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
ARZ      ARZ '(3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thia' non-polymer        40  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARZ
#
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
 ARZ           OAD    O    OS        0.000      0.000    0.000    0.000
 ARZ           SAV    S    ST        0.000     -0.594    1.180    0.523
 ARZ           OAC    O    OS        0.000     -0.302    2.481    0.031
 ARZ           NAA    N    NH2       0.000     -0.243    1.203    2.141
 ARZ           HNAB   H    H         0.000     -0.026    0.342    2.641
 ARZ           HNAA   H    H         0.000     -0.237    2.078    2.662
 ARZ           CAQ    C    CR5       0.000     -2.337    0.971    0.370
 ARZ           NAL    N    NRD5      0.000     -3.219    1.918    0.317
 ARZ           SAN    S    S2        0.000     -3.194   -0.567    0.262
 ARZ           CAP    C    CR5       0.000     -4.675    0.288    0.156
 ARZ           NAK    N    NRD5      0.000     -4.424    1.562    0.206
 ARZ           NAM    N    NH1       0.000     -5.936   -0.286    0.035
 ARZ           HNAM   H    H         0.000     -6.032   -1.291    0.005
 ARZ           CAO    C    C         0.000     -7.029    0.498   -0.040
 ARZ           OAB    O    O         0.000     -6.913    1.706   -0.002
 ARZ           CAU    C    CT        0.000     -8.395   -0.124   -0.170
 ARZ           CAH    C    CH2       0.000     -9.454    0.979   -0.235
 ARZ           HAH    H    H         0.000     -9.260    1.619   -1.098
 ARZ           HAHA   H    H         0.000     -9.412    1.577    0.678
 ARZ           CAR    C    CH1       0.000    -10.841    0.347   -0.368
 ARZ           HAR    H    H         0.000    -11.601    1.139   -0.415
 ARZ           CAJ    C    CH2       0.000     -8.453   -0.963   -1.449
 ARZ           HAJ    H    H         0.000     -7.697   -1.749   -1.403
 ARZ           HAJA   H    H         0.000     -8.259   -0.323   -2.313
 ARZ           CAT    C    CH1       0.000     -9.841   -1.594   -1.582
 ARZ           HAT    H    H         0.000     -9.884   -2.197   -2.500
 ARZ           CAG    C    CH2       0.000    -10.111   -2.490   -0.371
 ARZ           HAGA   H    H         0.000     -9.355   -3.277   -0.326
 ARZ           HAG    H    H         0.000    -11.100   -2.942   -0.466
 ARZ           CAF    C    CH2       0.000    -10.899   -0.491   -1.646
 ARZ           HAFA   H    H         0.000    -11.889   -0.943   -1.742
 ARZ           HAF    H    H         0.000    -10.706    0.147   -2.510
 ARZ           CAI    C    CH2       0.000     -8.666   -1.020    1.040
 ARZ           HAI    H    H         0.000     -8.624   -0.421    1.952
 ARZ           HAIA   H    H         0.000     -7.909   -1.806    1.087
 ARZ           CAS    C    CH1       0.000    -10.053   -1.652    0.907
 ARZ           HAS    H    H         0.000    -10.247   -2.296    1.776
 ARZ           CAE    C    CH2       0.000    -11.112   -0.548    0.843
 ARZ           HAEA   H    H         0.000    -11.070    0.050    1.755
 ARZ           HAE    H    H         0.000    -12.102   -0.999    0.749
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
 ARZ      OAD    n/a    SAV    START
 ARZ      SAV    OAD    CAQ    .
 ARZ      OAC    SAV    .      .
 ARZ      NAA    SAV    HNAA   .
 ARZ      HNAB   NAA    .      .
 ARZ      HNAA   NAA    .      .
 ARZ      CAQ    SAV    SAN    .
 ARZ      NAL    CAQ    .      .
 ARZ      SAN    CAQ    CAP    .
 ARZ      CAP    SAN    NAM    .
 ARZ      NAK    CAP    .      .
 ARZ      NAM    CAP    CAO    .
 ARZ      HNAM   NAM    .      .
 ARZ      CAO    NAM    CAU    .
 ARZ      OAB    CAO    .      .
 ARZ      CAU    CAO    CAI    .
 ARZ      CAH    CAU    CAR    .
 ARZ      HAH    CAH    .      .
 ARZ      HAHA   CAH    .      .
 ARZ      CAR    CAH    HAR    .
 ARZ      HAR    CAR    .      .
 ARZ      CAJ    CAU    CAT    .
 ARZ      HAJ    CAJ    .      .
 ARZ      HAJA   CAJ    .      .
 ARZ      CAT    CAJ    CAF    .
 ARZ      HAT    CAT    .      .
 ARZ      CAG    CAT    HAG    .
 ARZ      HAGA   CAG    .      .
 ARZ      HAG    CAG    .      .
 ARZ      CAF    CAT    HAF    .
 ARZ      HAFA   CAF    .      .
 ARZ      HAF    CAF    .      .
 ARZ      CAI    CAU    CAS    .
 ARZ      HAI    CAI    .      .
 ARZ      HAIA   CAI    .      .
 ARZ      CAS    CAI    CAE    .
 ARZ      HAS    CAS    .      .
 ARZ      CAE    CAS    HAE    .
 ARZ      HAEA   CAE    .      .
 ARZ      HAE    CAE    .      END
 ARZ      CAE    CAR    .    ADD
 ARZ      CAF    CAR    .    ADD
 ARZ      CAG    CAS    .    ADD
 ARZ      NAK    NAL    .    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
 ARZ      NAA    SAV       single      1.600    0.020
 ARZ      HNAA   NAA       single      1.010    0.020
 ARZ      HNAB   NAA       single      1.010    0.020
 ARZ      OAB    CAO       double      1.220    0.020
 ARZ      OAC    SAV       double      1.436    0.020
 ARZ      SAV    OAD       double      1.436    0.020
 ARZ      CAE    CAR       single      1.524    0.020
 ARZ      CAE    CAS       single      1.524    0.020
 ARZ      HAE    CAE       single      1.092    0.020
 ARZ      HAEA   CAE       single      1.092    0.020
 ARZ      CAF    CAR       single      1.524    0.020
 ARZ      CAF    CAT       single      1.524    0.020
 ARZ      HAF    CAF       single      1.092    0.020
 ARZ      HAFA   CAF       single      1.092    0.020
 ARZ      CAG    CAT       single      1.524    0.020
 ARZ      CAG    CAS       single      1.524    0.020
 ARZ      HAG    CAG       single      1.092    0.020
 ARZ      HAGA   CAG       single      1.092    0.020
 ARZ      CAR    CAH       single      1.524    0.020
 ARZ      CAH    CAU       single      1.524    0.020
 ARZ      HAH    CAH       single      1.092    0.020
 ARZ      HAHA   CAH       single      1.092    0.020
 ARZ      CAS    CAI       single      1.524    0.020
 ARZ      CAI    CAU       single      1.524    0.020
 ARZ      HAI    CAI       single      1.092    0.020
 ARZ      HAIA   CAI       single      1.092    0.020
 ARZ      CAT    CAJ       single      1.524    0.020
 ARZ      CAJ    CAU       single      1.524    0.020
 ARZ      HAJ    CAJ       single      1.092    0.020
 ARZ      HAJA   CAJ       single      1.092    0.020
 ARZ      NAK    CAP       double      1.350    0.020
 ARZ      NAK    NAL       single      1.404    0.020
 ARZ      NAL    CAQ       double      1.350    0.020
 ARZ      CAO    NAM       single      1.330    0.020
 ARZ      NAM    CAP       single      1.350    0.020
 ARZ      HNAM   NAM       single      1.010    0.020
 ARZ      CAP    SAN       single      1.745    0.020
 ARZ      SAN    CAQ       single      1.745    0.020
 ARZ      CAU    CAO       single      1.507    0.020
 ARZ      CAQ    SAV       single      1.645    0.020
 ARZ      HAR    CAR       single      1.099    0.020
 ARZ      HAS    CAS       single      1.099    0.020
 ARZ      HAT    CAT       single      1.099    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
 ARZ      OAD    SAV    OAC     109.500    3.000
 ARZ      OAD    SAV    NAA     109.500    3.000
 ARZ      OAD    SAV    CAQ     109.500    3.000
 ARZ      OAC    SAV    NAA     109.500    3.000
 ARZ      OAC    SAV    CAQ     109.500    3.000
 ARZ      NAA    SAV    CAQ     109.500    3.000
 ARZ      SAV    NAA    HNAB    120.000    3.000
 ARZ      SAV    NAA    HNAA    120.000    3.000
 ARZ      HNAB   NAA    HNAA    120.000    3.000
 ARZ      SAV    CAQ    NAL     108.000    3.000
 ARZ      SAV    CAQ    SAN     108.000    3.000
 ARZ      NAL    CAQ    SAN     108.000    3.000
 ARZ      CAQ    NAL    NAK     108.000    3.000
 ARZ      CAQ    SAN    CAP      89.326    3.000
 ARZ      SAN    CAP    NAK     108.000    3.000
 ARZ      SAN    CAP    NAM     108.000    3.000
 ARZ      NAK    CAP    NAM     108.000    3.000
 ARZ      CAP    NAK    NAL     108.000    3.000
 ARZ      CAP    NAM    HNAM    120.000    3.000
 ARZ      CAP    NAM    CAO     120.000    3.000
 ARZ      HNAM   NAM    CAO     120.000    3.000
 ARZ      NAM    CAO    OAB     123.000    3.000
 ARZ      NAM    CAO    CAU     116.500    3.000
 ARZ      OAB    CAO    CAU     120.500    3.000
 ARZ      CAO    CAU    CAH     109.470    3.000
 ARZ      CAO    CAU    CAJ     109.470    3.000
 ARZ      CAO    CAU    CAI     109.470    3.000
 ARZ      CAH    CAU    CAJ     111.000    3.000
 ARZ      CAH    CAU    CAI     111.000    3.000
 ARZ      CAJ    CAU    CAI     111.000    3.000
 ARZ      CAU    CAH    HAH     109.470    3.000
 ARZ      CAU    CAH    HAHA    109.470    3.000
 ARZ      CAU    CAH    CAR     111.000    3.000
 ARZ      HAH    CAH    HAHA    107.900    3.000
 ARZ      HAH    CAH    CAR     109.470    3.000
 ARZ      HAHA   CAH    CAR     109.470    3.000
 ARZ      CAH    CAR    HAR     108.340    3.000
 ARZ      CAH    CAR    CAE     109.470    3.000
 ARZ      CAH    CAR    CAF     109.470    3.000
 ARZ      CAE    CAR    CAF     109.470    3.000
 ARZ      HAR    CAR    CAE     108.340    3.000
 ARZ      HAR    CAR    CAF     108.340    3.000
 ARZ      CAU    CAJ    HAJ     109.470    3.000
 ARZ      CAU    CAJ    HAJA    109.470    3.000
 ARZ      CAU    CAJ    CAT     111.000    3.000
 ARZ      HAJ    CAJ    HAJA    107.900    3.000
 ARZ      HAJ    CAJ    CAT     109.470    3.000
 ARZ      HAJA   CAJ    CAT     109.470    3.000
 ARZ      CAJ    CAT    HAT     108.340    3.000
 ARZ      CAJ    CAT    CAG     109.470    3.000
 ARZ      CAJ    CAT    CAF     109.470    3.000
 ARZ      HAT    CAT    CAG     108.340    3.000
 ARZ      HAT    CAT    CAF     108.340    3.000
 ARZ      CAG    CAT    CAF     109.470    3.000
 ARZ      CAT    CAG    HAGA    109.470    3.000
 ARZ      CAT    CAG    HAG     109.470    3.000
 ARZ      CAT    CAG    CAS     111.000    3.000
 ARZ      HAGA   CAG    HAG     107.900    3.000
 ARZ      HAGA   CAG    CAS     109.470    3.000
 ARZ      HAG    CAG    CAS     109.470    3.000
 ARZ      CAT    CAF    HAFA    109.470    3.000
 ARZ      CAT    CAF    HAF     109.470    3.000
 ARZ      CAT    CAF    CAR     111.000    3.000
 ARZ      HAFA   CAF    HAF     107.900    3.000
 ARZ      HAFA   CAF    CAR     109.470    3.000
 ARZ      HAF    CAF    CAR     109.470    3.000
 ARZ      CAU    CAI    HAI     109.470    3.000
 ARZ      CAU    CAI    HAIA    109.470    3.000
 ARZ      CAU    CAI    CAS     111.000    3.000
 ARZ      HAI    CAI    HAIA    107.900    3.000
 ARZ      HAI    CAI    CAS     109.470    3.000
 ARZ      HAIA   CAI    CAS     109.470    3.000
 ARZ      CAI    CAS    HAS     108.340    3.000
 ARZ      CAI    CAS    CAE     109.470    3.000
 ARZ      CAI    CAS    CAG     109.470    3.000
 ARZ      HAS    CAS    CAE     108.340    3.000
 ARZ      HAS    CAS    CAG     108.340    3.000
 ARZ      CAE    CAS    CAG     109.470    3.000
 ARZ      CAS    CAE    HAEA    109.470    3.000
 ARZ      CAS    CAE    HAE     109.470    3.000
 ARZ      CAS    CAE    CAR     111.000    3.000
 ARZ      HAEA   CAE    HAE     107.900    3.000
 ARZ      HAEA   CAE    CAR     109.470    3.000
 ARZ      HAE    CAE    CAR     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
 ARZ      var_1    OAD    SAV    NAA    HNAA     156.423   20.000   1
 ARZ      var_2    OAD    SAV    CAQ    SAN       23.576   20.000   1
 ARZ      CONST_1  SAV    CAQ    NAL    NAK      180.000    0.000   0
 ARZ      CONST_2  SAV    CAQ    SAN    CAP      180.000    0.000   0
 ARZ      CONST_3  CAQ    SAN    CAP    NAM      180.000    0.000   0
 ARZ      CONST_4  SAN    CAP    NAK    NAL        0.000    0.000   0
 ARZ      CONST_5  CAP    NAK    NAL    CAQ        0.000    0.000   0
 ARZ      var_3    SAN    CAP    NAM    CAO     -179.975   20.000   1
 ARZ      CONST_6  CAP    NAM    CAO    CAU      180.000    0.000   0
 ARZ      var_4    NAM    CAO    CAU    CAI       59.953   20.000   1
 ARZ      var_5    CAO    CAU    CAH    CAR      179.953   20.000   1
 ARZ      var_6    CAU    CAH    CAR    CAE       60.079   20.000   3
 ARZ      var_7    CAO    CAU    CAJ    CAT     -179.985   20.000   1
 ARZ      var_8    CAU    CAJ    CAT    CAF       59.972   20.000   3
 ARZ      var_9    CAJ    CAT    CAG    CAS       60.000   20.000   3
 ARZ      var_10   CAT    CAG    CAS    CAI      -60.000   20.000   3
 ARZ      var_11   CAJ    CAT    CAF    CAR      -60.000   20.000   3
 ARZ      var_12   CAT    CAF    CAR    CAH       60.000   20.000   3
 ARZ      var_13   CAO    CAU    CAI    CAS     -179.946   20.000   1
 ARZ      var_14   CAU    CAI    CAS    CAE      -60.045   20.000   3
 ARZ      var_15   CAI    CAS    CAE    CAR       60.000   20.000   3
 ARZ      var_16   CAS    CAE    CAR    CAH      -60.000   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
 ARZ      chir_01  CAR    CAE    CAF    CAH       positiv
 ARZ      chir_02  CAS    CAE    CAG    CAI       negativ
 ARZ      chir_03  CAT    CAF    CAG    CAJ       positiv
 ARZ      chir_04  CAU    CAH    CAI    CAJ       negativ
 ARZ      chir_05  SAV    NAA    OAC    OAD       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
 ARZ      plan-1    NAA       0.020
 ARZ      plan-1    SAV       0.020
 ARZ      plan-1    HNAA      0.020
 ARZ      plan-1    HNAB      0.020
 ARZ      plan-2    NAK       0.020
 ARZ      plan-2    NAL       0.020
 ARZ      plan-2    CAP       0.020
 ARZ      plan-2    SAN       0.020
 ARZ      plan-2    CAQ       0.020
 ARZ      plan-2    NAM       0.020
 ARZ      plan-2    SAV       0.020
 ARZ      plan-2    HNAM      0.020
 ARZ      plan-3    NAM       0.020
 ARZ      plan-3    CAO       0.020
 ARZ      plan-3    CAP       0.020
 ARZ      plan-3    HNAM      0.020
 ARZ      plan-4    CAO       0.020
 ARZ      plan-4    OAB       0.020
 ARZ      plan-4    NAM       0.020
 ARZ      plan-4    CAU       0.020
 ARZ      plan-4    HNAM      0.020
# ------------------------------------------------------
