1.059    0.020
 IYZ      HAA2   CAA       single      1.059    0.020
 IYZ      HAA3   CAA       single      1.059    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
 IYZ      OAB    CAP    CAA     123.000    3.000
 IYZ      OAB    CAP    CAQ     120.500    3.000
 IYZ      CAA    CAP    CAQ     120.000    3.000
 IYZ      CAP    CAA    HAA3    109.470    3.000
 IYZ      CAP    CAA    HAA2    109.470    3.000
 IYZ      CAP    CAA    HAA1    109.470    3.000
 IYZ      HAA3   CAA    HAA2    109.470    3.000
 IYZ      HAA3   CAA    HAA1    109.470    3.000
 IYZ      HAA2   CAA    HAA1    109.470    3.000
 IYZ      CAP    CAQ    CAI     120.000    3.000
 IYZ      CAP    CAQ    CAD     120.000    3.000
 IYZ      CAI    CAQ    CAD     120.000    3.000
 IYZ      CAQ    CAI    HAI     120.000    3.000
 IYZ      CAQ    CAI    CAR     120.000    3.000
 IYZ      HAI    CAI    CAR     120.000    3.000
 IYZ      CAQ    CAD    HAD     120.000    3.000
 IYZ      CAQ    CAD    CAC     120.000    3.000
 IYZ      HAD    CAD    CAC     120.000    3.000
 IYZ      CAD    CAC    HAC     120.000    3.000
 IYZ      CAD    CAC    CAE     120.000    3.000
 IYZ      HAC    CAC    CAE     120.000    3.000
 IYZ      CAC    CAE    HAE     120.000    3.000
 IYZ      CAC    CAE    CAR     120.000    3.000
 IYZ      HAE    CAE    CAR     120.000    3.000
 IYZ      CAE    CAR    CAT     120.000    3.000
 IYZ      CAE    CAR    CAI     120.000    3.000
 IYZ      CAT    CAR    CAI     120.000    3.000
 IYZ      CAR    CAT    CAH     126.000    3.000
 IYZ      CAR    CAT    NAW     108.000    3.000
 IYZ      CAH    CAT    NAW     108.000    3.000
 IYZ      CAT    CAH    HAH     126.000    3.000
 IYZ      CAT    CAH    NAM     108.000    3.000
 IYZ      HAH    CAH    NAM     126.000    3.000
 IYZ      CAH    NAM    CAU     108.000    3.000
 IYZ      NAM    CAU    CAG     132.000    3.000
 IYZ      NAM    CAU    NAW     108.000    3.000
 IYZ      CAG    CAU    NAW     120.000    3.000
 IYZ      CAU    CAG    HAG     120.000    3.000
 IYZ      CAU    CAG    CAF     120.000    3.000
 IYZ      HAG    CAG    CAF     120.000    3.000
 IYZ      CAG    CAF    HAF     120.000    3.000
 IYZ      CAG    CAF    CAS     120.000    3.000
 IYZ      HAF    CAF    CAS     120.000    3.000
 IYZ      CAT    NAW    NAN     120.000    3.000
 IYZ      CAT    NAW    CAU     108.000    3.000
 IYZ      NAN    NAW    CAU     120.000    3.000
 IYZ      NAW    NAN    CAS     120.000    3.000
 IYZ      NAN    CAS    NAO     120.000    3.000
 IYZ      NAN    CAS    CAF     120.000    3.000
 IYZ      NAO    CAS    CAF     120.000    3.000
 IYZ      CAS    NAO    HAO     120.000    3.000
 IYZ      CAS    NAO    CAL     120.000    3.000
 IYZ      HAO    NAO    CAL     118.500    3.000
 IYZ      NAO    CAL    HAL1    109.470    3.000
 IYZ      NAO    CAL    HAL2    109.470    3.000
 IYZ      NAO    CAL    CAV     110.000    3.000
 IYZ      HAL1   CAL    HAL2    107.900    3.000
 IYZ      HAL1   CAL    CAV     109.470    3.000
 IYZ      HAL2   CAL    CAV     109.470    3.000
 IYZ      CAL    CAV    HAV     108.340    3.000
 IYZ      CAL    CAV    CAK     109.470    3.000
 IYZ      CAL    CAV    CAJ     109.470    3.000
 IYZ      HAV    CAV    CAK     108.340    3.000
 IYZ      HAV    CAV    CAJ     108.340    3.000
 IYZ      CAK    CAV    CAJ      60.000    3.000
 IYZ      CAV    CAK    HAK2    109.470    3.000
 IYZ      CAV    CAK    HAK1    109.470    3.000
 IYZ      CAV    CAK    CAJ      60.000    3.000
 IYZ      HAK2   CAK    HAK1    107.900    3.000
 IYZ      HAK2   CAK    CAJ     109.470    3.000
 IYZ      HAK1   CAK    CAJ     109.470    3.000
 IYZ      CAV    CAJ    HAJ2    109.470    3.000
 IYZ      CAV    CAJ    HAJ1    109.470    3.000
 IYZ      CAV    CAJ    CAK      60.000    3.000
 IYZ      HAJ2   CAJ    HAJ1    107.900    3.000
 IYZ      HAJ2   CAJ    CAK     109.470    3.000
 IYZ      HAJ1   CAJ    CAK     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
 IYZ      var_1    OAB    CAP    CAA    HAA1       0.030   20.000   1
 IYZ      var_2    OAB    CAP    CAQ    CAD      179.990   20.000   1
 IYZ      CONST_1  CAP    CAQ    CAI    CAR      180.000    0.000   0
 IYZ      CONST_2  CAP    CAQ    CAD    CAC      180.000    0.000   0
 IYZ      CONST_3  CAQ    CAD    CAC    CAE        0.000    0.000   0
 IYZ      CONST_4  CAD    CAC    CAE    CAR        0.000    0.000   0
 IYZ      CONST_5  CAC    CAE    CAR    CAT      180.000    0.000   0
 IYZ      CONST_6  CAE    CAR    CAI    CAQ        0.000    0.000   0
 IYZ      var_3    CAE    CAR    CAT    NAW      -40.021   20.000   1
 IYZ      CONST_7  CAR    CAT    CAH    NAM      180.000    0.000   0
 IYZ      CONST_8  CAT    CAH    NAM    CAU        0.000    0.000   0
 IYZ      CONST_9  CAH    NAM    CAU    CAG      180.000    0.000   0
 IYZ      CONST_10 NAM    CAU    CAG    CAF      180.000    0.000   0
 IYZ      CONST_11 CAU    CAG    CAF    CAS        0.000    0.000   0
 IYZ      CONST_12 CAR    CAT    NAW    NAN        0.000    0.000   0
 IYZ      CONST_13 CAT    NAW    CAU    NAM        0.000    0.000   0
 IYZ      CONST_14 CAT    NAW    NAN    CAS      180.000    0.000   0
 IYZ      CONST_15 NAW    NAN    CAS    NAO      180.000    0.000   0
 IYZ      CONST_16 NAN    CAS    CAF    CAG        0.000    0.000   0
 IYZ      var_4    NAN    CAS    NAO    CAL       -0.030   20.000   1
 IYZ      var_5    CAS    NAO    CAL    CAV     -179.959   20.000   3
 IYZ      var_6    NAO    CAL    CAV    CAJ      174.972   20.000   3
 IYZ      var_7    CAL    CAV    CAK    CAJ     -107.525   20.000   3
 IYZ      var_8    CAL    CAV    CAJ    CAK      107.481   20.000   3
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
 IYZ      chir_01  CAV    CAJ    CAK    CAL       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
 IYZ      plan-1    NAO       0.020
 IYZ      plan-1    CAL       0.020
 IYZ      plan-1    CAS       0.020
 IYZ      plan-1    HAO       0.020
 IYZ      plan-2    CAS       0.020
 IYZ      plan-2    NAO       0.020
 IYZ      plan-2    CAF       0.020
 IYZ      plan-2    NAN       0.020
 IYZ      plan-2    CAG       0.020
 IYZ      plan-2    HAF       0.020
 IYZ      plan-2    CAU       0.020
 IYZ      plan-2    HAG       0.020
 IYZ      plan-2    NAW       0.020
 IYZ      plan-2    CAT       0.020
 IYZ      plan-2    NAM       0.020
 IYZ      plan-2    CAH       0.020
 IYZ      plan-2    HAH       0.020
 IYZ      plan-2    CAR       0.020
 IYZ      plan-2    HAO       0.020
 IYZ      plan-3    CAR       0.020
 IYZ      plan-3    CAT       0.020
 IYZ      plan-3    CAI       0.020
 IYZ      plan-3    CAE       0.020
 IYZ      plan-3    CAC       0.020
 IYZ      plan-3    CAD       0.020
 IYZ      plan-3    CAQ       0.020
 IYZ      plan-3    HAI       0.020
 IYZ      plan-3    HAE       0.020
 IYZ      plan-3    HAC       0.020
 IYZ      plan-3    HAD       0.020
 IYZ      plan-3    CAP       0.020
 IYZ      plan-4    CAP       0.020
 IYZ      plan-4    CAQ       0.020
 IYZ      plan-4    CAA       0.020
 IYZ      plan-4    OAB       0.020
# ------------------------------------------------------
