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
DRW      DRW '(3S,4R,5S)-5-[(1S,2R)-1-formyl-2-hyd' non-polymer        54  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRW
#
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
 DRW           OAH    O    OC       -0.500      0.000    0.000    0.000
 DRW           CAR    C    C         0.000     -1.070    0.004    0.648
 DRW           OAE    O    OC       -0.500     -1.708    1.070    0.793
 DRW           CAS    C    CH1       0.000     -1.589   -1.274    1.254
 DRW           HAS    H    H         0.000     -2.022   -1.080    2.245
 DRW           CAZ    C    CH1       0.000     -2.638   -1.923    0.326
 DRW           HAZ    H    H         0.000     -3.412   -2.430    0.919
 DRW           CAU    C    CH1       0.000     -1.850   -2.947   -0.515
 DRW           HAU    H    H         0.000     -1.915   -2.695   -1.583
 DRW           CAB    C    CH3       0.000     -2.383   -4.361   -0.269
 DRW           HABB   H    H         0.000     -3.371   -4.437   -0.644
 DRW           HABA   H    H         0.000     -1.763   -5.064   -0.762
 DRW           HAB    H    H         0.000     -2.385   -4.562    0.772
 DRW           CAY    C    CH1       0.000     -0.390   -2.832   -0.024
 DRW           HAY    H    H         0.000      0.178   -2.146   -0.667
 DRW           NAN    N    NH1       0.000     -0.502   -2.281    1.351
 DRW           HNAN   H    H         0.000      0.039   -2.534    2.166
 DRW           CAX    C    CH1       0.000      0.272   -4.210    0.005
 DRW           HAX    H    H         0.000      0.152   -4.695   -0.973
 DRW           CAJ    C    C1        0.000     -0.376   -5.058    1.068
 DRW           HAJ    H    H         0.000     -0.455   -4.689    2.077
 DRW           OAD    O    O         0.000     -0.806   -6.152    0.791
 DRW           CAT    C    CH1       0.000      1.763   -4.052    0.317
 DRW           HAT    H    H         0.000      1.883   -3.567    1.295
 DRW           OAI    O    OH1       0.000      2.378   -3.248   -0.692
 DRW           HOAI   H    H         0.000      2.272   -3.676   -1.553
 DRW           CAA    C    CH3       0.000      2.426   -5.431    0.346
 DRW           HAAB   H    H         0.000      1.971   -6.028    1.094
 DRW           HAAA   H    H         0.000      2.311   -5.900   -0.597
 DRW           HAA    H    H         0.000      3.458   -5.323    0.562
 DRW           SAQ    S    S2        0.000     -3.388   -0.669   -0.750
 DRW           CAW    C    CH1       0.000     -4.303    0.376    0.417
 DRW           HAW    H    H         0.000     -3.629    0.755    1.199
 DRW           CAK    C    CH2       0.000     -5.462   -0.416    1.049
 DRW           HAKA   H    H         0.000     -5.377   -0.420    2.138
 DRW           HAK    H    H         0.000     -5.471   -1.445    0.682
 DRW           CAM    C    CH2       0.000     -4.975    1.551   -0.328
 DRW           HAM    H    H         0.000     -5.131    1.342   -1.388
 DRW           HAMA   H    H         0.000     -4.423    2.488   -0.220
 DRW           CAV    C    CH1       0.000     -6.347    1.674    0.384
 DRW           HAV    H    H         0.000     -6.248    2.235    1.323
 DRW           NAO    N    NH1       0.000     -6.716    0.261    0.653
 DRW           HNAO   H    H         0.000     -7.635   -0.153    0.581
 DRW           CAL    C    CH2       0.000     -7.375    2.335   -0.536
 DRW           HAL    H    H         0.000     -7.431    1.781   -1.475
 DRW           HALA   H    H         0.000     -7.072    3.364   -0.739
 DRW           NAP    N    NH1       0.000     -8.686    2.330    0.115
 DRW           HNAP   H    H         0.000     -8.849    1.739    0.917
 DRW           SBA    S    ST        0.000     -9.903    3.294   -0.464
 DRW           OAF    O    OS        0.000     -9.343    4.589   -0.631
 DRW           OAG    O    OS        0.000    -11.040    3.038    0.349
 DRW           NAC    N    NH2       0.000    -10.281    2.748   -1.981
 DRW           HNAA   H    H         0.000     -9.789    1.954   -2.388
 DRW           HNAC   H    H         0.000    -11.011    3.198   -2.532
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
 DRW      OAH    n/a    CAR    START
 DRW      CAR    OAH    CAS    .
 DRW      OAE    CAR    .      .
 DRW      CAS    CAR    CAZ    .
 DRW      HAS    CAS    .      .
 DRW      CAZ    CAS    SAQ    .
 DRW      HAZ    CAZ    .      .
 DRW      CAU    CAZ    CAY    .
 DRW      HAU    CAU    .      .
 DRW      CAB    CAU    HAB    .
 DRW      HABB   CAB    .      .
 DRW      HABA   CAB    .      .
 DRW      HAB    CAB    .      .
 DRW      CAY    CAU    CAX    .
 DRW      HAY    CAY    .      .
 DRW      NAN    CAY    HNAN   .
 DRW      HNAN   NAN    .      .
 DRW      CAX    CAY    CAT    .
 DRW      HAX    CAX    .      .
 DRW      CAJ    CAX    OAD    .
 DRW      HAJ    CAJ    .      .
 DRW      OAD    CAJ    .      .
 DRW      CAT    CAX    CAA    .
 DRW      HAT    CAT    .      .
 DRW      OAI    CAT    HOAI   .
 DRW      HOAI   OAI    .      .
 DRW      CAA    CAT    HAA    .
 DRW      HAAB   CAA    .      .
 DRW      HAAA   CAA    .      .
 DRW      HAA    CAA    .      .
 DRW      SAQ    CAZ    CAW    .
 DRW      CAW    SAQ    CAM    .
 DRW      HAW    CAW    .      .
 DRW      CAK    CAW    HAK    .
 DRW      HAKA   CAK    .      .
 DRW      HAK    CAK    .      .
 DRW      CAM    CAW    CAV    .
 DRW      HAM    CAM    .      .
 DRW      HAMA   CAM    .      .
 DRW      CAV    CAM    CAL    .
 DRW      HAV    CAV    .      .
 DRW      NAO    CAV    HNAO   .
 DRW      HNAO   NAO    .      .
 DRW      CAL    CAV    NAP    .
 DRW      HAL    CAL    .      .
 DRW      HALA   CAL    .      .
 DRW      NAP    CAL    SBA    .
 DRW      HNAP   NAP    .      .
 DRW      SBA    NAP    NAC    .
 DRW      OAF    SBA    .      .
 DRW      OAG    SBA    .      .
 DRW      NAC    SBA    HNAC   .
 DRW      HNAA   NAC    .      .
 DRW      HNAC   NAC    .      END
 DRW      CAK    NAO    .    ADD
 DRW      NAN    CAS    .    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
 DRW      CAA    CAT       single      1.524    0.020
 DRW      HAA    CAA       single      1.059    0.020
 DRW      HAAA   CAA       single      1.059    0.020
 DRW      HAAB   CAA       single      1.059    0.020
 DRW      CAB    CAU       single      1.524    0.020
 DRW      HAB    CAB       single      1.059    0.020
 DRW      HABA   CAB       single      1.059    0.020
 DRW      HABB   CAB       single      1.059    0.020
 DRW      NAC    SBA       single      1.600    0.020
 DRW      HNAC   NAC       single      1.010    0.020
 DRW      HNAA   NAC       single      1.010    0.020
 DRW      OAD    CAJ       double      1.220    0.020
 DRW      OAE    CAR       deloc       1.250    0.020
 DRW      OAF    SBA       double      1.436    0.020
 DRW      OAG    SBA       double      1.436    0.020
 DRW      CAR    OAH       deloc       1.250    0.020
 DRW      OAI    CAT       single      1.432    0.020
 DRW      HOAI   OAI       single      0.967    0.020
 DRW      CAJ    CAX       single      1.510    0.020
 DRW      HAJ    CAJ       single      1.077    0.020
 DRW      CAK    NAO       single      1.450    0.020
 DRW      CAK    CAW       single      1.524    0.020
 DRW      HAK    CAK       single      1.092    0.020
 DRW      HAKA   CAK       single      1.092    0.020
 DRW      NAP    CAL       single      1.450    0.020
 DRW      CAL    CAV       single      1.524    0.020
 DRW      HAL    CAL       single      1.092    0.020
 DRW      HALA   CAL       single      1.092    0.020
 DRW      CAV    CAM       single      1.524    0.020
 DRW      CAM    CAW       single      1.524    0.020
 DRW      HAM    CAM       single      1.092    0.020
 DRW      HAMA   CAM       single      1.092    0.020
 DRW      NAN    CAS       single      1.450    0.020
 DRW      NAN    CAY       single      1.450    0.020
 DRW      HNAN   NAN       single      1.010    0.020
 DRW      NAO    CAV       single      1.450    0.020
 DRW      HNAO   NAO       single      1.010    0.020
 DRW      SBA    NAP       single      1.600    0.020
 DRW      HNAP   NAP       single      1.010    0.020
 DRW      SAQ    CAZ       single      1.765    0.020
 DRW      CAW    SAQ       single      1.765    0.020
 DRW      CAS    CAR       single      1.500    0.020
 DRW      CAZ    CAS       single      1.524    0.020
 DRW      HAS    CAS       single      1.099    0.020
 DRW      CAT    CAX       single      1.524    0.020
 DRW      HAT    CAT       single      1.099    0.020
 DRW      CAU    CAZ       single      1.524    0.020
 DRW      CAY    CAU       single      1.524    0.020
 DRW      HAU    CAU       single      1.099    0.020
 DRW      HAV    CAV       single      1.099    0.020
 DRW      HAW    CAW       single      1.099    0.020
 DRW      CAX    CAY       single      1.524    0.020
 DRW      HAX    CAX       single      1.099    0.020
 DRW      HAY    CAY       single      1.099    0.020
 DRW      HAZ    CAZ       single      1.099    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
 DRW      OAH    CAR    OAE     123.000    3.000
 DRW      OAH    CAR    CAS     118.500    3.000
 DRW      OAE    CAR    CAS     118.500    3.000
 DRW      CAR    CAS    HAS     108.810    3.000
 DRW      CAR    CAS    CAZ     109.470    3.000
 DRW      CAR    CAS    NAN     111.600    3.000
 DRW      HAS    CAS    CAZ     108.340    3.000
 DRW      HAS    CAS    NAN     108.550    3.000
 DRW      CAZ    CAS    NAN     110.000    3.000
 DRW      CAS    CAZ    HAZ     108.340    3.000
 DRW      CAS    CAZ    CAU     111.000    3.000
 DRW      CAS    CAZ    SAQ     109.500    3.000
 DRW      HAZ    CAZ    CAU     108.340    3.000
 DRW      HAZ    CAZ    SAQ     109.500    3.000
 DRW      CAU    CAZ    SAQ     109.500    3.000
 DRW      CAZ    CAU    HAU     108.340    3.000
 DRW      CAZ    CAU    CAB     111.000    3.000
 DRW      CAZ    CAU    CAY     111.000    3.000
 DRW      HAU    CAU    CAB     108.340    3.000
 DRW      HAU    CAU    CAY     108.340    3.000
 DRW      CAB    CAU    CAY     111.000    3.000
 DRW      CAU    CAB    HABB    109.470    3.000
 DRW      CAU    CAB    HABA    109.470    3.000
 DRW      CAU    CAB    HAB     109.470    3.000
 DRW      HABB   CAB    HABA    109.470    3.000
 DRW      HABB   CAB    HAB     109.470    3.000
 DRW      HABA   CAB    HAB     109.470    3.000
 DRW      CAU    CAY    HAY     108.340    3.000
 DRW      CAU    CAY    NAN     110.000    3.000
 DRW      CAU    CAY    CAX     111.000    3.000
 DRW      HAY    CAY    NAN     108.550    3.000
 DRW      HAY    CAY    CAX     108.340    3.000
 DRW      NAN    CAY    CAX     110.000    3.000
 DRW      CAY    NAN    HNAN    118.500    3.000
 DRW      CAY    NAN    CAS     120.000    3.000
 DRW      HNAN   NAN    CAS     118.500    3.000
 DRW      CAY    CAX    HAX     108.340    3.000
 DRW      CAY    CAX    CAJ     109.470    3.000
 DRW      CAY    CAX    CAT     111.000    3.000
 DRW      HAX    CAX    CAJ     108.810    3.000
 DRW      HAX    CAX    CAT     108.340    3.000
 DRW      CAJ    CAX    CAT     109.470    3.000
 DRW      CAX    CAJ    HAJ     120.000    3.000
 DRW      CAX    CAJ    OAD     120.500    3.000
 DRW      HAJ    CAJ    OAD     123.000    3.000
 DRW      CAX    CAT    HAT     108.340    3.000
 DRW      CAX    CAT    OAI     109.470    3.000
 DRW      CAX    CAT    CAA     111.000    3.000
 DRW      HAT    CAT    OAI     109.470    3.000
 DRW      HAT    CAT    CAA     108.340    3.000
 DRW      OAI    CAT    CAA     109.470    3.000
 DRW      CAT    OAI    HOAI    109.470    3.000
 DRW      CAT    CAA    HAAB    109.470    3.000
 DRW      CAT    CAA    HAAA    109.470    3.000
 DRW      CAT    CAA    HAA     109.470    3.000
 DRW      HAAB   CAA    HAAA    109.470    3.000
 DRW      HAAB   CAA    HAA     109.470    3.000
 DRW      HAAA   CAA    HAA     109.470    3.000
 DRW      CAZ    SAQ    CAW     103.022    3.000
 DRW      SAQ    CAW    HAW     109.500    3.000
 DRW      SAQ    CAW    CAK     109.500    3.000
 DRW      SAQ    CAW    CAM     109.500    3.000
 DRW      HAW    CAW    CAK     108.340    3.000
 DRW      HAW    CAW    CAM     108.340    3.000
 DRW      CAK    CAW    CAM     109.470    3.000
 DRW      CAW    CAK    HAKA    109.470    3.000
 DRW      CAW    CAK    HAK     109.470    3.000
 DRW      CAW    CAK    NAO     110.000    3.000
 DRW      HAKA   CAK    HAK     107.900    3.000
 DRW      HAKA   CAK    NAO     109.470    3.000
 DRW      HAK    CAK    NAO     109.470    3.000
 DRW      CAW    CAM    HAM     109.470    3.000
 DRW      CAW    CAM    HAMA    109.470    3.000
 DRW      CAW    CAM    CAV     111.000    3.000
 DRW      HAM    CAM    HAMA    107.900    3.000
 DRW      HAM    CAM    CAV     109.470    3.000
 DRW      HAMA   CAM    CAV     109.470    3.000
 DRW      CAM    CAV    HAV     108.340    3.000
 DRW      CAM    CAV    NAO     110.000    3.000
 DRW      CAM    CAV    CAL     109.470    3.000
 DRW      HAV    CAV    NAO     108.550    3.000
 DRW      HAV    CAV    CAL     108.340    3.000
 DRW      NAO    CAV    CAL     110.000    3.000
 DRW      CAV    NAO    HNAO    118.500    3.000
 DRW      CAV    NAO    CAK     120.000    3.000
 DRW      HNAO   NAO    CAK     118.500    3.000
 DRW      CAV    CAL    HAL     109.470    3.000
 DRW      CAV    CAL    HALA    109.470    3.000
 DRW      CAV    CAL    NAP     110.000    3.000
 DRW      HAL    CAL    HALA    107.900    3.000
 DRW      HAL    CAL    NAP     109.470    3.000
 DRW      HALA   CAL    NAP     109.470    3.000
 DRW      CAL    NAP    HNAP    118.500    3.000
 DRW      CAL    NAP    SBA     120.000    3.000
 DRW      HNAP   NAP    SBA     120.000    3.000
 DRW      NAP    SBA    OAF     109.500    3.000
 DRW      NAP    SBA    OAG     109.500    3.000
 DRW      NAP    SBA    NAC     109.500    3.000
 DRW      OAF    SBA    OAG     109.500    3.000
 DRW      OAF    SBA    NAC     109.500    3.000
 DRW      OAG    SBA    NAC     109.500    3.000
 DRW      SBA    NAC    HNAA    120.000    3.000
 DRW      SBA    NAC    HNAC    120.000    3.000
 DRW      HNAA   NAC    HNAC    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
 DRW      var_1    OAH    CAR    CAS    CAZ      -96.649   20.000   3
 DRW      var_2    CAR    CAS    CAZ    SAQ      -30.000   20.000   3
 DRW      var_3    CAS    CAZ    CAU    CAY        0.000   20.000   3
 DRW      var_4    CAZ    CAU    CAB    HAB      -53.440   20.000   3
 DRW      var_5    CAZ    CAU    CAY    CAX      150.000   20.000   3
 DRW      var_6    CAU    CAY    NAN    CAS      -30.000   20.000   3
 DRW      var_7    CAY    NAN    CAS    CAR      -90.000   20.000   3
 DRW      var_8    CAU    CAY    CAX    CAT      172.639   20.000   3
 DRW      var_9    CAY    CAX    CAJ    OAD      126.909   20.000   1
 DRW      var_10   CAY    CAX    CAT    CAA     -179.998   20.000   3
 DRW      var_11   CAX    CAT    OAI    HOAI     -60.035   20.000   1
 DRW      var_12   CAX    CAT    CAA    HAA     -179.972   20.000   3
 DRW      var_13   CAS    CAZ    SAQ    CAW      -66.491   20.000   1
 DRW      var_14   CAZ    SAQ    CAW    CAM      177.847   20.000   1
 DRW      var_15   SAQ    CAW    CAK    NAO     -120.000   20.000   3
 DRW      var_16   CAW    CAK    NAO    CAV      -30.000   20.000   3
 DRW      var_17   SAQ    CAW    CAM    CAV      150.000   20.000   3
 DRW      var_18   CAW    CAM    CAV    CAL     -150.000   20.000   3
 DRW      var_19   CAM    CAV    NAO    CAK       30.000   20.000   3
 DRW      var_20   CAM    CAV    CAL    NAP      175.024   20.000   3
 DRW      var_21   CAV    CAL    NAP    SBA      164.993   20.000   3
 DRW      var_22   CAL    NAP    SBA    NAC       64.972   20.000   1
 DRW      var_23   NAP    SBA    NAC    HNAC     179.994   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
 DRW      chir_01  CAS    NAN    CAR    CAZ       negativ
 DRW      chir_02  CAT    CAA    OAI    CAX       negativ
 DRW      chir_03  CAU    CAB    CAY    CAZ       positiv
 DRW      chir_04  CAV    CAL    CAM    NAO       positiv
 DRW      chir_05  CAW    CAK    CAM    SAQ       positiv
 DRW      chir_06  CAX    CAJ    CAT    CAY       positiv
 DRW      chir_07  CAY    NAN    CAU    CAX       positiv
 DRW      chir_08  CAZ    SAQ    CAS    CAU       positiv
 DRW      chir_09  SBA    NAC    OAF    OAG       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
 DRW      plan-1    NAC       0.020
 DRW      plan-1    SBA       0.020
 DRW      plan-1    HNAC      0.020
 DRW      plan-1    HNAA      0.020
 DRW      plan-2    CAJ       0.020
 DRW      plan-2    OAD       0.020
 DRW      plan-2    CAX       0.020
 DRW      plan-2    HAJ       0.020
 DRW      plan-3    NAN       0.020
 DRW      plan-3    CAS       0.020
 DRW      plan-3    CAY       0.020
 DRW      plan-3    HNAN      0.020
 DRW      plan-4    NAO       0.020
 DRW      plan-4    CAK       0.020
 DRW      plan-4    CAV       0.020
 DRW      plan-4    HNAO      0.020
 DRW      plan-5    NAP       0.020
 DRW      plan-5    CAL       0.020
 DRW      plan-5    SBA       0.020
 DRW      plan-5    HNAP      0.020
 DRW      plan-6    CAR       0.020
 DRW      plan-6    OAE       0.020
 DRW      plan-6    OAH       0.020
 DRW      plan-6    CAS       0.020
# ------------------------------------------------------
