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
3SZ      3SZ '3-{[4-(2,3-dihydro-1,4-benzodioxin-6' non-polymer        53  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3SZ
#
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
 3SZ           OAE    O    OS        0.000      0.000    0.000    0.000
 3SZ           SBD    S    ST        0.000     -1.047    0.255    0.925
 3SZ           OAD    O    OS        0.000     -0.870    0.200    2.334
 3SZ           CAX    C    CR6       0.000     -2.338   -0.881    0.541
 3SZ           CAL    C    CR16      0.000     -3.261   -1.230    1.510
 3SZ           HAL    H    H         0.000     -3.189   -0.806    2.503
 3SZ           CAZ    C    CR6       0.000     -4.278   -2.124    1.210
 3SZ           OAU    O    O2        0.000     -5.176   -2.462    2.175
 3SZ           CAO    C    CH2       0.000     -6.396   -3.070    1.734
 3SZ           HAOA   H    H         0.000     -7.039   -2.320    1.268
 3SZ           HAO    H    H         0.000     -6.917   -3.519    2.582
 3SZ           CAY    C    CR6       0.000     -4.369   -2.665   -0.068
 3SZ           OAT    O    O2        0.000     -5.361   -3.540   -0.384
 3SZ           CAN    C    CH2       0.000     -6.050   -4.157    0.710
 3SZ           HANA   H    H         0.000     -5.412   -4.909    1.178
 3SZ           HAN    H    H         0.000     -6.968   -4.630    0.355
 3SZ           CAJ    C    CR16      0.000     -3.439   -2.312   -1.034
 3SZ           HAJ    H    H         0.000     -3.505   -2.734   -2.029
 3SZ           CAI    C    CR16      0.000     -2.426   -1.422   -0.728
 3SZ           HAI    H    H         0.000     -1.701   -1.147   -1.484
 3SZ           NBB    N    N         0.000     -1.614    1.774    0.584
 3SZ           CAQ    C    CH2       0.000     -2.288    2.511    1.614
 3SZ           HAQ    H    H         0.000     -2.194    3.584    1.433
 3SZ           HAQA   H    H         0.000     -1.863    2.269    2.591
 3SZ           CAM    C    CH2       0.000     -3.774    2.113    1.587
 3SZ           HAMA   H    H         0.000     -4.219    2.385    2.546
 3SZ           HAM    H    H         0.000     -3.835    1.031    1.453
 3SZ           CAS    C    CH2       0.000     -1.405    2.330   -0.781
 3SZ           HAS    H    H         0.000     -1.220    1.514   -1.482
 3SZ           HASA   H    H         0.000     -0.546    3.004   -0.772
 3SZ           CAR    C    CH2       0.000     -2.671    3.111   -1.216
 3SZ           HAR    H    H         0.000     -2.651    3.202   -2.304
 3SZ           HARA   H    H         0.000     -2.622    4.106   -0.768
 3SZ           NBA    N    N         0.000     -3.884    2.461   -0.811
 3SZ           CAP    C    CH2       0.000     -4.500    2.786    0.498
 3SZ           HAPA   H    H         0.000     -5.540    2.454    0.494
 3SZ           HAP    H    H         0.000     -4.464    3.867    0.649
 3SZ           SBC    S    ST        0.000     -4.598    1.346   -1.806
 3SZ           OAB    O    OS        0.000     -5.390    0.511   -0.971
 3SZ           OAC    O    OS        0.000     -3.571    0.847   -2.652
 3SZ           CAW    C    CR6       0.000     -5.722    2.217   -2.846
 3SZ           CAH    C    CR16      0.000     -5.291    2.720   -4.059
 3SZ           HAH    H    H         0.000     -4.263    2.577   -4.369
 3SZ           CAF    C    CR16      0.000     -6.169    3.405   -4.878
 3SZ           HAF    H    H         0.000     -5.828    3.797   -5.828
 3SZ           CAK    C    CR16      0.000     -7.032    2.398   -2.447
 3SZ           HAK    H    H         0.000     -7.369    2.005   -1.496
 3SZ           CAV    C    CR6       0.000     -7.917    3.086   -3.268
 3SZ           CAG    C    CR16      0.000     -7.481    3.589   -4.488
 3SZ           HAG    H    H         0.000     -8.168    4.124   -5.131
 3SZ           NAA    N    NH2       0.000     -9.243    3.270   -2.869
 3SZ           HNAB   H    H         0.000     -9.574    2.906   -1.978
 3SZ           HNAA   H    H         0.000     -9.900    3.773   -3.462
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
 3SZ      OAE    n/a    SBD    START
 3SZ      SBD    OAE    NBB    .
 3SZ      OAD    SBD    .      .
 3SZ      CAX    SBD    CAI    .
 3SZ      CAL    CAX    CAZ    .
 3SZ      HAL    CAL    .      .
 3SZ      CAZ    CAL    CAY    .
 3SZ      OAU    CAZ    CAO    .
 3SZ      CAO    OAU    HAO    .
 3SZ      HAOA   CAO    .      .
 3SZ      HAO    CAO    .      .
 3SZ      CAY    CAZ    CAJ    .
 3SZ      OAT    CAY    CAN    .
 3SZ      CAN    OAT    HAN    .
 3SZ      HANA   CAN    .      .
 3SZ      HAN    CAN    .      .
 3SZ      CAJ    CAY    HAJ    .
 3SZ      HAJ    CAJ    .      .
 3SZ      CAI    CAX    HAI    .
 3SZ      HAI    CAI    .      .
 3SZ      NBB    SBD    CAS    .
 3SZ      CAQ    NBB    CAM    .
 3SZ      HAQ    CAQ    .      .
 3SZ      HAQA   CAQ    .      .
 3SZ      CAM    CAQ    HAM    .
 3SZ      HAMA   CAM    .      .
 3SZ      HAM    CAM    .      .
 3SZ      CAS    NBB    CAR    .
 3SZ      HAS    CAS    .      .
 3SZ      HASA   CAS    .      .
 3SZ      CAR    CAS    NBA    .
 3SZ      HAR    CAR    .      .
 3SZ      HARA   CAR    .      .
 3SZ      NBA    CAR    SBC    .
 3SZ      CAP    NBA    HAP    .
 3SZ      HAPA   CAP    .      .
 3SZ      HAP    CAP    .      .
 3SZ      SBC    NBA    CAW    .
 3SZ      OAB    SBC    .      .
 3SZ      OAC    SBC    .      .
 3SZ      CAW    SBC    CAK    .
 3SZ      CAH    CAW    CAF    .
 3SZ      HAH    CAH    .      .
 3SZ      CAF    CAH    HAF    .
 3SZ      HAF    CAF    .      .
 3SZ      CAK    CAW    CAV    .
 3SZ      HAK    CAK    .      .
 3SZ      CAV    CAK    NAA    .
 3SZ      CAG    CAV    HAG    .
 3SZ      HAG    CAG    .      .
 3SZ      NAA    CAV    HNAA   .
 3SZ      HNAB   NAA    .      .
 3SZ      HNAA   NAA    .      END
 3SZ      CAF    CAG    .    ADD
 3SZ      CAI    CAJ    .    ADD
 3SZ      CAM    CAP    .    ADD
 3SZ      CAN    CAO    .    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
 3SZ      NAA    CAV       single      1.355    0.020
 3SZ      OAB    SBC       double      1.436    0.020
 3SZ      OAC    SBC       double      1.436    0.020
 3SZ      OAD    SBD       double      1.436    0.020
 3SZ      SBD    OAE       double      1.436    0.020
 3SZ      CAF    CAG       double      1.390    0.020
 3SZ      CAF    CAH       single      1.390    0.020
 3SZ      CAG    CAV       single      1.390    0.020
 3SZ      CAH    CAW       double      1.390    0.020
 3SZ      CAI    CAJ       double      1.390    0.020
 3SZ      CAI    CAX       single      1.390    0.020
 3SZ      CAJ    CAY       single      1.390    0.020
 3SZ      CAV    CAK       double      1.390    0.020
 3SZ      CAK    CAW       single      1.390    0.020
 3SZ      CAL    CAX       double      1.390    0.020
 3SZ      CAZ    CAL       single      1.390    0.020
 3SZ      CAM    CAP       single      1.524    0.020
 3SZ      CAM    CAQ       single      1.524    0.020
 3SZ      CAN    CAO       single      1.524    0.020
 3SZ      CAN    OAT       single      1.426    0.020
 3SZ      CAO    OAU       single      1.426    0.020
 3SZ      CAP    NBA       single      1.455    0.020
 3SZ      CAQ    NBB       single      1.455    0.020
 3SZ      CAR    CAS       single      1.524    0.020
 3SZ      NBA    CAR       single      1.455    0.020
 3SZ      CAS    NBB       single      1.455    0.020
 3SZ      OAT    CAY       single      1.370    0.020
 3SZ      OAU    CAZ       single      1.370    0.020
 3SZ      CAW    SBC       single      1.595    0.020
 3SZ      CAX    SBD       single      1.595    0.020
 3SZ      CAY    CAZ       double      1.487    0.020
 3SZ      SBC    NBA       single      1.520    0.020
 3SZ      NBB    SBD       single      1.520    0.020
 3SZ      HNAA   NAA       single      1.010    0.020
 3SZ      HNAB   NAA       single      1.010    0.020
 3SZ      HAF    CAF       single      1.083    0.020
 3SZ      HAG    CAG       single      1.083    0.020
 3SZ      HAH    CAH       single      1.083    0.020
 3SZ      HAI    CAI       single      1.083    0.020
 3SZ      HAJ    CAJ       single      1.083    0.020
 3SZ      HAK    CAK       single      1.083    0.020
 3SZ      HAL    CAL       single      1.083    0.020
 3SZ      HAM    CAM       single      1.092    0.020
 3SZ      HAMA   CAM       single      1.092    0.020
 3SZ      HAN    CAN       single      1.092    0.020
 3SZ      HANA   CAN       single      1.092    0.020
 3SZ      HAO    CAO       single      1.092    0.020
 3SZ      HAOA   CAO       single      1.092    0.020
 3SZ      HAP    CAP       single      1.092    0.020
 3SZ      HAPA   CAP       single      1.092    0.020
 3SZ      HAQ    CAQ       single      1.092    0.020
 3SZ      HAQA   CAQ       single      1.092    0.020
 3SZ      HAR    CAR       single      1.092    0.020
 3SZ      HARA   CAR       single      1.092    0.020
 3SZ      HAS    CAS       single      1.092    0.020
 3SZ      HASA   CAS       single      1.092    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
 3SZ      OAE    SBD    OAD     109.500    3.000
 3SZ      OAE    SBD    CAX     109.500    3.000
 3SZ      OAE    SBD    NBB     109.500    3.000
 3SZ      OAD    SBD    CAX     109.500    3.000
 3SZ      OAD    SBD    NBB     109.500    3.000
 3SZ      CAX    SBD    NBB     109.500    3.000
 3SZ      SBD    CAX    CAL     120.000    3.000
 3SZ      SBD    CAX    CAI     120.000    3.000
 3SZ      CAL    CAX    CAI     120.000    3.000
 3SZ      CAX    CAL    HAL     120.000    3.000
 3SZ      CAX    CAL    CAZ     120.000    3.000
 3SZ      HAL    CAL    CAZ     120.000    3.000
 3SZ      CAL    CAZ    OAU     120.000    3.000
 3SZ      CAL    CAZ    CAY     120.000    3.000
 3SZ      OAU    CAZ    CAY     120.000    3.000
 3SZ      CAZ    OAU    CAO     120.000    3.000
 3SZ      OAU    CAO    HAOA    109.470    3.000
 3SZ      OAU    CAO    HAO     109.470    3.000
 3SZ      OAU    CAO    CAN     109.470    3.000
 3SZ      HAOA   CAO    HAO     107.900    3.000
 3SZ      HAOA   CAO    CAN     109.470    3.000
 3SZ      HAO    CAO    CAN     109.470    3.000
 3SZ      CAZ    CAY    OAT     120.000    3.000
 3SZ      CAZ    CAY    CAJ     120.000    3.000
 3SZ      OAT    CAY    CAJ     120.000    3.000
 3SZ      CAY    OAT    CAN     120.000    3.000
 3SZ      OAT    CAN    HANA    109.470    3.000
 3SZ      OAT    CAN    HAN     109.470    3.000
 3SZ      OAT    CAN    CAO     109.470    3.000
 3SZ      HANA   CAN    HAN     107.900    3.000
 3SZ      HANA   CAN    CAO     109.470    3.000
 3SZ      HAN    CAN    CAO     109.470    3.000
 3SZ      CAY    CAJ    HAJ     120.000    3.000
 3SZ      CAY    CAJ    CAI     120.000    3.000
 3SZ      HAJ    CAJ    CAI     120.000    3.000
 3SZ      CAX    CAI    HAI     120.000    3.000
 3SZ      CAX    CAI    CAJ     120.000    3.000
 3SZ      HAI    CAI    CAJ     120.000    3.000
 3SZ      SBD    NBB    CAQ     120.000    3.000
 3SZ      SBD    NBB    CAS     120.000    3.000
 3SZ      CAQ    NBB    CAS     120.000    3.000
 3SZ      NBB    CAQ    HAQ     109.470    3.000
 3SZ      NBB    CAQ    HAQA    109.470    3.000
 3SZ      NBB    CAQ    CAM     105.000    3.000
 3SZ      HAQ    CAQ    HAQA    107.900    3.000
 3SZ      HAQ    CAQ    CAM     109.470    3.000
 3SZ      HAQA   CAQ    CAM     109.470    3.000
 3SZ      CAQ    CAM    HAMA    109.470    3.000
 3SZ      CAQ    CAM    HAM     109.470    3.000
 3SZ      CAQ    CAM    CAP     111.000    3.000
 3SZ      HAMA   CAM    HAM     107.900    3.000
 3SZ      HAMA   CAM    CAP     109.470    3.000
 3SZ      HAM    CAM    CAP     109.470    3.000
 3SZ      NBB    CAS    HAS     109.470    3.000
 3SZ      NBB    CAS    HASA    109.470    3.000
 3SZ      NBB    CAS    CAR     105.000    3.000
 3SZ      HAS    CAS    HASA    107.900    3.000
 3SZ      HAS    CAS    CAR     109.470    3.000
 3SZ      HASA   CAS    CAR     109.470    3.000
 3SZ      CAS    CAR    HAR     109.470    3.000
 3SZ      CAS    CAR    HARA    109.470    3.000
 3SZ      CAS    CAR    NBA     105.000    3.000
 3SZ      HAR    CAR    HARA    107.900    3.000
 3SZ      HAR    CAR    NBA     109.470    3.000
 3SZ      HARA   CAR    NBA     109.470    3.000
 3SZ      CAR    NBA    CAP     120.000    3.000
 3SZ      CAR    NBA    SBC     120.000    3.000
 3SZ      CAP    NBA    SBC     120.000    3.000
 3SZ      NBA    CAP    HAPA    109.470    3.000
 3SZ      NBA    CAP    HAP     109.470    3.000
 3SZ      NBA    CAP    CAM     105.000    3.000
 3SZ      HAPA   CAP    HAP     107.900    3.000
 3SZ      HAPA   CAP    CAM     109.470    3.000
 3SZ      HAP    CAP    CAM     109.470    3.000
 3SZ      NBA    SBC    OAB     109.500    3.000
 3SZ      NBA    SBC    OAC     109.500    3.000
 3SZ      NBA    SBC    CAW     109.500    3.000
 3SZ      OAB    SBC    OAC     109.500    3.000
 3SZ      OAB    SBC    CAW     109.500    3.000
 3SZ      OAC    SBC    CAW     109.500    3.000
 3SZ      SBC    CAW    CAH     120.000    3.000
 3SZ      SBC    CAW    CAK     120.000    3.000
 3SZ      CAH    CAW    CAK     120.000    3.000
 3SZ      CAW    CAH    HAH     120.000    3.000
 3SZ      CAW    CAH    CAF     120.000    3.000
 3SZ      HAH    CAH    CAF     120.000    3.000
 3SZ      CAH    CAF    HAF     120.000    3.000
 3SZ      CAH    CAF    CAG     120.000    3.000
 3SZ      HAF    CAF    CAG     120.000    3.000
 3SZ      CAW    CAK    HAK     120.000    3.000
 3SZ      CAW    CAK    CAV     120.000    3.000
 3SZ      HAK    CAK    CAV     120.000    3.000
 3SZ      CAK    CAV    CAG     120.000    3.000
 3SZ      CAK    CAV    NAA     120.000    3.000
 3SZ      CAG    CAV    NAA     120.000    3.000
 3SZ      CAV    CAG    HAG     120.000    3.000
 3SZ      CAV    CAG    CAF     120.000    3.000
 3SZ      HAG    CAG    CAF     120.000    3.000
 3SZ      CAV    NAA    HNAB    120.000    3.000
 3SZ      CAV    NAA    HNAA    120.000    3.000
 3SZ      HNAB   NAA    HNAA    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
 3SZ      var_1    OAE    SBD    CAX    CAI      -23.504   20.000   1
 3SZ      CONST_1  SBD    CAX    CAL    CAZ      180.000    0.000   0
 3SZ      CONST_2  CAX    CAL    CAZ    CAY        0.000    0.000   0
 3SZ      var_2    CAL    CAZ    OAU    CAO      150.000   20.000   1
 3SZ      var_3    CAZ    OAU    CAO    CAN       60.000   20.000   1
 3SZ      CONST_3  CAL    CAZ    CAY    CAJ        0.000    0.000   0
 3SZ      var_4    CAZ    CAY    OAT    CAN      -30.000   20.000   1
 3SZ      var_5    CAY    OAT    CAN    CAO       60.000   20.000   1
 3SZ      var_6    OAT    CAN    CAO    OAU      -60.000   20.000   3
 3SZ      CONST_4  CAZ    CAY    CAJ    CAI        0.000    0.000   0
 3SZ      CONST_5  SBD    CAX    CAI    CAJ      180.000    0.000   0
 3SZ      CONST_6  CAX    CAI    CAJ    CAY        0.000    0.000   0
 3SZ      var_7    OAE    SBD    NBB    CAS       23.482   20.000   1
 3SZ      var_8    SBD    NBB    CAQ    CAM      -86.403   20.000   1
 3SZ      var_9    NBB    CAQ    CAM    CAP      -78.335   20.000   3
 3SZ      var_10   CAQ    CAM    CAP    NBA       58.278   20.000   3
 3SZ      var_11   SBD    NBB    CAS    CAR      140.682   20.000   1
 3SZ      var_12   NBB    CAS    CAR    NBA      -39.352   20.000   3
 3SZ      var_13   CAS    CAR    NBA    SBC      -89.320   20.000   1
 3SZ      var_14   CAR    NBA    CAP    CAM      -77.525   20.000   1
 3SZ      var_15   CAR    NBA    SBC    CAW      -90.018   20.000   1
 3SZ      var_16   NBA    SBC    CAW    CAK      -89.934   20.000   1
 3SZ      CONST_7  SBC    CAW    CAH    CAF      180.000    0.000   0
 3SZ      CONST_8  CAW    CAH    CAF    CAG        0.000    0.000   0
 3SZ      CONST_9  CAH    CAF    CAG    CAV        0.000    0.000   0
 3SZ      CONST_10 SBC    CAW    CAK    CAV      180.000    0.000   0
 3SZ      CONST_11 CAW    CAK    CAV    NAA      180.000    0.000   0
 3SZ      CONST_12 CAK    CAV    CAG    CAF        0.000    0.000   0
 3SZ      CONST_13 CAK    CAV    NAA    HNAA    -179.995    0.000   0
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
 3SZ      chir_01  SBC    OAB    OAC    CAW       negativ
 3SZ      chir_02  SBD    OAD    OAE    CAX       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
 3SZ      plan-1    NAA       0.020
 3SZ      plan-1    CAV       0.020
 3SZ      plan-1    HNAA      0.020
 3SZ      plan-1    HNAB      0.020
 3SZ      plan-2    CAF       0.020
 3SZ      plan-2    CAG       0.020
 3SZ      plan-2    CAH       0.020
 3SZ      plan-2    HAF       0.020
 3SZ      plan-2    CAK       0.020
 3SZ      plan-2    CAV       0.020
 3SZ      plan-2    CAW       0.020
 3SZ      plan-2    HAG       0.020
 3SZ      plan-2    HAH       0.020
 3SZ      plan-2    HAK       0.020
 3SZ      plan-2    NAA       0.020
 3SZ      plan-2    SBC       0.020
 3SZ      plan-2    HNAB      0.020
 3SZ      plan-2    HNAA      0.020
 3SZ      plan-3    CAI       0.020
 3SZ      plan-3    CAJ       0.020
 3SZ      plan-3    CAX       0.020
 3SZ      plan-3    HAI       0.020
 3SZ      plan-3    CAL       0.020
 3SZ      plan-3    CAY       0.020
 3SZ      plan-3    CAZ       0.020
 3SZ      plan-3    HAJ       0.020
 3SZ      plan-3    HAL       0.020
 3SZ      plan-3    SBD       0.020
 3SZ      plan-3    OAT       0.020
 3SZ      plan-3    OAU       0.020
 3SZ      plan-4    NBA       0.020
 3SZ      plan-4    CAP       0.020
 3SZ      plan-4    CAR       0.020
 3SZ      plan-4    SBC       0.020
 3SZ      plan-5    NBB       0.020
 3SZ      plan-5    CAQ       0.020
 3SZ      plan-5    CAS       0.020
 3SZ      plan-5    SBD       0.020
# ------------------------------------------------------
