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
ZYP      ZYP '5-(1,1-dioxido-1,2-thiazinan-2-yl)-N' non-polymer        49  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYP
#
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
 ZYP           FAE    F    F         0.000      0.000    0.000    0.000
 ZYP           CAV    C    CR6       0.000     -1.128    0.741    0.047
 ZYP           CAH    C    CR16      0.000     -1.675    1.246   -1.121
 ZYP           HAH    H    H         0.000     -1.198    1.046   -2.073
 ZYP           CAI    C    CR16      0.000     -1.738    0.999    1.262
 ZYP           HAI    H    H         0.000     -1.311    0.606    2.177
 ZYP           CAK    C    CR16      0.000     -2.893    1.757    1.309
 ZYP           HAK    H    H         0.000     -3.371    1.958    2.260
 ZYP           CAW    C    CR6       0.000     -3.438    2.259    0.142
 ZYP           CAJ    C    CR16      0.000     -2.829    2.003   -1.073
 ZYP           HAJ    H    H         0.000     -3.257    2.397   -1.986
 ZYP           CAP    C    CH2       0.000     -4.697    3.086    0.194
 ZYP           HAP    H    H         0.000     -4.693    3.805   -0.627
 ZYP           HAPA   H    H         0.000     -4.741    3.621    1.145
 ZYP           NAT    N    NH1       0.000     -5.863    2.208    0.071
 ZYP           HNAT   H    H         0.000     -5.736    1.211   -0.030
 ZYP           CAU    C    C         0.000     -7.105    2.731    0.093
 ZYP           OAA    O    O         0.000     -7.258    3.931    0.213
 ZYP           CAY    C    CR6       0.000     -8.280    1.846   -0.031
 ZYP           CAX    C    CR6       0.000     -9.547    2.408   -0.006
 ZYP           OAD    O    OH1       0.000     -9.702    3.749    0.129
 ZYP           HOAD   H    H         0.000     -9.714    4.160   -0.745
 ZYP           CBB    C    CR66      0.000    -10.678    1.565   -0.124
 ZYP           NAR    N    NRD6      0.000    -11.920    2.045   -0.107
 ZYP           CAG    C    CR16      0.000    -12.957    1.248   -0.218
 ZYP           HAG    H    H         0.000    -13.953    1.673   -0.201
 ZYP           CBA    C    CR66      0.000    -10.457    0.173   -0.262
 ZYP           CAL    C    CR16      0.000    -11.559   -0.685   -0.381
 ZYP           HAL    H    H         0.000    -11.424   -1.754   -0.486
 ZYP           CAF    C    CR16      0.000    -12.811   -0.129   -0.358
 ZYP           HAF    H    H         0.000    -13.685   -0.761   -0.449
 ZYP           CAZ    C    CR6       0.000     -9.084   -0.322   -0.277
 ZYP           NAS    N    NRD6      0.000     -8.087    0.530   -0.163
 ZYP           NBC    N    N         0.000     -8.832   -1.678   -0.411
 ZYP           CAO    C    CH2       0.000     -8.719   -2.300   -1.740
 ZYP           HAO    H    H         0.000     -8.816   -1.532   -2.510
 ZYP           HAOA   H    H         0.000     -9.511   -3.040   -1.864
 ZYP           CAM    C    CH2       0.000     -7.358   -2.982   -1.867
 ZYP           HAMA   H    H         0.000     -6.575   -2.245   -1.673
 ZYP           HAM    H    H         0.000     -7.250   -3.366   -2.884
 ZYP           SBD    S    ST        0.000     -8.651   -2.652    0.926
 ZYP           OAB    O    OS        0.000     -8.442   -1.747    2.001
 ZYP           OAC    O    OS        0.000     -9.782   -3.514    0.896
 ZYP           CAQ    C    CH2       0.000     -7.128   -3.575    0.553
 ZYP           HAQ    H    H         0.000     -7.010   -4.400    1.259
 ZYP           HAQA   H    H         0.000     -6.264   -2.912    0.622
 ZYP           CAN    C    CH2       0.000     -7.235   -4.132   -0.872
 ZYP           HANA   H    H         0.000     -8.116   -4.773   -0.943
 ZYP           HAN    H    H         0.000     -6.341   -4.717   -1.098
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
 ZYP      FAE    n/a    CAV    START
 ZYP      CAV    FAE    CAI    .
 ZYP      CAH    CAV    HAH    .
 ZYP      HAH    CAH    .      .
 ZYP      CAI    CAV    CAK    .
 ZYP      HAI    CAI    .      .
 ZYP      CAK    CAI    CAW    .
 ZYP      HAK    CAK    .      .
 ZYP      CAW    CAK    CAP    .
 ZYP      CAJ    CAW    HAJ    .
 ZYP      HAJ    CAJ    .      .
 ZYP      CAP    CAW    NAT    .
 ZYP      HAP    CAP    .      .
 ZYP      HAPA   CAP    .      .
 ZYP      NAT    CAP    CAU    .
 ZYP      HNAT   NAT    .      .
 ZYP      CAU    NAT    CAY    .
 ZYP      OAA    CAU    .      .
 ZYP      CAY    CAU    CAX    .
 ZYP      CAX    CAY    CBB    .
 ZYP      OAD    CAX    HOAD   .
 ZYP      HOAD   OAD    .      .
 ZYP      CBB    CAX    CBA    .
 ZYP      NAR    CBB    CAG    .
 ZYP      CAG    NAR    HAG    .
 ZYP      HAG    CAG    .      .
 ZYP      CBA    CBB    CAZ    .
 ZYP      CAL    CBA    CAF    .
 ZYP      HAL    CAL    .      .
 ZYP      CAF    CAL    HAF    .
 ZYP      HAF    CAF    .      .
 ZYP      CAZ    CBA    NBC    .
 ZYP      NAS    CAZ    .      .
 ZYP      NBC    CAZ    SBD    .
 ZYP      CAO    NBC    CAM    .
 ZYP      HAO    CAO    .      .
 ZYP      HAOA   CAO    .      .
 ZYP      CAM    CAO    HAM    .
 ZYP      HAMA   CAM    .      .
 ZYP      HAM    CAM    .      .
 ZYP      SBD    NBC    CAQ    .
 ZYP      OAB    SBD    .      .
 ZYP      OAC    SBD    .      .
 ZYP      CAQ    SBD    CAN    .
 ZYP      HAQ    CAQ    .      .
 ZYP      HAQA   CAQ    .      .
 ZYP      CAN    CAQ    HAN    .
 ZYP      HANA   CAN    .      .
 ZYP      HAN    CAN    .      END
 ZYP      CAF    CAG    .    ADD
 ZYP      CAH    CAJ    .    ADD
 ZYP      CAM    CAN    .    ADD
 ZYP      NAS    CAY    .    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
 ZYP      OAA    CAU       double      1.220    0.020
 ZYP      OAB    SBD       double      1.436    0.020
 ZYP      OAC    SBD       double      1.436    0.020
 ZYP      OAD    CAX       single      1.362    0.020
 ZYP      CAV    FAE       single      1.345    0.020
 ZYP      CAF    CAG       double      1.390    0.020
 ZYP      CAF    CAL       single      1.390    0.020
 ZYP      CAG    NAR       single      1.337    0.020
 ZYP      CAH    CAJ       double      1.390    0.020
 ZYP      CAH    CAV       single      1.390    0.020
 ZYP      CAK    CAI       single      1.390    0.020
 ZYP      CAI    CAV       double      1.390    0.020
 ZYP      CAJ    CAW       single      1.390    0.020
 ZYP      CAW    CAK       double      1.390    0.020
 ZYP      CAL    CBA       double      1.390    0.020
 ZYP      CAM    CAN       single      1.524    0.020
 ZYP      CAM    CAO       single      1.524    0.020
 ZYP      CAN    CAQ       single      1.524    0.020
 ZYP      CAO    NBC       single      1.455    0.020
 ZYP      NAT    CAP       single      1.450    0.020
 ZYP      CAP    CAW       single      1.511    0.020
 ZYP      CAQ    SBD       single      1.662    0.020
 ZYP      NAR    CBB       double      1.350    0.020
 ZYP      NAS    CAY       single      1.350    0.020
 ZYP      NAS    CAZ       double      1.350    0.020
 ZYP      CAU    NAT       single      1.330    0.020
 ZYP      CAY    CAU       single      1.500    0.020
 ZYP      CAX    CAY       double      1.487    0.020
 ZYP      CBB    CAX       single      1.490    0.020
 ZYP      CAZ    CBA       single      1.490    0.020
 ZYP      NBC    CAZ       single      1.400    0.020
 ZYP      CBA    CBB       single      1.490    0.020
 ZYP      SBD    NBC       single      1.520    0.020
 ZYP      HOAD   OAD       single      0.967    0.020
 ZYP      HAF    CAF       single      1.083    0.020
 ZYP      HAG    CAG       single      1.083    0.020
 ZYP      HAH    CAH       single      1.083    0.020
 ZYP      HAI    CAI       single      1.083    0.020
 ZYP      HAJ    CAJ       single      1.083    0.020
 ZYP      HAK    CAK       single      1.083    0.020
 ZYP      HAL    CAL       single      1.083    0.020
 ZYP      HAM    CAM       single      1.092    0.020
 ZYP      HAMA   CAM       single      1.092    0.020
 ZYP      HAN    CAN       single      1.092    0.020
 ZYP      HANA   CAN       single      1.092    0.020
 ZYP      HAO    CAO       single      1.092    0.020
 ZYP      HAOA   CAO       single      1.092    0.020
 ZYP      HAP    CAP       single      1.092    0.020
 ZYP      HAPA   CAP       single      1.092    0.020
 ZYP      HAQ    CAQ       single      1.092    0.020
 ZYP      HAQA   CAQ       single      1.092    0.020
 ZYP      HNAT   NAT       single      1.010    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
 ZYP      FAE    CAV    CAH     120.000    3.000
 ZYP      FAE    CAV    CAI     120.000    3.000
 ZYP      CAH    CAV    CAI     120.000    3.000
 ZYP      CAV    CAH    HAH     120.000    3.000
 ZYP      CAV    CAH    CAJ     120.000    3.000
 ZYP      HAH    CAH    CAJ     120.000    3.000
 ZYP      CAV    CAI    HAI     120.000    3.000
 ZYP      CAV    CAI    CAK     120.000    3.000
 ZYP      HAI    CAI    CAK     120.000    3.000
 ZYP      CAI    CAK    HAK     120.000    3.000
 ZYP      CAI    CAK    CAW     120.000    3.000
 ZYP      HAK    CAK    CAW     120.000    3.000
 ZYP      CAK    CAW    CAJ     120.000    3.000
 ZYP      CAK    CAW    CAP     120.000    3.000
 ZYP      CAJ    CAW    CAP     120.000    3.000
 ZYP      CAW    CAJ    HAJ     120.000    3.000
 ZYP      CAW    CAJ    CAH     120.000    3.000
 ZYP      HAJ    CAJ    CAH     120.000    3.000
 ZYP      CAW    CAP    HAP     109.470    3.000
 ZYP      CAW    CAP    HAPA    109.470    3.000
 ZYP      CAW    CAP    NAT     109.500    3.000
 ZYP      HAP    CAP    HAPA    107.900    3.000
 ZYP      HAP    CAP    NAT     109.470    3.000
 ZYP      HAPA   CAP    NAT     109.470    3.000
 ZYP      CAP    NAT    HNAT    118.500    3.000
 ZYP      CAP    NAT    CAU     121.500    3.000
 ZYP      HNAT   NAT    CAU     120.000    3.000
 ZYP      NAT    CAU    OAA     123.000    3.000
 ZYP      NAT    CAU    CAY     120.000    3.000
 ZYP      OAA    CAU    CAY     120.500    3.000
 ZYP      CAU    CAY    CAX     120.000    3.000
 ZYP      CAU    CAY    NAS     120.000    3.000
 ZYP      CAX    CAY    NAS     120.000    3.000
 ZYP      CAY    CAX    OAD     120.000    3.000
 ZYP      CAY    CAX    CBB     120.000    3.000
 ZYP      OAD    CAX    CBB     120.000    3.000
 ZYP      CAX    OAD    HOAD    109.470    3.000
 ZYP      CAX    CBB    NAR     120.000    3.000
 ZYP      CAX    CBB    CBA     120.000    3.000
 ZYP      NAR    CBB    CBA     120.000    3.000
 ZYP      CBB    NAR    CAG     120.000    3.000
 ZYP      NAR    CAG    HAG     120.000    3.000
 ZYP      NAR    CAG    CAF     120.000    3.000
 ZYP      HAG    CAG    CAF     120.000    3.000
 ZYP      CBB    CBA    CAL     120.000    3.000
 ZYP      CBB    CBA    CAZ     120.000    3.000
 ZYP      CAL    CBA    CAZ     120.000    3.000
 ZYP      CBA    CAL    HAL     120.000    3.000
 ZYP      CBA    CAL    CAF     120.000    3.000
 ZYP      HAL    CAL    CAF     120.000    3.000
 ZYP      CAL    CAF    HAF     120.000    3.000
 ZYP      CAL    CAF    CAG     120.000    3.000
 ZYP      HAF    CAF    CAG     120.000    3.000
 ZYP      CBA    CAZ    NAS     120.000    3.000
 ZYP      CBA    CAZ    NBC     120.000    3.000
 ZYP      NAS    CAZ    NBC     120.000    3.000
 ZYP      CAZ    NAS    CAY     120.000    3.000
 ZYP      CAZ    NBC    CAO     120.000    3.000
 ZYP      CAZ    NBC    SBD     120.000    3.000
 ZYP      CAO    NBC    SBD     120.000    3.000
 ZYP      NBC    CAO    HAO     109.470    3.000
 ZYP      NBC    CAO    HAOA    109.470    3.000
 ZYP      NBC    CAO    CAM     105.000    3.000
 ZYP      HAO    CAO    HAOA    107.900    3.000
 ZYP      HAO    CAO    CAM     109.470    3.000
 ZYP      HAOA   CAO    CAM     109.470    3.000
 ZYP      CAO    CAM    HAMA    109.470    3.000
 ZYP      CAO    CAM    HAM     109.470    3.000
 ZYP      CAO    CAM    CAN     111.000    3.000
 ZYP      HAMA   CAM    HAM     107.900    3.000
 ZYP      HAMA   CAM    CAN     109.470    3.000
 ZYP      HAM    CAM    CAN     109.470    3.000
 ZYP      NBC    SBD    OAB     109.500    3.000
 ZYP      NBC    SBD    OAC     109.500    3.000
 ZYP      NBC    SBD    CAQ     109.500    3.000
 ZYP      OAB    SBD    OAC     109.500    3.000
 ZYP      OAB    SBD    CAQ     109.500    3.000
 ZYP      OAC    SBD    CAQ     109.500    3.000
 ZYP      SBD    CAQ    HAQ     109.500    3.000
 ZYP      SBD    CAQ    HAQA    109.500    3.000
 ZYP      SBD    CAQ    CAN     109.500    3.000
 ZYP      HAQ    CAQ    HAQA    107.900    3.000
 ZYP      HAQ    CAQ    CAN     109.470    3.000
 ZYP      HAQA   CAQ    CAN     109.470    3.000
 ZYP      CAQ    CAN    HANA    109.470    3.000
 ZYP      CAQ    CAN    HAN     109.470    3.000
 ZYP      CAQ    CAN    CAM     111.000    3.000
 ZYP      HANA   CAN    HAN     107.900    3.000
 ZYP      HANA   CAN    CAM     109.470    3.000
 ZYP      HAN    CAN    CAM     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
 ZYP      CONST_1  FAE    CAV    CAH    CAJ      180.000    0.000   0
 ZYP      CONST_2  CAV    CAH    CAJ    CAW        0.000    0.000   0
 ZYP      CONST_3  FAE    CAV    CAI    CAK      180.000    0.000   0
 ZYP      CONST_4  CAV    CAI    CAK    CAW        0.000    0.000   0
 ZYP      CONST_5  CAI    CAK    CAW    CAP      180.000    0.000   0
 ZYP      CONST_6  CAK    CAW    CAJ    CAH        0.000    0.000   0
 ZYP      var_1    CAK    CAW    CAP    NAT      -90.042   20.000   2
 ZYP      var_2    CAW    CAP    NAT    CAU      179.969   20.000   3
 ZYP      CONST_7  CAP    NAT    CAU    CAY      180.000    0.000   0
 ZYP      var_3    NAT    CAU    CAY    CAX     -179.971   20.000   1
 ZYP      CONST_8  CAU    CAY    CAX    CBB      180.000    0.000   0
 ZYP      var_4    CAY    CAX    OAD    HOAD      89.984   20.000   1
 ZYP      CONST_9  CAY    CAX    CBB    CBA        0.000    0.000   0
 ZYP      CONST_10 CAX    CBB    NAR    CAG      180.000    0.000   0
 ZYP      CONST_11 CBB    NAR    CAG    CAF        0.000    0.000   0
 ZYP      CONST_12 CAX    CBB    CBA    CAZ        0.000    0.000   0
 ZYP      CONST_13 CBB    CBA    CAL    CAF        0.000    0.000   0
 ZYP      CONST_14 CBA    CAL    CAF    CAG        0.000    0.000   0
 ZYP      CONST_15 CAL    CAF    CAG    NAR        0.000    0.000   0
 ZYP      CONST_16 CBB    CBA    CAZ    NBC      180.000    0.000   0
 ZYP      CONST_17 CBA    CAZ    NAS    CAY        0.000    0.000   0
 ZYP      CONST_18 CAZ    NAS    CAY    CAU      180.000    0.000   0
 ZYP      var_5    CBA    CAZ    NBC    SBD      -92.587   20.000   1
 ZYP      var_6    CAZ    NBC    CAO    CAM      120.000   20.000   1
 ZYP      var_7    NBC    CAO    CAM    CAN       60.000   20.000   3
 ZYP      var_8    CAO    CAM    CAN    CAQ      -60.000   20.000   3
 ZYP      var_9    CAZ    NBC    SBD    CAQ     -120.000   20.000   1
 ZYP      var_10   NBC    SBD    CAQ    CAN      -60.000   20.000   1
 ZYP      var_11   SBD    CAQ    CAN    CAM       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
 ZYP      chir_01  SBD    OAB    OAC    CAQ       positiv
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
 ZYP      plan-1    CAF       0.020
 ZYP      plan-1    CAG       0.020
 ZYP      plan-1    CAL       0.020
 ZYP      plan-1    HAF       0.020
 ZYP      plan-1    NAR       0.020
 ZYP      plan-1    HAG       0.020
 ZYP      plan-1    CBA       0.020
 ZYP      plan-1    HAL       0.020
 ZYP      plan-1    CBB       0.020
 ZYP      plan-1    NAS       0.020
 ZYP      plan-1    CAY       0.020
 ZYP      plan-1    CAZ       0.020
 ZYP      plan-1    CAX       0.020
 ZYP      plan-1    OAD       0.020
 ZYP      plan-1    CAU       0.020
 ZYP      plan-1    NBC       0.020
 ZYP      plan-2    CAH       0.020
 ZYP      plan-2    CAJ       0.020
 ZYP      plan-2    CAV       0.020
 ZYP      plan-2    HAH       0.020
 ZYP      plan-2    CAI       0.020
 ZYP      plan-2    CAK       0.020
 ZYP      plan-2    CAW       0.020
 ZYP      plan-2    HAI       0.020
 ZYP      plan-2    HAJ       0.020
 ZYP      plan-2    HAK       0.020
 ZYP      plan-2    FAE       0.020
 ZYP      plan-2    CAP       0.020
 ZYP      plan-3    NAT       0.020
 ZYP      plan-3    CAP       0.020
 ZYP      plan-3    CAU       0.020
 ZYP      plan-3    HNAT      0.020
 ZYP      plan-4    CAU       0.020
 ZYP      plan-4    OAA       0.020
 ZYP      plan-4    NAT       0.020
 ZYP      plan-4    CAY       0.020
 ZYP      plan-4    HNAT      0.020
 ZYP      plan-5    NBC       0.020
 ZYP      plan-5    CAO       0.020
 ZYP      plan-5    CAZ       0.020
 ZYP      plan-5    SBD       0.020
# ------------------------------------------------------
