File: S22.cif

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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
S22      S22 '1-(4-(4-(2-(isopropylsulfonyl)phenyl' non-polymer        71  38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_S22
#
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
 S22           OBI    O    OS        0.000      0.000    0.000    0.000
 S22           SBG    S    ST        0.000     -1.374   -0.174   -0.318
 S22           OBH    O    OS        0.000     -1.884    0.196   -1.591
 S22           CBJ    C    CH1       0.000     -1.924   -1.844    0.128
 S22           HBJ    H    H         0.000     -3.001   -1.940   -0.069
 S22           CBK    C    CH3       0.000     -1.653   -2.092    1.612
 S22           HBKB   H    H         0.000     -1.974   -3.067    1.873
 S22           HBKA   H    H         0.000     -0.615   -2.000    1.803
 S22           HBK    H    H         0.000     -2.181   -1.380    2.192
 S22           CBL    C    CH3       0.000     -1.160   -2.873   -0.709
 S22           HBLB   H    H         0.000     -1.480   -3.849   -0.451
 S22           HBLA   H    H         0.000     -1.346   -2.702   -1.738
 S22           HBL    H    H         0.000     -0.121   -2.782   -0.520
 S22           CBB    C    CR6       0.000     -2.218    0.883    0.812
 S22           CBC    C    CR16      0.000     -1.503    1.618    1.736
 S22           HBC    H    H         0.000     -0.423    1.549    1.763
 S22           CBD    C    CR16      0.000     -2.164    2.444    2.627
 S22           HBD    H    H         0.000     -1.601    3.016    3.353
 S22           CBE    C    CR16      0.000     -3.544    2.539    2.592
 S22           HBE    H    H         0.000     -4.059    3.185    3.291
 S22           CBF    C    CR16      0.000     -4.265    1.811    1.666
 S22           HBF    H    H         0.000     -5.345    1.887    1.638
 S22           CBA    C    CR6       0.000     -3.603    0.981    0.770
 S22           NAZ    N    NH1       0.000     -4.330    0.243   -0.169
 S22           HNAZ   H    H         0.000     -3.857   -0.425   -0.761
 S22           CAC    C    CR6       0.000     -5.703    0.428   -0.287
 S22           CAB    C    CR16      0.000     -6.596   -0.541    0.150
 S22           HAB    H    H         0.000     -6.232   -1.460    0.592
 S22           CAD    C    CR56      0.000     -6.229    1.603   -0.853
 S22           CAG    C    CR15      0.000     -5.636    2.818   -1.416
 S22           HAG    H    H         0.000     -4.579    3.043   -1.496
 S22           CAH    C    CR15      0.000     -6.652    3.599   -1.813
 S22           HAH    H    H         0.000     -6.545    4.573   -2.274
 S22           NAI    N    NR15      0.000     -7.846    2.977   -1.549
 S22           HNAI   H    H         0.000     -8.784    3.372   -1.762
 S22           CAE    C    CR56      0.000     -7.620    1.756   -0.963
 S22           NAF    N    NRD6      0.000     -8.430    0.796   -0.527
 S22           CAA    C    CR6       0.000     -7.963   -0.318    0.014
 S22           NAJ    N    NH1       0.000     -8.857   -1.288    0.451
 S22           HNAJ   H    H         0.000     -8.518   -2.098    0.951
 S22           CAK    C    CR6       0.000    -10.229   -1.143    0.199
 S22           CAP    C    CR6       0.000    -10.983   -2.241   -0.207
 S22           OAQ    O    O2        0.000    -10.390   -3.455   -0.361
 S22           CAR    C    CH3       0.000    -11.225   -4.536   -0.781
 S22           HARB   H    H         0.000    -11.652   -4.306   -1.723
 S22           HARA   H    H         0.000    -10.646   -5.419   -0.863
 S22           HAR    H    H         0.000    -11.996   -4.684   -0.070
 S22           CAO    C    CR16      0.000    -12.338   -2.094   -0.455
 S22           HAO    H    H         0.000    -12.926   -2.947   -0.771
 S22           CAL    C    CR16      0.000    -10.834    0.097    0.349
 S22           HAL    H    H         0.000    -10.246    0.952    0.660
 S22           CAM    C    CR16      0.000    -12.186    0.241    0.101
 S22           HAM    H    H         0.000    -12.657    1.210    0.218
 S22           CAN    C    CR6       0.000    -12.941   -0.854   -0.299
 S22           NAS    N    NT        0.000    -14.310   -0.705   -0.549
 S22           CAT    C    CH2       0.000    -14.739    0.681   -0.322
 S22           HATA   H    H         0.000    -14.114    1.356   -0.911
 S22           HAT    H    H         0.000    -14.636    0.924    0.738
 S22           CAX    C    CH2       0.000    -15.098   -1.644    0.260
 S22           HAX    H    H         0.000    -14.994   -1.388    1.317
 S22           HAXA   H    H         0.000    -14.735   -2.660    0.095
 S22           CAW    C    CH2       0.000    -16.571   -1.555   -0.143
 S22           HAW    H    H         0.000    -17.159   -2.242    0.468
 S22           HAWA   H    H         0.000    -16.678   -1.824   -1.196
 S22           CAV    C    CH1       0.000    -17.070   -0.123    0.072
 S22           HAV    H    H         0.000    -17.000    0.134    1.138
 S22           OAY    O    OH1       0.000    -18.429   -0.020   -0.357
 S22           HOAY   H    H         0.000    -18.976   -0.628    0.159
 S22           CAU    C    CH2       0.000    -16.201    0.839   -0.744
 S22           HAUA   H    H         0.000    -16.525    1.866   -0.563
 S22           HAU    H    H         0.000    -16.302    0.609   -1.807
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
 S22      OBI    n/a    SBG    START
 S22      SBG    OBI    CBB    .
 S22      OBH    SBG    .      .
 S22      CBJ    SBG    CBL    .
 S22      HBJ    CBJ    .      .
 S22      CBK    CBJ    HBK    .
 S22      HBKB   CBK    .      .
 S22      HBKA   CBK    .      .
 S22      HBK    CBK    .      .
 S22      CBL    CBJ    HBL    .
 S22      HBLB   CBL    .      .
 S22      HBLA   CBL    .      .
 S22      HBL    CBL    .      .
 S22      CBB    SBG    CBA    .
 S22      CBC    CBB    CBD    .
 S22      HBC    CBC    .      .
 S22      CBD    CBC    CBE    .
 S22      HBD    CBD    .      .
 S22      CBE    CBD    CBF    .
 S22      HBE    CBE    .      .
 S22      CBF    CBE    HBF    .
 S22      HBF    CBF    .      .
 S22      CBA    CBB    NAZ    .
 S22      NAZ    CBA    CAC    .
 S22      HNAZ   NAZ    .      .
 S22      CAC    NAZ    CAD    .
 S22      CAB    CAC    HAB    .
 S22      HAB    CAB    .      .
 S22      CAD    CAC    CAE    .
 S22      CAG    CAD    CAH    .
 S22      HAG    CAG    .      .
 S22      CAH    CAG    NAI    .
 S22      HAH    CAH    .      .
 S22      NAI    CAH    HNAI   .
 S22      HNAI   NAI    .      .
 S22      CAE    CAD    NAF    .
 S22      NAF    CAE    CAA    .
 S22      CAA    NAF    NAJ    .
 S22      NAJ    CAA    CAK    .
 S22      HNAJ   NAJ    .      .
 S22      CAK    NAJ    CAL    .
 S22      CAP    CAK    CAO    .
 S22      OAQ    CAP    CAR    .
 S22      CAR    OAQ    HAR    .
 S22      HARB   CAR    .      .
 S22      HARA   CAR    .      .
 S22      HAR    CAR    .      .
 S22      CAO    CAP    HAO    .
 S22      HAO    CAO    .      .
 S22      CAL    CAK    CAM    .
 S22      HAL    CAL    .      .
 S22      CAM    CAL    CAN    .
 S22      HAM    CAM    .      .
 S22      CAN    CAM    NAS    .
 S22      NAS    CAN    CAX    .
 S22      CAT    NAS    HAT    .
 S22      HATA   CAT    .      .
 S22      HAT    CAT    .      .
 S22      CAX    NAS    CAW    .
 S22      HAX    CAX    .      .
 S22      HAXA   CAX    .      .
 S22      CAW    CAX    CAV    .
 S22      HAW    CAW    .      .
 S22      HAWA   CAW    .      .
 S22      CAV    CAW    CAU    .
 S22      HAV    CAV    .      .
 S22      OAY    CAV    HOAY   .
 S22      HOAY   OAY    .      .
 S22      CAU    CAV    HAU    .
 S22      HAUA   CAU    .      .
 S22      HAU    CAU    .      END
 S22      CAT    CAU    .    ADD
 S22      CAN    CAO    .    ADD
 S22      CAA    CAB    .    ADD
 S22      CAE    NAI    .    ADD
 S22      CBA    CBF    .    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
 S22      CAT    CAU       single      1.524    0.020
 S22      CAT    NAS       single      1.469    0.020
 S22      CAU    CAV       single      1.524    0.020
 S22      OAY    CAV       single      1.432    0.020
 S22      CAV    CAW       single      1.524    0.020
 S22      CAW    CAX       single      1.524    0.020
 S22      CAX    NAS       single      1.469    0.020
 S22      NAS    CAN       single      1.405    0.020
 S22      CAN    CAO       double      1.390    0.020
 S22      CAN    CAM       single      1.390    0.020
 S22      CAO    CAP       single      1.390    0.020
 S22      OAQ    CAP       single      1.370    0.020
 S22      CAP    CAK       double      1.487    0.020
 S22      CAR    OAQ       single      1.426    0.020
 S22      CAM    CAL       double      1.390    0.020
 S22      CAL    CAK       single      1.390    0.020
 S22      CAK    NAJ       single      1.350    0.020
 S22      NAJ    CAA       single      1.350    0.020
 S22      CAA    CAB       double      1.390    0.020
 S22      CAA    NAF       single      1.350    0.020
 S22      CAB    CAC       single      1.390    0.020
 S22      NAF    CAE       double      1.355    0.020
 S22      CAE    NAI       single      1.340    0.020
 S22      CAE    CAD       single      1.490    0.020
 S22      NAI    CAH       single      1.350    0.020
 S22      CAH    CAG       double      1.380    0.020
 S22      CAG    CAD       single      1.440    0.020
 S22      CAD    CAC       double      1.490    0.020
 S22      CAC    NAZ       single      1.350    0.020
 S22      NAZ    CBA       single      1.350    0.020
 S22      CBA    CBF       double      1.390    0.020
 S22      CBA    CBB       single      1.487    0.020
 S22      CBF    CBE       single      1.390    0.020
 S22      CBE    CBD       double      1.390    0.020
 S22      CBD    CBC       single      1.390    0.020
 S22      CBC    CBB       double      1.390    0.020
 S22      CBB    SBG       single      1.595    0.020
 S22      OBH    SBG       double      1.436    0.020
 S22      SBG    OBI       double      1.436    0.020
 S22      CBJ    SBG       single      1.665    0.020
 S22      CBL    CBJ       single      1.524    0.020
 S22      CBK    CBJ       single      1.524    0.020
 S22      HAT    CAT       single      1.092    0.020
 S22      HATA   CAT       single      1.092    0.020
 S22      HAU    CAU       single      1.092    0.020
 S22      HAUA   CAU       single      1.092    0.020
 S22      HAV    CAV       single      1.099    0.020
 S22      HOAY   OAY       single      0.967    0.020
 S22      HAW    CAW       single      1.092    0.020
 S22      HAWA   CAW       single      1.092    0.020
 S22      HAX    CAX       single      1.092    0.020
 S22      HAXA   CAX       single      1.092    0.020
 S22      HAO    CAO       single      1.083    0.020
 S22      HAR    CAR       single      1.059    0.020
 S22      HARA   CAR       single      1.059    0.020
 S22      HARB   CAR       single      1.059    0.020
 S22      HAM    CAM       single      1.083    0.020
 S22      HAL    CAL       single      1.083    0.020
 S22      HNAJ   NAJ       single      1.010    0.020
 S22      HAB    CAB       single      1.083    0.020
 S22      HNAI   NAI       single      1.040    0.020
 S22      HAH    CAH       single      1.083    0.020
 S22      HAG    CAG       single      1.083    0.020
 S22      HNAZ   NAZ       single      1.010    0.020
 S22      HBF    CBF       single      1.083    0.020
 S22      HBE    CBE       single      1.083    0.020
 S22      HBD    CBD       single      1.083    0.020
 S22      HBC    CBC       single      1.083    0.020
 S22      HBJ    CBJ       single      1.099    0.020
 S22      HBL    CBL       single      1.059    0.020
 S22      HBLA   CBL       single      1.059    0.020
 S22      HBLB   CBL       single      1.059    0.020
 S22      HBK    CBK       single      1.059    0.020
 S22      HBKA   CBK       single      1.059    0.020
 S22      HBKB   CBK       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
 S22      OBI    SBG    OBH     109.500    3.000
 S22      OBI    SBG    CBJ     109.500    3.000
 S22      OBI    SBG    CBB     109.500    3.000
 S22      OBH    SBG    CBJ     109.500    3.000
 S22      OBH    SBG    CBB     109.500    3.000
 S22      CBJ    SBG    CBB     109.500    3.000
 S22      SBG    CBJ    HBJ     109.500    3.000
 S22      SBG    CBJ    CBK     109.500    3.000
 S22      SBG    CBJ    CBL     109.500    3.000
 S22      HBJ    CBJ    CBK     108.340    3.000
 S22      HBJ    CBJ    CBL     108.340    3.000
 S22      CBK    CBJ    CBL     111.000    3.000
 S22      CBJ    CBK    HBKB    109.470    3.000
 S22      CBJ    CBK    HBKA    109.470    3.000
 S22      CBJ    CBK    HBK     109.470    3.000
 S22      HBKB   CBK    HBKA    109.470    3.000
 S22      HBKB   CBK    HBK     109.470    3.000
 S22      HBKA   CBK    HBK     109.470    3.000
 S22      CBJ    CBL    HBLB    109.470    3.000
 S22      CBJ    CBL    HBLA    109.470    3.000
 S22      CBJ    CBL    HBL     109.470    3.000
 S22      HBLB   CBL    HBLA    109.470    3.000
 S22      HBLB   CBL    HBL     109.470    3.000
 S22      HBLA   CBL    HBL     109.470    3.000
 S22      SBG    CBB    CBC     120.000    3.000
 S22      SBG    CBB    CBA     120.000    3.000
 S22      CBC    CBB    CBA     120.000    3.000
 S22      CBB    CBC    HBC     120.000    3.000
 S22      CBB    CBC    CBD     120.000    3.000
 S22      HBC    CBC    CBD     120.000    3.000
 S22      CBC    CBD    HBD     120.000    3.000
 S22      CBC    CBD    CBE     120.000    3.000
 S22      HBD    CBD    CBE     120.000    3.000
 S22      CBD    CBE    HBE     120.000    3.000
 S22      CBD    CBE    CBF     120.000    3.000
 S22      HBE    CBE    CBF     120.000    3.000
 S22      CBE    CBF    HBF     120.000    3.000
 S22      CBE    CBF    CBA     120.000    3.000
 S22      HBF    CBF    CBA     120.000    3.000
 S22      CBB    CBA    NAZ     120.000    3.000
 S22      CBB    CBA    CBF     120.000    3.000
 S22      NAZ    CBA    CBF     120.000    3.000
 S22      CBA    NAZ    HNAZ    120.000    3.000
 S22      CBA    NAZ    CAC     120.000    3.000
 S22      HNAZ   NAZ    CAC     120.000    3.000
 S22      NAZ    CAC    CAB     120.000    3.000
 S22      NAZ    CAC    CAD     120.000    3.000
 S22      CAB    CAC    CAD     120.000    3.000
 S22      CAC    CAB    HAB     120.000    3.000
 S22      CAC    CAB    CAA     120.000    3.000
 S22      HAB    CAB    CAA     120.000    3.000
 S22      CAC    CAD    CAG     132.000    3.000
 S22      CAC    CAD    CAE     120.000    3.000
 S22      CAG    CAD    CAE     120.000    3.000
 S22      CAD    CAG    HAG     108.000    3.000
 S22      CAD    CAG    CAH     108.000    3.000
 S22      HAG    CAG    CAH     126.000    3.000
 S22      CAG    CAH    HAH     126.000    3.000
 S22      CAG    CAH    NAI     108.000    3.000
 S22      HAH    CAH    NAI     126.000    3.000
 S22      CAH    NAI    HNAI    126.000    3.000
 S22      CAH    NAI    CAE     108.000    3.000
 S22      HNAI   NAI    CAE     126.000    3.000
 S22      CAD    CAE    NAF     120.000    3.000
 S22      CAD    CAE    NAI     108.000    3.000
 S22      NAF    CAE    NAI     132.000    3.000
 S22      CAE    NAF    CAA     120.000    3.000
 S22      NAF    CAA    NAJ     120.000    3.000
 S22      NAF    CAA    CAB     120.000    3.000
 S22      NAJ    CAA    CAB     120.000    3.000
 S22      CAA    NAJ    HNAJ    120.000    3.000
 S22      CAA    NAJ    CAK     120.000    3.000
 S22      HNAJ   NAJ    CAK     120.000    3.000
 S22      NAJ    CAK    CAP     120.000    3.000
 S22      NAJ    CAK    CAL     120.000    3.000
 S22      CAP    CAK    CAL     120.000    3.000
 S22      CAK    CAP    OAQ     120.000    3.000
 S22      CAK    CAP    CAO     120.000    3.000
 S22      OAQ    CAP    CAO     120.000    3.000
 S22      CAP    OAQ    CAR     120.000    3.000
 S22      OAQ    CAR    HARB    109.470    3.000
 S22      OAQ    CAR    HARA    109.470    3.000
 S22      OAQ    CAR    HAR     109.470    3.000
 S22      HARB   CAR    HARA    109.470    3.000
 S22      HARB   CAR    HAR     109.470    3.000
 S22      HARA   CAR    HAR     109.470    3.000
 S22      CAP    CAO    HAO     120.000    3.000
 S22      CAP    CAO    CAN     120.000    3.000
 S22      HAO    CAO    CAN     120.000    3.000
 S22      CAK    CAL    HAL     120.000    3.000
 S22      CAK    CAL    CAM     120.000    3.000
 S22      HAL    CAL    CAM     120.000    3.000
 S22      CAL    CAM    HAM     120.000    3.000
 S22      CAL    CAM    CAN     120.000    3.000
 S22      HAM    CAM    CAN     120.000    3.000
 S22      CAM    CAN    NAS     120.000    3.000
 S22      CAM    CAN    CAO     120.000    3.000
 S22      NAS    CAN    CAO     120.000    3.000
 S22      CAN    NAS    CAT     109.500    3.000
 S22      CAN    NAS    CAX     109.500    3.000
 S22      CAT    NAS    CAX     109.470    3.000
 S22      NAS    CAT    HATA    109.470    3.000
 S22      NAS    CAT    HAT     109.470    3.000
 S22      NAS    CAT    CAU     109.470    3.000
 S22      HATA   CAT    HAT     107.900    3.000
 S22      HATA   CAT    CAU     109.470    3.000
 S22      HAT    CAT    CAU     109.470    3.000
 S22      NAS    CAX    HAX     109.470    3.000
 S22      NAS    CAX    HAXA    109.470    3.000
 S22      NAS    CAX    CAW     109.470    3.000
 S22      HAX    CAX    HAXA    107.900    3.000
 S22      HAX    CAX    CAW     109.470    3.000
 S22      HAXA   CAX    CAW     109.470    3.000
 S22      CAX    CAW    HAW     109.470    3.000
 S22      CAX    CAW    HAWA    109.470    3.000
 S22      CAX    CAW    CAV     111.000    3.000
 S22      HAW    CAW    HAWA    107.900    3.000
 S22      HAW    CAW    CAV     109.470    3.000
 S22      HAWA   CAW    CAV     109.470    3.000
 S22      CAW    CAV    HAV     108.340    3.000
 S22      CAW    CAV    OAY     109.470    3.000
 S22      CAW    CAV    CAU     109.470    3.000
 S22      HAV    CAV    OAY     109.470    3.000
 S22      HAV    CAV    CAU     108.340    3.000
 S22      OAY    CAV    CAU     109.470    3.000
 S22      CAV    OAY    HOAY    109.470    3.000
 S22      CAV    CAU    HAUA    109.470    3.000
 S22      CAV    CAU    HAU     109.470    3.000
 S22      CAV    CAU    CAT     111.000    3.000
 S22      HAUA   CAU    HAU     107.900    3.000
 S22      HAUA   CAU    CAT     109.470    3.000
 S22      HAU    CAU    CAT     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
 S22      var_1    OBI    SBG    CBJ    CBL      -63.438   20.000   1
 S22      var_2    SBG    CBJ    CBK    HBK       60.000   20.000   3
 S22      var_3    SBG    CBJ    CBL    HBL       60.054   20.000   3
 S22      var_4    OBI    SBG    CBB    CBA      178.965   20.000   1
 S22      CONST_1  SBG    CBB    CBC    CBD      180.000    0.000   0
 S22      CONST_2  CBB    CBC    CBD    CBE        0.000    0.000   0
 S22      CONST_3  CBC    CBD    CBE    CBF        0.000    0.000   0
 S22      CONST_4  CBD    CBE    CBF    CBA        0.000    0.000   0
 S22      CONST_5  SBG    CBB    CBA    NAZ        0.000    0.000   0
 S22      CONST_6  CBB    CBA    CBF    CBE        0.000    0.000   0
 S22      var_5    CBB    CBA    NAZ    CAC     -174.448   20.000   1
 S22      var_6    CBA    NAZ    CAC    CAD       71.639   20.000   1
 S22      CONST_7  NAZ    CAC    CAB    CAA      180.000    0.000   0
 S22      CONST_8  NAZ    CAC    CAD    CAE      180.000    0.000   0
 S22      CONST_9  CAC    CAD    CAG    CAH      180.000    0.000   0
 S22      CONST_10 CAD    CAG    CAH    NAI        0.000    0.000   0
 S22      CONST_11 CAG    CAH    NAI    CAE        0.000    0.000   0
 S22      CONST_12 CAC    CAD    CAE    NAF        0.000    0.000   0
 S22      CONST_13 CAD    CAE    NAI    CAH        0.000    0.000   0
 S22      CONST_14 CAD    CAE    NAF    CAA        0.000    0.000   0
 S22      CONST_15 CAE    NAF    CAA    NAJ      180.000    0.000   0
 S22      CONST_16 NAF    CAA    CAB    CAC        0.000    0.000   0
 S22      var_7    NAF    CAA    NAJ    CAK        6.250   20.000   1
 S22      var_8    CAA    NAJ    CAK    CAL      -41.752   20.000   1
 S22      CONST_17 NAJ    CAK    CAP    CAO      180.000    0.000   0
 S22      var_9    CAK    CAP    OAQ    CAR     -179.952   20.000   1
 S22      var_10   CAP    OAQ    CAR    HAR      -60.009   20.000   1
 S22      CONST_18 CAK    CAP    CAO    CAN        0.000    0.000   0
 S22      CONST_19 NAJ    CAK    CAL    CAM      180.000    0.000   0
 S22      CONST_20 CAK    CAL    CAM    CAN        0.000    0.000   0
 S22      CONST_21 CAL    CAM    CAN    NAS      180.000    0.000   0
 S22      CONST_22 CAM    CAN    CAO    CAP        0.000    0.000   0
 S22      var_11   CAM    CAN    NAS    CAX     -124.475   20.000   1
 S22      var_12   CAN    NAS    CAT    CAU      180.000   20.000   1
 S22      var_13   NAS    CAT    CAU    CAV       60.000   20.000   3
 S22      var_14   CAN    NAS    CAX    CAW      180.000   20.000   1
 S22      var_15   NAS    CAX    CAW    CAV      -60.000   20.000   3
 S22      var_16   CAX    CAW    CAV    CAU       60.000   20.000   3
 S22      var_17   CAW    CAV    OAY    HOAY      60.305   20.000   1
 S22      var_18   CAW    CAV    CAU    CAT      -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
 S22      chir_01  CAV    CAU    OAY    CAW       negativ
 S22      chir_02  NAS    CAT    CAX    CAN       positiv
 S22      chir_03  SBG    CBB    OBH    OBI       negativ
 S22      chir_04  CBJ    SBG    CBL    CBK       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
 S22      plan-1    CAN       0.020
 S22      plan-1    NAS       0.020
 S22      plan-1    CAO       0.020
 S22      plan-1    CAM       0.020
 S22      plan-1    CAP       0.020
 S22      plan-1    CAL       0.020
 S22      plan-1    CAK       0.020
 S22      plan-1    HAO       0.020
 S22      plan-1    OAQ       0.020
 S22      plan-1    HAM       0.020
 S22      plan-1    HAL       0.020
 S22      plan-1    NAJ       0.020
 S22      plan-1    HNAJ      0.020
 S22      plan-2    NAJ       0.020
 S22      plan-2    CAK       0.020
 S22      plan-2    CAA       0.020
 S22      plan-2    HNAJ      0.020
 S22      plan-3    CAA       0.020
 S22      plan-3    NAJ       0.020
 S22      plan-3    CAB       0.020
 S22      plan-3    NAF       0.020
 S22      plan-3    CAC       0.020
 S22      plan-3    HAB       0.020
 S22      plan-3    CAE       0.020
 S22      plan-3    NAI       0.020
 S22      plan-3    CAD       0.020
 S22      plan-3    CAH       0.020
 S22      plan-3    CAG       0.020
 S22      plan-3    HNAI      0.020
 S22      plan-3    HAH       0.020
 S22      plan-3    HAG       0.020
 S22      plan-3    NAZ       0.020
 S22      plan-3    HNAJ      0.020
 S22      plan-3    HNAZ      0.020
 S22      plan-4    NAZ       0.020
 S22      plan-4    CAC       0.020
 S22      plan-4    CBA       0.020
 S22      plan-4    HNAZ      0.020
 S22      plan-5    CBA       0.020
 S22      plan-5    NAZ       0.020
 S22      plan-5    CBF       0.020
 S22      plan-5    CBB       0.020
 S22      plan-5    CBE       0.020
 S22      plan-5    CBD       0.020
 S22      plan-5    CBC       0.020
 S22      plan-5    HBF       0.020
 S22      plan-5    HBE       0.020
 S22      plan-5    HBD       0.020
 S22      plan-5    HBC       0.020
 S22      plan-5    SBG       0.020
 S22      plan-5    HNAZ      0.020
# ------------------------------------------------------