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
DYY      DYY '1-[(2,6-difluorophenyl)sulfonyl]-4-(' non-polymer        48  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DYY
#
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
 DYY           FBC    F    F         0.000      0.000    0.000    0.000
 DYY           CAR    C    CR6       0.000     -0.534   -0.922    0.830
 DYY           CAQ    C    CR16      0.000     -0.460   -2.268    0.510
 DYY           HAQ    H    H         0.000      0.031   -2.580   -0.404
 DYY           CAP    C    CR16      0.000     -1.011   -3.212    1.354
 DYY           HAP    H    H         0.000     -0.955   -4.263    1.101
 DYY           CAC    C    CR16      0.000     -1.633   -2.815    2.524
 DYY           HAC    H    H         0.000     -2.066   -3.556    3.185
 DYY           CAD    C    CR6       0.000     -1.703   -1.471    2.850
 DYY           FAA    F    F         0.000     -2.312   -1.084    3.992
 DYY           CAE    C    CR6       0.000     -1.152   -0.524    2.003
 DYY           SAF    S    ST        0.000     -1.241    1.186    2.416
 DYY           OAS    O    OS        0.000     -0.179    1.823    1.719
 DYY           OAB    O    OS        0.000     -1.393    1.250    3.827
 DYY           NAG    N    N         0.000     -2.646    1.774    1.766
 DYY           CAT    C    CH2       0.000     -2.668    2.335    0.408
 DYY           HAT    H    H         0.000     -1.691    2.205   -0.063
 DYY           HATA   H    H         0.000     -2.912    3.398    0.450
 DYY           CAU    C    CH2       0.000     -3.734    1.596   -0.410
 DYY           HAUA   H    H         0.000     -3.404    0.574   -0.611
 DYY           HAU    H    H         0.000     -3.902    2.116   -1.355
 DYY           CAH    C    CH2       0.000     -3.891    1.751    2.538
 DYY           HAH    H    H         0.000     -4.225    2.772    2.735
 DYY           HAHA   H    H         0.000     -3.730    1.233    3.486
 DYY           CAI    C    CH2       0.000     -4.959    1.010    1.724
 DYY           HAI    H    H         0.000     -5.938    1.141    2.189
 DYY           HAIA   H    H         0.000     -4.719   -0.055    1.679
 DYY           NAV    N    N         0.000     -4.982    1.566    0.364
 DYY           SAW    S    ST        0.000     -6.390    2.154   -0.283
 DYY           OBD    O    OS        0.000     -6.010    3.081   -1.290
 DYY           OAJ    O    OS        0.000     -7.223    2.497    0.815
 DYY           CAX    C    CR6       0.000     -7.182    0.816   -1.110
 DYY           CAY    C    CR16      0.000     -8.074    0.012   -0.426
 DYY           HAY    H    H         0.000     -8.280    0.202    0.620
 DYY           CAK    C    CR16      0.000     -6.916    0.575   -2.445
 DYY           HAK    H    H         0.000     -6.215    1.206   -2.978
 DYY           CAL    C    CR16      0.000     -7.542   -0.468   -3.101
 DYY           HAL    H    H         0.000     -7.333   -0.653   -4.147
 DYY           CAM    C    CR6       0.000     -8.439   -1.278   -2.419
 DYY           CAZ    C    CR6       0.000     -8.704   -1.038   -1.076
 DYY           OAN    O    O2        0.000     -9.050   -2.300   -3.079
 DYY           CAO    C    CH2       0.000     -9.650   -3.317   -2.271
 DYY           HAO    H    H         0.000     -8.877   -3.944   -1.823
 DYY           HAOA   H    H         0.000    -10.311   -3.937   -2.881
 DYY           CBB    C    CH2       0.000    -10.464   -2.635   -1.163
 DYY           HBBA   H    H         0.000    -10.927   -3.388   -0.522
 DYY           HBB    H    H         0.000    -11.240   -2.005   -1.602
 DYY           OBA    O    O2        0.000     -9.573   -1.827   -0.387
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
 DYY      FBC    n/a    CAR    START
 DYY      CAR    FBC    CAE    .
 DYY      CAQ    CAR    CAP    .
 DYY      HAQ    CAQ    .      .
 DYY      CAP    CAQ    CAC    .
 DYY      HAP    CAP    .      .
 DYY      CAC    CAP    CAD    .
 DYY      HAC    CAC    .      .
 DYY      CAD    CAC    FAA    .
 DYY      FAA    CAD    .      .
 DYY      CAE    CAR    SAF    .
 DYY      SAF    CAE    NAG    .
 DYY      OAS    SAF    .      .
 DYY      OAB    SAF    .      .
 DYY      NAG    SAF    CAH    .
 DYY      CAT    NAG    CAU    .
 DYY      HAT    CAT    .      .
 DYY      HATA   CAT    .      .
 DYY      CAU    CAT    HAU    .
 DYY      HAUA   CAU    .      .
 DYY      HAU    CAU    .      .
 DYY      CAH    NAG    CAI    .
 DYY      HAH    CAH    .      .
 DYY      HAHA   CAH    .      .
 DYY      CAI    CAH    NAV    .
 DYY      HAI    CAI    .      .
 DYY      HAIA   CAI    .      .
 DYY      NAV    CAI    SAW    .
 DYY      SAW    NAV    CAX    .
 DYY      OBD    SAW    .      .
 DYY      OAJ    SAW    .      .
 DYY      CAX    SAW    CAK    .
 DYY      CAY    CAX    HAY    .
 DYY      HAY    CAY    .      .
 DYY      CAK    CAX    CAL    .
 DYY      HAK    CAK    .      .
 DYY      CAL    CAK    CAM    .
 DYY      HAL    CAL    .      .
 DYY      CAM    CAL    OAN    .
 DYY      CAZ    CAM    .      .
 DYY      OAN    CAM    CAO    .
 DYY      CAO    OAN    CBB    .
 DYY      HAO    CAO    .      .
 DYY      HAOA   CAO    .      .
 DYY      CBB    CAO    OBA    .
 DYY      HBBA   CBB    .      .
 DYY      HBB    CBB    .      .
 DYY      OBA    CBB    .      END
 DYY      CAY    CAZ    .    ADD
 DYY      CAZ    OBA    .    ADD
 DYY      NAV    CAU    .    ADD
 DYY      CAE    CAD    .    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
 DYY      CAY    CAZ       double      1.390    0.020
 DYY      CAY    CAX       single      1.390    0.020
 DYY      HAY    CAY       single      1.083    0.020
 DYY      CAZ    OBA       single      1.370    0.020
 DYY      CAZ    CAM       single      1.487    0.020
 DYY      OBA    CBB       single      1.426    0.020
 DYY      CBB    CAO       single      1.524    0.020
 DYY      HBB    CBB       single      1.092    0.020
 DYY      HBBA   CBB       single      1.092    0.020
 DYY      CAO    OAN       single      1.426    0.020
 DYY      HAO    CAO       single      1.092    0.020
 DYY      HAOA   CAO       single      1.092    0.020
 DYY      OAN    CAM       single      1.370    0.020
 DYY      CAM    CAL       double      1.390    0.020
 DYY      CAL    CAK       single      1.390    0.020
 DYY      HAL    CAL       single      1.083    0.020
 DYY      CAK    CAX       double      1.390    0.020
 DYY      HAK    CAK       single      1.083    0.020
 DYY      CAX    SAW       single      1.595    0.020
 DYY      SAW    NAV       single      1.520    0.020
 DYY      OBD    SAW       double      1.436    0.020
 DYY      OAJ    SAW       double      1.436    0.020
 DYY      NAV    CAI       single      1.455    0.020
 DYY      NAV    CAU       single      1.455    0.020
 DYY      CAU    CAT       single      1.524    0.020
 DYY      HAU    CAU       single      1.092    0.020
 DYY      HAUA   CAU       single      1.092    0.020
 DYY      CAT    NAG       single      1.455    0.020
 DYY      HAT    CAT       single      1.092    0.020
 DYY      HATA   CAT       single      1.092    0.020
 DYY      CAI    CAH       single      1.524    0.020
 DYY      HAI    CAI       single      1.092    0.020
 DYY      HAIA   CAI       single      1.092    0.020
 DYY      CAH    NAG       single      1.455    0.020
 DYY      HAH    CAH       single      1.092    0.020
 DYY      HAHA   CAH       single      1.092    0.020
 DYY      NAG    SAF       single      1.520    0.020
 DYY      OAB    SAF       double      1.436    0.020
 DYY      OAS    SAF       double      1.436    0.020
 DYY      SAF    CAE       single      1.595    0.020
 DYY      CAE    CAD       double      1.487    0.020
 DYY      CAE    CAR       single      1.487    0.020
 DYY      FAA    CAD       single      1.345    0.020
 DYY      CAD    CAC       single      1.390    0.020
 DYY      CAC    CAP       double      1.390    0.020
 DYY      HAC    CAC       single      1.083    0.020
 DYY      CAP    CAQ       single      1.390    0.020
 DYY      HAP    CAP       single      1.083    0.020
 DYY      CAQ    CAR       double      1.390    0.020
 DYY      HAQ    CAQ       single      1.083    0.020
 DYY      CAR    FBC       single      1.345    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
 DYY      FBC    CAR    CAQ     120.000    3.000
 DYY      FBC    CAR    CAE     120.000    3.000
 DYY      CAQ    CAR    CAE     120.000    3.000
 DYY      CAR    CAQ    HAQ     120.000    3.000
 DYY      CAR    CAQ    CAP     120.000    3.000
 DYY      HAQ    CAQ    CAP     120.000    3.000
 DYY      CAQ    CAP    HAP     120.000    3.000
 DYY      CAQ    CAP    CAC     120.000    3.000
 DYY      HAP    CAP    CAC     120.000    3.000
 DYY      CAP    CAC    HAC     120.000    3.000
 DYY      CAP    CAC    CAD     120.000    3.000
 DYY      HAC    CAC    CAD     120.000    3.000
 DYY      CAC    CAD    FAA     120.000    3.000
 DYY      CAC    CAD    CAE     120.000    3.000
 DYY      FAA    CAD    CAE     120.000    3.000
 DYY      CAR    CAE    SAF     120.000    3.000
 DYY      CAR    CAE    CAD     120.000    3.000
 DYY      SAF    CAE    CAD     120.000    3.000
 DYY      CAE    SAF    OAS     109.500    3.000
 DYY      CAE    SAF    OAB     109.500    3.000
 DYY      CAE    SAF    NAG     109.500    3.000
 DYY      OAS    SAF    OAB     109.500    3.000
 DYY      OAS    SAF    NAG     109.500    3.000
 DYY      OAB    SAF    NAG     109.500    3.000
 DYY      SAF    NAG    CAT     120.000    3.000
 DYY      SAF    NAG    CAH     120.000    3.000
 DYY      CAT    NAG    CAH     120.000    3.000
 DYY      NAG    CAT    HAT     109.470    3.000
 DYY      NAG    CAT    HATA    109.470    3.000
 DYY      NAG    CAT    CAU     105.000    3.000
 DYY      HAT    CAT    HATA    107.900    3.000
 DYY      HAT    CAT    CAU     109.470    3.000
 DYY      HATA   CAT    CAU     109.470    3.000
 DYY      CAT    CAU    HAUA    109.470    3.000
 DYY      CAT    CAU    HAU     109.470    3.000
 DYY      CAT    CAU    NAV     105.000    3.000
 DYY      HAUA   CAU    HAU     107.900    3.000
 DYY      HAUA   CAU    NAV     109.470    3.000
 DYY      HAU    CAU    NAV     109.470    3.000
 DYY      NAG    CAH    HAH     109.470    3.000
 DYY      NAG    CAH    HAHA    109.470    3.000
 DYY      NAG    CAH    CAI     105.000    3.000
 DYY      HAH    CAH    HAHA    107.900    3.000
 DYY      HAH    CAH    CAI     109.470    3.000
 DYY      HAHA   CAH    CAI     109.470    3.000
 DYY      CAH    CAI    HAI     109.470    3.000
 DYY      CAH    CAI    HAIA    109.470    3.000
 DYY      CAH    CAI    NAV     105.000    3.000
 DYY      HAI    CAI    HAIA    107.900    3.000
 DYY      HAI    CAI    NAV     109.470    3.000
 DYY      HAIA   CAI    NAV     109.470    3.000
 DYY      CAI    NAV    SAW     120.000    3.000
 DYY      CAI    NAV    CAU     120.000    3.000
 DYY      SAW    NAV    CAU     120.000    3.000
 DYY      NAV    SAW    OBD     109.500    3.000
 DYY      NAV    SAW    OAJ     109.500    3.000
 DYY      NAV    SAW    CAX     109.500    3.000
 DYY      OBD    SAW    OAJ     109.500    3.000
 DYY      OBD    SAW    CAX     109.500    3.000
 DYY      OAJ    SAW    CAX     109.500    3.000
 DYY      SAW    CAX    CAY     120.000    3.000
 DYY      SAW    CAX    CAK     120.000    3.000
 DYY      CAY    CAX    CAK     120.000    3.000
 DYY      CAX    CAY    HAY     120.000    3.000
 DYY      CAX    CAY    CAZ     120.000    3.000
 DYY      HAY    CAY    CAZ     120.000    3.000
 DYY      CAX    CAK    HAK     120.000    3.000
 DYY      CAX    CAK    CAL     120.000    3.000
 DYY      HAK    CAK    CAL     120.000    3.000
 DYY      CAK    CAL    HAL     120.000    3.000
 DYY      CAK    CAL    CAM     120.000    3.000
 DYY      HAL    CAL    CAM     120.000    3.000
 DYY      CAL    CAM    CAZ     120.000    3.000
 DYY      CAL    CAM    OAN     120.000    3.000
 DYY      CAZ    CAM    OAN     120.000    3.000
 DYY      CAM    CAZ    CAY     120.000    3.000
 DYY      CAM    CAZ    OBA     120.000    3.000
 DYY      CAY    CAZ    OBA     120.000    3.000
 DYY      CAM    OAN    CAO     120.000    3.000
 DYY      OAN    CAO    HAO     109.470    3.000
 DYY      OAN    CAO    HAOA    109.470    3.000
 DYY      OAN    CAO    CBB     109.470    3.000
 DYY      HAO    CAO    HAOA    107.900    3.000
 DYY      HAO    CAO    CBB     109.470    3.000
 DYY      HAOA   CAO    CBB     109.470    3.000
 DYY      CAO    CBB    HBBA    109.470    3.000
 DYY      CAO    CBB    HBB     109.470    3.000
 DYY      CAO    CBB    OBA     109.470    3.000
 DYY      HBBA   CBB    HBB     107.900    3.000
 DYY      HBBA   CBB    OBA     109.470    3.000
 DYY      HBB    CBB    OBA     109.470    3.000
 DYY      CBB    OBA    CAZ     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
 DYY      CONST_1  FBC    CAR    CAQ    CAP      180.000    0.000   0
 DYY      CONST_2  CAR    CAQ    CAP    CAC        0.000    0.000   0
 DYY      CONST_3  CAQ    CAP    CAC    CAD        0.000    0.000   0
 DYY      CONST_4  CAP    CAC    CAD    FAA      180.000    0.000   0
 DYY      CONST_5  FBC    CAR    CAE    SAF        0.000    0.000   0
 DYY      CONST_6  CAR    CAE    CAD    CAC        0.000    0.000   0
 DYY      var_1    CAR    CAE    SAF    NAG       90.003   20.000   1
 DYY      var_2    CAE    SAF    NAG    CAH       90.047   20.000   1
 DYY      var_3    SAF    NAG    CAT    CAU      120.000   20.000   1
 DYY      var_4    NAG    CAT    CAU    NAV       60.000   20.000   3
 DYY      var_5    SAF    NAG    CAH    CAI     -120.000   20.000   1
 DYY      var_6    NAG    CAH    CAI    NAV      -60.000   20.000   3
 DYY      var_7    CAH    CAI    NAV    SAW     -120.000   20.000   1
 DYY      var_8    CAI    NAV    CAU    CAT      -60.000   20.000   1
 DYY      var_9    CAI    NAV    SAW    CAX      -90.246   20.000   1
 DYY      var_10   NAV    SAW    CAX    CAK      -90.247   20.000   1
 DYY      CONST_7  SAW    CAX    CAY    CAZ      180.000    0.000   0
 DYY      CONST_8  CAX    CAY    CAZ    CAM        0.000    0.000   0
 DYY      CONST_9  SAW    CAX    CAK    CAL      180.000    0.000   0
 DYY      CONST_10 CAX    CAK    CAL    CAM        0.000    0.000   0
 DYY      CONST_11 CAK    CAL    CAM    OAN      180.000    0.000   0
 DYY      CONST_12 CAL    CAM    CAZ    CAY        0.000    0.000   0
 DYY      var_11   CAM    CAZ    OBA    CBB      -30.000   20.000   1
 DYY      var_12   CAL    CAM    OAN    CAO      150.000   20.000   1
 DYY      var_13   CAM    OAN    CAO    CBB       60.000   20.000   1
 DYY      var_14   OAN    CAO    CBB    OBA      -60.000   20.000   3
 DYY      var_15   CAO    CBB    OBA    CAZ       60.000   20.000   1
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
 DYY      chir_01  SAW    CAX    OBD    OAJ       negativ
 DYY      chir_02  SAF    NAG    OAS    OAB       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
 DYY      plan-1    CAY       0.020
 DYY      plan-1    CAZ       0.020
 DYY      plan-1    CAX       0.020
 DYY      plan-1    HAY       0.020
 DYY      plan-1    CAM       0.020
 DYY      plan-1    CAL       0.020
 DYY      plan-1    CAK       0.020
 DYY      plan-1    OBA       0.020
 DYY      plan-1    OAN       0.020
 DYY      plan-1    HAL       0.020
 DYY      plan-1    HAK       0.020
 DYY      plan-1    SAW       0.020
 DYY      plan-2    NAV       0.020
 DYY      plan-2    SAW       0.020
 DYY      plan-2    CAU       0.020
 DYY      plan-2    CAI       0.020
 DYY      plan-3    NAG       0.020
 DYY      plan-3    CAT       0.020
 DYY      plan-3    CAH       0.020
 DYY      plan-3    SAF       0.020
 DYY      plan-4    CAE       0.020
 DYY      plan-4    SAF       0.020
 DYY      plan-4    CAD       0.020
 DYY      plan-4    CAR       0.020
 DYY      plan-4    CAC       0.020
 DYY      plan-4    CAP       0.020
 DYY      plan-4    CAQ       0.020
 DYY      plan-4    FAA       0.020
 DYY      plan-4    HAC       0.020
 DYY      plan-4    HAP       0.020
 DYY      plan-4    HAQ       0.020
 DYY      plan-4    FBC       0.020
# ------------------------------------------------------
