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
DZG      DZG '1-(2,3-dihydro-1,4-benzodioxin-6-yls' non-polymer        52  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DZG
#
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
 DZG           OAE    O    OS        0.000      0.000    0.000    0.000
 DZG           SBD    S    ST        0.000     -0.941   -0.133   -1.056
 DZG           OAD    O    OS        0.000     -0.611    0.069   -2.422
 DZG           CAX    C    CR6       0.000     -1.593   -1.765   -0.937
 DZG           CAJ    C    CR16      0.000     -1.551   -2.439    0.268
 DZG           HAJ    H    H         0.000     -1.114   -1.964    1.138
 DZG           CAK    C    CR16      0.000     -2.065   -3.719    0.366
 DZG           HAK    H    H         0.000     -2.037   -4.242    1.314
 DZG           CAY    C    CR6       0.000     -2.616   -4.334   -0.748
 DZG           OAT    O    O2        0.000     -3.111   -5.597   -0.639
 DZG           CAM    C    CH2       0.000     -3.990   -6.035   -1.680
 DZG           HAM    H    H         0.000     -4.961   -5.545   -1.581
 DZG           HAMA   H    H         0.000     -4.123   -7.118   -1.627
 DZG           CAN    C    CH2       0.000     -3.362   -5.661   -3.030
 DZG           HANA   H    H         0.000     -4.016   -5.974   -3.846
 DZG           HAN    H    H         0.000     -2.390   -6.145   -3.137
 DZG           OAU    O    O2        0.000     -3.197   -4.239   -3.067
 DZG           CAZ    C    CR6       0.000     -2.655   -3.657   -1.962
 DZG           CAL    C    CR16      0.000     -2.142   -2.372   -2.051
 DZG           HAL    H    H         0.000     -2.170   -1.843   -2.996
 DZG           NBB    N    N         0.000     -2.177    0.915   -0.713
 DZG           CAR    C    CH2       0.000     -3.043    1.429   -1.784
 DZG           HAR    H    H         0.000     -2.786    0.949   -2.731
 DZG           HARA   H    H         0.000     -2.915    2.509   -1.878
 DZG           CAP    C    CH2       0.000     -4.502    1.114   -1.429
 DZG           HAPA   H    H         0.000     -4.681    0.040   -1.514
 DZG           HAP    H    H         0.000     -5.172    1.648   -2.106
 DZG           CAQ    C    CH2       0.000     -2.426    1.351    0.664
 DZG           HAQ    H    H         0.000     -2.253    2.426    0.748
 DZG           HAQA   H    H         0.000     -1.758    0.821    1.346
 DZG           CAO    C    CH2       0.000     -3.883    1.037    1.023
 DZG           HAO    H    H         0.000     -4.144    1.520    1.967
 DZG           HAOA   H    H         0.000     -4.016   -0.043    1.120
 DZG           NBA    N    N         0.000     -4.752    1.546   -0.047
 DZG           SBC    S    ST        0.000     -5.987    2.594    0.298
 DZG           OAB    O    OS        0.000     -6.252    3.310   -0.901
 DZG           OAC    O    OS        0.000     -5.645    3.229    1.523
 DZG           CAW    C    CR6       0.000     -7.420    1.622    0.625
 DZG           CAI    C    CR16      0.000     -7.690    1.202    1.915
 DZG           HAI    H    H         0.000     -7.021    1.470    2.722
 DZG           CAG    C    CR16      0.000     -8.813    0.440    2.173
 DZG           HAG    H    H         0.000     -9.025    0.112    3.183
 DZG           CAH    C    CR16      0.000     -8.270    1.275   -0.409
 DZG           HAH    H    H         0.000     -8.054    1.601   -1.419
 DZG           CAF    C    CR16      0.000     -9.393    0.514   -0.156
 DZG           HAF    H    H         0.000    -10.059    0.243   -0.966
 DZG           CAV    C    CR6       0.000     -9.669    0.095    1.138
 DZG           OAS    O    O2        0.000    -10.775   -0.654    1.390
 DZG           CAA    C    CH3       0.000    -10.997   -1.048    2.746
 DZG           HAAB   H    H         0.000    -10.177   -1.627    3.085
 DZG           HAAA   H    H         0.000    -11.094   -0.186    3.354
 DZG           HAA    H    H         0.000    -11.884   -1.624    2.807
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
 DZG      OAE    n/a    SBD    START
 DZG      SBD    OAE    NBB    .
 DZG      OAD    SBD    .      .
 DZG      CAX    SBD    CAJ    .
 DZG      CAJ    CAX    CAK    .
 DZG      HAJ    CAJ    .      .
 DZG      CAK    CAJ    CAY    .
 DZG      HAK    CAK    .      .
 DZG      CAY    CAK    CAZ    .
 DZG      OAT    CAY    CAM    .
 DZG      CAM    OAT    CAN    .
 DZG      HAM    CAM    .      .
 DZG      HAMA   CAM    .      .
 DZG      CAN    CAM    OAU    .
 DZG      HANA   CAN    .      .
 DZG      HAN    CAN    .      .
 DZG      OAU    CAN    .      .
 DZG      CAZ    CAY    CAL    .
 DZG      CAL    CAZ    HAL    .
 DZG      HAL    CAL    .      .
 DZG      NBB    SBD    CAQ    .
 DZG      CAR    NBB    CAP    .
 DZG      HAR    CAR    .      .
 DZG      HARA   CAR    .      .
 DZG      CAP    CAR    HAP    .
 DZG      HAPA   CAP    .      .
 DZG      HAP    CAP    .      .
 DZG      CAQ    NBB    CAO    .
 DZG      HAQ    CAQ    .      .
 DZG      HAQA   CAQ    .      .
 DZG      CAO    CAQ    NBA    .
 DZG      HAO    CAO    .      .
 DZG      HAOA   CAO    .      .
 DZG      NBA    CAO    SBC    .
 DZG      SBC    NBA    CAW    .
 DZG      OAB    SBC    .      .
 DZG      OAC    SBC    .      .
 DZG      CAW    SBC    CAH    .
 DZG      CAI    CAW    CAG    .
 DZG      HAI    CAI    .      .
 DZG      CAG    CAI    HAG    .
 DZG      HAG    CAG    .      .
 DZG      CAH    CAW    CAF    .
 DZG      HAH    CAH    .      .
 DZG      CAF    CAH    CAV    .
 DZG      HAF    CAF    .      .
 DZG      CAV    CAF    OAS    .
 DZG      OAS    CAV    CAA    .
 DZG      CAA    OAS    HAA    .
 DZG      HAAB   CAA    .      .
 DZG      HAAA   CAA    .      .
 DZG      HAA    CAA    .      END
 DZG      CAV    CAG    .    ADD
 DZG      NBA    CAP    .    ADD
 DZG      CAX    CAL    .    ADD
 DZG      CAZ    OAU    .    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
 DZG      CAA    OAS       single      1.426    0.020
 DZG      HAA    CAA       single      1.059    0.020
 DZG      HAAA   CAA       single      1.059    0.020
 DZG      HAAB   CAA       single      1.059    0.020
 DZG      OAS    CAV       single      1.370    0.020
 DZG      CAV    CAG       double      1.390    0.020
 DZG      CAV    CAF       single      1.390    0.020
 DZG      CAG    CAI       single      1.390    0.020
 DZG      HAG    CAG       single      1.083    0.020
 DZG      CAI    CAW       double      1.390    0.020
 DZG      HAI    CAI       single      1.083    0.020
 DZG      CAF    CAH       double      1.390    0.020
 DZG      HAF    CAF       single      1.083    0.020
 DZG      CAH    CAW       single      1.390    0.020
 DZG      HAH    CAH       single      1.083    0.020
 DZG      CAW    SBC       single      1.595    0.020
 DZG      OAB    SBC       double      1.436    0.020
 DZG      SBC    NBA       single      1.520    0.020
 DZG      OAC    SBC       double      1.436    0.020
 DZG      NBA    CAO       single      1.455    0.020
 DZG      NBA    CAP       single      1.455    0.020
 DZG      CAP    CAR       single      1.524    0.020
 DZG      HAP    CAP       single      1.092    0.020
 DZG      HAPA   CAP       single      1.092    0.020
 DZG      CAR    NBB       single      1.455    0.020
 DZG      HAR    CAR       single      1.092    0.020
 DZG      HARA   CAR       single      1.092    0.020
 DZG      CAO    CAQ       single      1.524    0.020
 DZG      HAO    CAO       single      1.092    0.020
 DZG      HAOA   CAO       single      1.092    0.020
 DZG      CAQ    NBB       single      1.455    0.020
 DZG      HAQ    CAQ       single      1.092    0.020
 DZG      HAQA   CAQ       single      1.092    0.020
 DZG      NBB    SBD       single      1.520    0.020
 DZG      SBD    OAE       double      1.436    0.020
 DZG      OAD    SBD       double      1.436    0.020
 DZG      CAX    SBD       single      1.595    0.020
 DZG      CAJ    CAX       double      1.390    0.020
 DZG      CAX    CAL       single      1.390    0.020
 DZG      CAL    CAZ       double      1.390    0.020
 DZG      HAL    CAL       single      1.083    0.020
 DZG      CAZ    CAY       single      1.487    0.020
 DZG      CAZ    OAU       single      1.370    0.020
 DZG      OAU    CAN       single      1.426    0.020
 DZG      CAN    CAM       single      1.524    0.020
 DZG      HAN    CAN       single      1.092    0.020
 DZG      HANA   CAN       single      1.092    0.020
 DZG      CAM    OAT       single      1.426    0.020
 DZG      HAM    CAM       single      1.092    0.020
 DZG      HAMA   CAM       single      1.092    0.020
 DZG      OAT    CAY       single      1.370    0.020
 DZG      CAY    CAK       double      1.390    0.020
 DZG      CAK    CAJ       single      1.390    0.020
 DZG      HAK    CAK       single      1.083    0.020
 DZG      HAJ    CAJ       single      1.083    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
 DZG      OAE    SBD    OAD     109.500    3.000
 DZG      OAE    SBD    CAX     109.500    3.000
 DZG      OAE    SBD    NBB     109.500    3.000
 DZG      OAD    SBD    CAX     109.500    3.000
 DZG      OAD    SBD    NBB     109.500    3.000
 DZG      CAX    SBD    NBB     109.500    3.000
 DZG      SBD    CAX    CAJ     120.000    3.000
 DZG      SBD    CAX    CAL     120.000    3.000
 DZG      CAJ    CAX    CAL     120.000    3.000
 DZG      CAX    CAJ    HAJ     120.000    3.000
 DZG      CAX    CAJ    CAK     120.000    3.000
 DZG      HAJ    CAJ    CAK     120.000    3.000
 DZG      CAJ    CAK    HAK     120.000    3.000
 DZG      CAJ    CAK    CAY     120.000    3.000
 DZG      HAK    CAK    CAY     120.000    3.000
 DZG      CAK    CAY    OAT     120.000    3.000
 DZG      CAK    CAY    CAZ     120.000    3.000
 DZG      OAT    CAY    CAZ     120.000    3.000
 DZG      CAY    OAT    CAM     120.000    3.000
 DZG      OAT    CAM    HAM     109.470    3.000
 DZG      OAT    CAM    HAMA    109.470    3.000
 DZG      OAT    CAM    CAN     109.470    3.000
 DZG      HAM    CAM    HAMA    107.900    3.000
 DZG      HAM    CAM    CAN     109.470    3.000
 DZG      HAMA   CAM    CAN     109.470    3.000
 DZG      CAM    CAN    HANA    109.470    3.000
 DZG      CAM    CAN    HAN     109.470    3.000
 DZG      CAM    CAN    OAU     109.470    3.000
 DZG      HANA   CAN    HAN     107.900    3.000
 DZG      HANA   CAN    OAU     109.470    3.000
 DZG      HAN    CAN    OAU     109.470    3.000
 DZG      CAN    OAU    CAZ     120.000    3.000
 DZG      CAY    CAZ    CAL     120.000    3.000
 DZG      CAY    CAZ    OAU     120.000    3.000
 DZG      CAL    CAZ    OAU     120.000    3.000
 DZG      CAZ    CAL    HAL     120.000    3.000
 DZG      CAZ    CAL    CAX     120.000    3.000
 DZG      HAL    CAL    CAX     120.000    3.000
 DZG      SBD    NBB    CAR     120.000    3.000
 DZG      SBD    NBB    CAQ     120.000    3.000
 DZG      CAR    NBB    CAQ     120.000    3.000
 DZG      NBB    CAR    HAR     109.470    3.000
 DZG      NBB    CAR    HARA    109.470    3.000
 DZG      NBB    CAR    CAP     105.000    3.000
 DZG      HAR    CAR    HARA    107.900    3.000
 DZG      HAR    CAR    CAP     109.470    3.000
 DZG      HARA   CAR    CAP     109.470    3.000
 DZG      CAR    CAP    HAPA    109.470    3.000
 DZG      CAR    CAP    HAP     109.470    3.000
 DZG      CAR    CAP    NBA     105.000    3.000
 DZG      HAPA   CAP    HAP     107.900    3.000
 DZG      HAPA   CAP    NBA     109.470    3.000
 DZG      HAP    CAP    NBA     109.470    3.000
 DZG      NBB    CAQ    HAQ     109.470    3.000
 DZG      NBB    CAQ    HAQA    109.470    3.000
 DZG      NBB    CAQ    CAO     105.000    3.000
 DZG      HAQ    CAQ    HAQA    107.900    3.000
 DZG      HAQ    CAQ    CAO     109.470    3.000
 DZG      HAQA   CAQ    CAO     109.470    3.000
 DZG      CAQ    CAO    HAO     109.470    3.000
 DZG      CAQ    CAO    HAOA    109.470    3.000
 DZG      CAQ    CAO    NBA     105.000    3.000
 DZG      HAO    CAO    HAOA    107.900    3.000
 DZG      HAO    CAO    NBA     109.470    3.000
 DZG      HAOA   CAO    NBA     109.470    3.000
 DZG      CAO    NBA    SBC     120.000    3.000
 DZG      CAO    NBA    CAP     120.000    3.000
 DZG      SBC    NBA    CAP     120.000    3.000
 DZG      NBA    SBC    OAB     109.500    3.000
 DZG      NBA    SBC    OAC     109.500    3.000
 DZG      NBA    SBC    CAW     109.500    3.000
 DZG      OAB    SBC    OAC     109.500    3.000
 DZG      OAB    SBC    CAW     109.500    3.000
 DZG      OAC    SBC    CAW     109.500    3.000
 DZG      SBC    CAW    CAI     120.000    3.000
 DZG      SBC    CAW    CAH     120.000    3.000
 DZG      CAI    CAW    CAH     120.000    3.000
 DZG      CAW    CAI    HAI     120.000    3.000
 DZG      CAW    CAI    CAG     120.000    3.000
 DZG      HAI    CAI    CAG     120.000    3.000
 DZG      CAI    CAG    HAG     120.000    3.000
 DZG      CAI    CAG    CAV     120.000    3.000
 DZG      HAG    CAG    CAV     120.000    3.000
 DZG      CAW    CAH    HAH     120.000    3.000
 DZG      CAW    CAH    CAF     120.000    3.000
 DZG      HAH    CAH    CAF     120.000    3.000
 DZG      CAH    CAF    HAF     120.000    3.000
 DZG      CAH    CAF    CAV     120.000    3.000
 DZG      HAF    CAF    CAV     120.000    3.000
 DZG      CAF    CAV    OAS     120.000    3.000
 DZG      CAF    CAV    CAG     120.000    3.000
 DZG      OAS    CAV    CAG     120.000    3.000
 DZG      CAV    OAS    CAA     120.000    3.000
 DZG      OAS    CAA    HAAB    109.470    3.000
 DZG      OAS    CAA    HAAA    109.470    3.000
 DZG      OAS    CAA    HAA     109.470    3.000
 DZG      HAAB   CAA    HAAA    109.470    3.000
 DZG      HAAB   CAA    HAA     109.470    3.000
 DZG      HAAA   CAA    HAA     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
 DZG      var_1    OAE    SBD    CAX    CAJ       23.273   20.000   1
 DZG      CONST_1  SBD    CAX    CAL    CAZ      180.000    0.000   0
 DZG      CONST_2  SBD    CAX    CAJ    CAK      180.000    0.000   0
 DZG      CONST_3  CAX    CAJ    CAK    CAY        0.000    0.000   0
 DZG      CONST_4  CAJ    CAK    CAY    CAZ        0.000    0.000   0
 DZG      var_2    CAK    CAY    OAT    CAM      150.000   20.000   1
 DZG      var_3    CAY    OAT    CAM    CAN       60.000   20.000   1
 DZG      var_4    OAT    CAM    CAN    OAU      -60.000   20.000   3
 DZG      var_5    CAM    CAN    OAU    CAZ       60.000   20.000   1
 DZG      CONST_5  CAK    CAY    CAZ    CAL        0.000    0.000   0
 DZG      var_6    CAY    CAZ    OAU    CAN      -30.000   20.000   1
 DZG      CONST_6  CAY    CAZ    CAL    CAX        0.000    0.000   0
 DZG      var_7    OAE    SBD    NBB    CAQ      -23.553   20.000   1
 DZG      var_8    SBD    NBB    CAR    CAP      120.000   20.000   1
 DZG      var_9    NBB    CAR    CAP    NBA       60.000   20.000   3
 DZG      var_10   SBD    NBB    CAQ    CAO     -120.000   20.000   1
 DZG      var_11   NBB    CAQ    CAO    NBA      -60.000   20.000   3
 DZG      var_12   CAQ    CAO    NBA    SBC     -120.000   20.000   1
 DZG      var_13   CAO    NBA    CAP    CAR      -60.000   20.000   1
 DZG      var_14   CAO    NBA    SBC    CAW      -90.316   20.000   1
 DZG      var_15   NBA    SBC    CAW    CAH      -89.732   20.000   1
 DZG      CONST_7  SBC    CAW    CAI    CAG      180.000    0.000   0
 DZG      CONST_8  CAW    CAI    CAG    CAV        0.000    0.000   0
 DZG      CONST_9  SBC    CAW    CAH    CAF      180.000    0.000   0
 DZG      CONST_10 CAW    CAH    CAF    CAV        0.000    0.000   0
 DZG      CONST_11 CAH    CAF    CAV    OAS      180.000    0.000   0
 DZG      CONST_12 CAF    CAV    CAG    CAI        0.000    0.000   0
 DZG      var_16   CAF    CAV    OAS    CAA     -179.945   20.000   1
 DZG      var_17   CAV    OAS    CAA    HAA     -179.934   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
 DZG      chir_01  SBC    CAW    OAB    OAC       negativ
 DZG      chir_02  SBD    NBB    OAD    OAE       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
 DZG      plan-1    CAV       0.020
 DZG      plan-1    OAS       0.020
 DZG      plan-1    CAG       0.020
 DZG      plan-1    CAF       0.020
 DZG      plan-1    CAI       0.020
 DZG      plan-1    CAH       0.020
 DZG      plan-1    CAW       0.020
 DZG      plan-1    HAG       0.020
 DZG      plan-1    HAI       0.020
 DZG      plan-1    HAF       0.020
 DZG      plan-1    HAH       0.020
 DZG      plan-1    SBC       0.020
 DZG      plan-2    NBA       0.020
 DZG      plan-2    SBC       0.020
 DZG      plan-2    CAP       0.020
 DZG      plan-2    CAO       0.020
 DZG      plan-3    NBB       0.020
 DZG      plan-3    CAR       0.020
 DZG      plan-3    CAQ       0.020
 DZG      plan-3    SBD       0.020
 DZG      plan-4    CAX       0.020
 DZG      plan-4    SBD       0.020
 DZG      plan-4    CAL       0.020
 DZG      plan-4    CAJ       0.020
 DZG      plan-4    CAZ       0.020
 DZG      plan-4    CAY       0.020
 DZG      plan-4    CAK       0.020
 DZG      plan-4    HAL       0.020
 DZG      plan-4    OAU       0.020
 DZG      plan-4    OAT       0.020
 DZG      plan-4    HAK       0.020
 DZG      plan-4    HAJ       0.020
# ------------------------------------------------------
