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
DRK      DRK '3-({[(3S)-3,4-dihydroxybutyl]oxy}ami' non-polymer        46  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRK
#
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
 DRK           OAA    O    O         0.000      0.000    0.000    0.000
 DRK           CAS    C    CR5       0.000     -0.748    0.512   -0.817
 DRK           CAV    C    CR5       0.000     -2.144    0.082   -1.122
 DRK           CAZ    C    CR56      0.000     -2.592    1.022   -2.165
 DRK           CAK    C    CR16      0.000     -3.778    1.174   -2.877
 DRK           HAK    H    H         0.000     -4.613    0.509   -2.692
 DRK           CAG    C    CR16      0.000     -3.887    2.178   -3.820
 DRK           HAG    H    H         0.000     -4.809    2.299   -4.376
 DRK           CAE    C    CR16      0.000     -2.820    3.030   -4.058
 DRK           HAE    H    H         0.000     -2.916    3.813   -4.799
 DRK           CAH    C    CR16      0.000     -1.635    2.893   -3.361
 DRK           HAH    H    H         0.000     -0.810    3.566   -3.559
 DRK           CAW    C    CR56      0.000     -1.500    1.886   -2.402
 DRK           NAP    N    NRD5      0.000     -0.463    1.542   -1.592
 DRK           CAT    C    CR5       0.000     -2.856   -0.958   -0.554
 DRK           CAU    C    CR5       0.000     -3.453   -0.973    0.790
 DRK           CAY    C    CR56      0.000     -4.080   -2.237    0.930
 DRK           CAJ    C    CR16      0.000     -4.805   -2.824    1.979
 DRK           HAJ    H    H         0.000     -4.973   -2.274    2.897
 DRK           CAF    C    CR16      0.000     -5.300   -4.089    1.839
 DRK           HAF    H    H         0.000     -5.859   -4.540    2.649
 DRK           CAD    C    CR16      0.000     -5.091   -4.801    0.666
 DRK           HAD    H    H         0.000     -5.490   -5.803    0.569
 DRK           CAI    C    CR16      0.000     -4.380   -4.244   -0.379
 DRK           HAI    H    H         0.000     -4.223   -4.809   -1.289
 DRK           CAX    C    CR56      0.000     -3.866   -2.957   -0.262
 DRK           NAQ    N    NR15      0.000     -3.132   -2.177   -1.141
 DRK           HNAQ   H    H         0.000     -2.834   -2.466   -2.094
 DRK           NAO    N    NH1       0.000     -3.419    0.028    1.710
 DRK           HNAO   H    H         0.000     -2.668    0.698    1.799
 DRK           OAR    O    O2        0.000     -4.614    0.006    2.552
 DRK           CAM    C    CH2       0.000     -4.644    1.034    3.545
 DRK           HAM    H    H         0.000     -4.609    2.011    3.057
 DRK           HAMA   H    H         0.000     -3.782    0.927    4.205
 DRK           CAN    C    CH2       0.000     -5.933    0.917    4.362
 DRK           HAN    H    H         0.000     -5.967   -0.061    4.848
 DRK           HANA   H    H         0.000     -6.794    1.023    3.700
 DRK           CBA    C    CH1       0.000     -5.965    2.017    5.425
 DRK           HBA    H    H         0.000     -5.841    2.997    4.942
 DRK           OAC    O    OH1       0.000     -4.904    1.809    6.359
 DRK           HOAC   H    H         0.000     -5.014    0.947    6.783
 DRK           CAL    C    CH2       0.000     -7.306    1.977    6.160
 DRK           HAL    H    H         0.000     -7.391    1.039    6.711
 DRK           HALA   H    H         0.000     -8.120    2.047    5.435
 DRK           OAB    O    OH1       0.000     -7.383    3.076    7.071
 DRK           HOAB   H    H         0.000     -8.231    3.050    7.535
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
 DRK      OAA    n/a    CAS    START
 DRK      CAS    OAA    CAV    .
 DRK      CAV    CAS    CAT    .
 DRK      CAZ    CAV    CAW    .
 DRK      CAK    CAZ    CAG    .
 DRK      HAK    CAK    .      .
 DRK      CAG    CAK    CAE    .
 DRK      HAG    CAG    .      .
 DRK      CAE    CAG    CAH    .
 DRK      HAE    CAE    .      .
 DRK      CAH    CAE    HAH    .
 DRK      HAH    CAH    .      .
 DRK      CAW    CAZ    NAP    .
 DRK      NAP    CAW    .      .
 DRK      CAT    CAV    CAU    .
 DRK      CAU    CAT    NAO    .
 DRK      CAY    CAU    CAX    .
 DRK      CAJ    CAY    CAF    .
 DRK      HAJ    CAJ    .      .
 DRK      CAF    CAJ    CAD    .
 DRK      HAF    CAF    .      .
 DRK      CAD    CAF    CAI    .
 DRK      HAD    CAD    .      .
 DRK      CAI    CAD    HAI    .
 DRK      HAI    CAI    .      .
 DRK      CAX    CAY    NAQ    .
 DRK      NAQ    CAX    HNAQ   .
 DRK      HNAQ   NAQ    .      .
 DRK      NAO    CAU    OAR    .
 DRK      HNAO   NAO    .      .
 DRK      OAR    NAO    CAM    .
 DRK      CAM    OAR    CAN    .
 DRK      HAM    CAM    .      .
 DRK      HAMA   CAM    .      .
 DRK      CAN    CAM    CBA    .
 DRK      HAN    CAN    .      .
 DRK      HANA   CAN    .      .
 DRK      CBA    CAN    CAL    .
 DRK      HBA    CBA    .      .
 DRK      OAC    CBA    HOAC   .
 DRK      HOAC   OAC    .      .
 DRK      CAL    CBA    OAB    .
 DRK      HAL    CAL    .      .
 DRK      HALA   CAL    .      .
 DRK      OAB    CAL    HOAB   .
 DRK      HOAB   OAB    .      END
 DRK      CAS    NAP    .    ADD
 DRK      CAW    CAH    .    ADD
 DRK      CAT    NAQ    .    ADD
 DRK      CAX    CAI    .    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
 DRK      CAS    OAA       double      1.285    0.020
 DRK      CAS    NAP       single      1.350    0.020
 DRK      NAP    CAW       double      1.350    0.020
 DRK      CAW    CAH       single      1.390    0.020
 DRK      CAH    CAE       double      1.390    0.020
 DRK      HAH    CAH       single      1.083    0.020
 DRK      HAE    CAE       single      1.083    0.020
 DRK      CAE    CAG       single      1.390    0.020
 DRK      HAG    CAG       single      1.083    0.020
 DRK      CAG    CAK       double      1.390    0.020
 DRK      HAK    CAK       single      1.083    0.020
 DRK      CAW    CAZ       single      1.490    0.020
 DRK      CAK    CAZ       single      1.390    0.020
 DRK      CAV    CAS       single      1.490    0.020
 DRK      CAZ    CAV       double      1.490    0.020
 DRK      CAT    CAV       single      1.490    0.020
 DRK      CAT    NAQ       single      1.340    0.020
 DRK      HNAQ   NAQ       single      1.040    0.020
 DRK      NAQ    CAX       single      1.340    0.020
 DRK      CAX    CAY       single      1.490    0.020
 DRK      CAX    CAI       double      1.390    0.020
 DRK      HAI    CAI       single      1.083    0.020
 DRK      CAI    CAD       single      1.390    0.020
 DRK      CAD    CAF       double      1.390    0.020
 DRK      HAD    CAD       single      1.083    0.020
 DRK      CAF    CAJ       single      1.390    0.020
 DRK      HAF    CAF       single      1.083    0.020
 DRK      CAJ    CAY       double      1.390    0.020
 DRK      HAJ    CAJ       single      1.083    0.020
 DRK      CAY    CAU       single      1.490    0.020
 DRK      CAU    CAT       double      1.490    0.020
 DRK      NAO    CAU       single      1.350    0.020
 DRK      HNAO   NAO       single      1.010    0.020
 DRK      OAR    NAO       single      1.335    0.020
 DRK      CAM    OAR       single      1.426    0.020
 DRK      CAN    CAM       single      1.524    0.020
 DRK      HAM    CAM       single      1.092    0.020
 DRK      HAMA   CAM       single      1.092    0.020
 DRK      HAN    CAN       single      1.092    0.020
 DRK      HANA   CAN       single      1.092    0.020
 DRK      CBA    CAN       single      1.524    0.020
 DRK      OAC    CBA       single      1.432    0.020
 DRK      HBA    CBA       single      1.099    0.020
 DRK      HOAC   OAC       single      0.967    0.020
 DRK      CAL    CBA       single      1.524    0.020
 DRK      HAL    CAL       single      1.092    0.020
 DRK      HALA   CAL       single      1.092    0.020
 DRK      OAB    CAL       single      1.432    0.020
 DRK      HOAB   OAB       single      0.967    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
 DRK      OAA    CAS    CAV     108.000    3.000
 DRK      OAA    CAS    NAP     108.000    3.000
 DRK      CAV    CAS    NAP     108.000    3.000
 DRK      CAS    CAV    CAZ     108.000    3.000
 DRK      CAS    CAV    CAT     108.000    3.000
 DRK      CAZ    CAV    CAT     108.000    3.000
 DRK      CAV    CAZ    CAK     126.000    3.000
 DRK      CAV    CAZ    CAW     108.000    3.000
 DRK      CAK    CAZ    CAW     120.000    3.000
 DRK      CAZ    CAK    HAK     120.000    3.000
 DRK      CAZ    CAK    CAG     120.000    3.000
 DRK      HAK    CAK    CAG     120.000    3.000
 DRK      CAK    CAG    HAG     120.000    3.000
 DRK      CAK    CAG    CAE     120.000    3.000
 DRK      HAG    CAG    CAE     120.000    3.000
 DRK      CAG    CAE    HAE     120.000    3.000
 DRK      CAG    CAE    CAH     120.000    3.000
 DRK      HAE    CAE    CAH     120.000    3.000
 DRK      CAE    CAH    HAH     120.000    3.000
 DRK      CAE    CAH    CAW     120.000    3.000
 DRK      HAH    CAH    CAW     120.000    3.000
 DRK      CAZ    CAW    NAP     108.000    3.000
 DRK      CAZ    CAW    CAH     120.000    3.000
 DRK      NAP    CAW    CAH     132.000    3.000
 DRK      CAW    NAP    CAS     108.000    3.000
 DRK      CAV    CAT    CAU     108.000    3.000
 DRK      CAV    CAT    NAQ     108.000    3.000
 DRK      CAU    CAT    NAQ     108.000    3.000
 DRK      CAT    CAU    CAY     108.000    3.000
 DRK      CAT    CAU    NAO     108.000    3.000
 DRK      CAY    CAU    NAO     108.000    3.000
 DRK      CAU    CAY    CAJ     126.000    3.000
 DRK      CAU    CAY    CAX     108.000    3.000
 DRK      CAJ    CAY    CAX     120.000    3.000
 DRK      CAY    CAJ    HAJ     120.000    3.000
 DRK      CAY    CAJ    CAF     120.000    3.000
 DRK      HAJ    CAJ    CAF     120.000    3.000
 DRK      CAJ    CAF    HAF     120.000    3.000
 DRK      CAJ    CAF    CAD     120.000    3.000
 DRK      HAF    CAF    CAD     120.000    3.000
 DRK      CAF    CAD    HAD     120.000    3.000
 DRK      CAF    CAD    CAI     120.000    3.000
 DRK      HAD    CAD    CAI     120.000    3.000
 DRK      CAD    CAI    HAI     120.000    3.000
 DRK      CAD    CAI    CAX     120.000    3.000
 DRK      HAI    CAI    CAX     120.000    3.000
 DRK      CAY    CAX    NAQ     108.000    3.000
 DRK      CAY    CAX    CAI     120.000    3.000
 DRK      NAQ    CAX    CAI     132.000    3.000
 DRK      CAX    NAQ    HNAQ    126.000    3.000
 DRK      CAX    NAQ    CAT     108.000    3.000
 DRK      HNAQ   NAQ    CAT     126.000    3.000
 DRK      CAU    NAO    HNAO    120.000    3.000
 DRK      CAU    NAO    OAR     120.000    3.000
 DRK      HNAO   NAO    OAR     120.000    3.000
 DRK      NAO    OAR    CAM     120.000    3.000
 DRK      OAR    CAM    HAM     109.470    3.000
 DRK      OAR    CAM    HAMA    109.470    3.000
 DRK      OAR    CAM    CAN     109.470    3.000
 DRK      HAM    CAM    HAMA    107.900    3.000
 DRK      HAM    CAM    CAN     109.470    3.000
 DRK      HAMA   CAM    CAN     109.470    3.000
 DRK      CAM    CAN    HAN     109.470    3.000
 DRK      CAM    CAN    HANA    109.470    3.000
 DRK      CAM    CAN    CBA     111.000    3.000
 DRK      HAN    CAN    HANA    107.900    3.000
 DRK      HAN    CAN    CBA     109.470    3.000
 DRK      HANA   CAN    CBA     109.470    3.000
 DRK      CAN    CBA    HBA     108.340    3.000
 DRK      CAN    CBA    OAC     109.470    3.000
 DRK      CAN    CBA    CAL     109.470    3.000
 DRK      HBA    CBA    OAC     109.470    3.000
 DRK      HBA    CBA    CAL     108.340    3.000
 DRK      OAC    CBA    CAL     109.470    3.000
 DRK      CBA    OAC    HOAC    109.470    3.000
 DRK      CBA    CAL    HAL     109.470    3.000
 DRK      CBA    CAL    HALA    109.470    3.000
 DRK      CBA    CAL    OAB     109.470    3.000
 DRK      HAL    CAL    HALA    107.900    3.000
 DRK      HAL    CAL    OAB     109.470    3.000
 DRK      HALA   CAL    OAB     109.470    3.000
 DRK      CAL    OAB    HOAB    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
 DRK      CONST_1  OAA    CAS    NAP    CAW      180.000    0.000   0
 DRK      CONST_2  OAA    CAS    CAV    CAT        0.000    0.000   0
 DRK      CONST_3  CAS    CAV    CAZ    CAW        0.000    0.000   0
 DRK      CONST_4  CAV    CAZ    CAK    CAG      180.000    0.000   0
 DRK      CONST_5  CAZ    CAK    CAG    CAE        0.000    0.000   0
 DRK      CONST_6  CAK    CAG    CAE    CAH        0.000    0.000   0
 DRK      CONST_7  CAG    CAE    CAH    CAW        0.000    0.000   0
 DRK      CONST_8  CAV    CAZ    CAW    NAP        0.000    0.000   0
 DRK      CONST_9  CAZ    CAW    CAH    CAE        0.000    0.000   0
 DRK      CONST_10 CAZ    CAW    NAP    CAS        0.000    0.000   0
 DRK      CONST_11 CAS    CAV    CAT    CAU        0.000    0.000   0
 DRK      CONST_12 CAV    CAT    NAQ    CAX      180.000    0.000   0
 DRK      CONST_13 CAV    CAT    CAU    NAO        0.000    0.000   0
 DRK      CONST_14 CAT    CAU    CAY    CAX        0.000    0.000   0
 DRK      CONST_15 CAU    CAY    CAJ    CAF      180.000    0.000   0
 DRK      CONST_16 CAY    CAJ    CAF    CAD        0.000    0.000   0
 DRK      CONST_17 CAJ    CAF    CAD    CAI        0.000    0.000   0
 DRK      CONST_18 CAF    CAD    CAI    CAX        0.000    0.000   0
 DRK      CONST_19 CAU    CAY    CAX    NAQ        0.000    0.000   0
 DRK      CONST_20 CAY    CAX    CAI    CAD        0.000    0.000   0
 DRK      CONST_21 CAY    CAX    NAQ    CAT        0.000    0.000   0
 DRK      var_1    CAT    CAU    NAO    OAR      149.487   20.000   1
 DRK      var_2    CAU    NAO    OAR    CAM      179.984   20.000   1
 DRK      var_3    NAO    OAR    CAM    CAN      179.961   20.000   1
 DRK      var_4    OAR    CAM    CAN    CBA      179.990   20.000   3
 DRK      var_5    CAM    CAN    CBA    CAL      175.012   20.000   3
 DRK      var_6    CAN    CBA    OAC    HOAC     -60.009   20.000   1
 DRK      var_7    CAN    CBA    CAL    OAB     -175.012   20.000   3
 DRK      var_8    CBA    CAL    OAB    HOAB     179.986   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
 DRK      chir_01  CBA    CAN    OAC    CAL       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
 DRK      plan-1    CAS       0.020
 DRK      plan-1    OAA       0.020
 DRK      plan-1    NAP       0.020
 DRK      plan-1    CAV       0.020
 DRK      plan-1    CAW       0.020
 DRK      plan-1    CAH       0.020
 DRK      plan-1    CAZ       0.020
 DRK      plan-1    CAE       0.020
 DRK      plan-1    CAG       0.020
 DRK      plan-1    CAK       0.020
 DRK      plan-1    HAH       0.020
 DRK      plan-1    HAE       0.020
 DRK      plan-1    HAG       0.020
 DRK      plan-1    HAK       0.020
 DRK      plan-1    CAT       0.020
 DRK      plan-2    CAT       0.020
 DRK      plan-2    CAV       0.020
 DRK      plan-2    NAQ       0.020
 DRK      plan-2    CAU       0.020
 DRK      plan-2    CAX       0.020
 DRK      plan-2    HNAQ      0.020
 DRK      plan-2    CAI       0.020
 DRK      plan-2    CAY       0.020
 DRK      plan-2    CAD       0.020
 DRK      plan-2    CAF       0.020
 DRK      plan-2    CAJ       0.020
 DRK      plan-2    HAI       0.020
 DRK      plan-2    HAD       0.020
 DRK      plan-2    HAF       0.020
 DRK      plan-2    HAJ       0.020
 DRK      plan-2    NAO       0.020
 DRK      plan-2    HNAO      0.020
 DRK      plan-3    NAO       0.020
 DRK      plan-3    CAU       0.020
 DRK      plan-3    OAR       0.020
 DRK      plan-3    HNAO      0.020
# ------------------------------------------------------
