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
DKD      DKD '(2S)-2-(4-phenethylphenoxy)-3-phenyl' non-polymer        47  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DKD
#
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
 DKD           OAA    O    OC       -0.500      0.000    0.000    0.000
 DKD           CAU    C    C         0.000     -1.020    0.264   -0.674
 DKD           OAB    O    OC       -0.500     -1.076    1.324   -1.336
 DKD           CAZ    C    CH1       0.000     -2.183   -0.695   -0.688
 DKD           HAZ    H    H         0.000     -2.509   -0.891    0.343
 DKD           CAS    C    CH2       0.000     -1.754   -2.008   -1.346
 DKD           HAS    H    H         0.000     -0.872   -2.399   -0.835
 DKD           HASA   H    H         0.000     -1.514   -1.827   -2.396
 DKD           CAX    C    CR6       0.000     -2.877   -3.008   -1.250
 DKD           CAL    C    CR16      0.000     -2.960   -3.852   -0.159
 DKD           HAL    H    H         0.000     -2.217   -3.795    0.627
 DKD           CAH    C    CR16      0.000     -3.990   -4.770   -0.072
 DKD           HAH    H    H         0.000     -4.055   -5.430    0.784
 DKD           CAD    C    CR16      0.000     -4.936   -4.844   -1.076
 DKD           HAD    H    H         0.000     -5.742   -5.563   -1.008
 DKD           CAG    C    CR16      0.000     -4.853   -4.000   -2.169
 DKD           HAG    H    H         0.000     -5.594   -4.057   -2.956
 DKD           CAK    C    CR16      0.000     -3.822   -3.083   -2.256
 DKD           HAK    H    H         0.000     -3.756   -2.422   -3.112
 DKD           OAT    O    O2        0.000     -3.263   -0.122   -1.428
 DKD           CAY    C    CR6       0.000     -4.091    0.723   -0.759
 DKD           CAO    C    CR16      0.000     -3.808    1.078    0.552
 DKD           HAO    H    H         0.000     -2.928    0.682    1.043
 DKD           CAM    C    CR16      0.000     -4.650    1.937    1.231
 DKD           HAM    H    H         0.000     -4.430    2.215    2.255
 DKD           CAW    C    CR6       0.000     -5.775    2.442    0.605
 DKD           CAN    C    CR16      0.000     -6.062    2.085   -0.700
 DKD           HAN    H    H         0.000     -6.946    2.478   -1.186
 DKD           CAP    C    CR16      0.000     -5.223    1.227   -1.383
 DKD           HAP    H    H         0.000     -5.448    0.948   -2.405
 DKD           CAR    C    CH2       0.000     -6.693    3.380    1.347
 DKD           HAR    H    H         0.000     -7.167    4.062    0.638
 DKD           HARA   H    H         0.000     -6.114    3.955    2.073
 DKD           CAQ    C    CH2       0.000     -7.767    2.571    2.076
 DKD           HAQ    H    H         0.000     -7.292    1.889    2.784
 DKD           HAQA   H    H         0.000     -8.344    1.995    1.349
 DKD           CAV    C    CR6       0.000     -8.685    3.508    2.818
 DKD           CAJ    C    CR16      0.000     -8.402    3.861    4.124
 DKD           HAJ    H    H         0.000     -7.523    3.462    4.615
 DKD           CAF    C    CR16      0.000     -9.241    4.725    4.803
 DKD           HAF    H    H         0.000     -9.015    5.008    5.824
 DKD           CAC    C    CR16      0.000    -10.368    5.227    4.180
 DKD           HAC    H    H         0.000    -11.027    5.900    4.714
 DKD           CAE    C    CR16      0.000    -10.654    4.869    2.876
 DKD           HAE    H    H         0.000    -11.537    5.262    2.387
 DKD           CAI    C    CR16      0.000     -9.812    4.009    2.195
 DKD           HAI    H    H         0.000    -10.036    3.728    1.173
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
 DKD      OAA    n/a    CAU    START
 DKD      CAU    OAA    CAZ    .
 DKD      OAB    CAU    .      .
 DKD      CAZ    CAU    OAT    .
 DKD      HAZ    CAZ    .      .
 DKD      CAS    CAZ    CAX    .
 DKD      HAS    CAS    .      .
 DKD      HASA   CAS    .      .
 DKD      CAX    CAS    CAK    .
 DKD      CAL    CAX    CAH    .
 DKD      HAL    CAL    .      .
 DKD      CAH    CAL    CAD    .
 DKD      HAH    CAH    .      .
 DKD      CAD    CAH    CAG    .
 DKD      HAD    CAD    .      .
 DKD      CAG    CAD    HAG    .
 DKD      HAG    CAG    .      .
 DKD      CAK    CAX    HAK    .
 DKD      HAK    CAK    .      .
 DKD      OAT    CAZ    CAY    .
 DKD      CAY    OAT    CAO    .
 DKD      CAO    CAY    CAM    .
 DKD      HAO    CAO    .      .
 DKD      CAM    CAO    CAW    .
 DKD      HAM    CAM    .      .
 DKD      CAW    CAM    CAR    .
 DKD      CAN    CAW    CAP    .
 DKD      HAN    CAN    .      .
 DKD      CAP    CAN    HAP    .
 DKD      HAP    CAP    .      .
 DKD      CAR    CAW    CAQ    .
 DKD      HAR    CAR    .      .
 DKD      HARA   CAR    .      .
 DKD      CAQ    CAR    CAV    .
 DKD      HAQ    CAQ    .      .
 DKD      HAQA   CAQ    .      .
 DKD      CAV    CAQ    CAJ    .
 DKD      CAJ    CAV    CAF    .
 DKD      HAJ    CAJ    .      .
 DKD      CAF    CAJ    CAC    .
 DKD      HAF    CAF    .      .
 DKD      CAC    CAF    CAE    .
 DKD      HAC    CAC    .      .
 DKD      CAE    CAC    CAI    .
 DKD      HAE    CAE    .      .
 DKD      CAI    CAE    HAI    .
 DKD      HAI    CAI    .      END
 DKD      CAK    CAG    .    ADD
 DKD      CAY    CAP    .    ADD
 DKD      CAV    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
 DKD      CAK    CAG       double      1.390    0.020
 DKD      CAK    CAX       single      1.390    0.020
 DKD      CAG    CAD       single      1.390    0.020
 DKD      CAD    CAH       double      1.390    0.020
 DKD      CAH    CAL       single      1.390    0.020
 DKD      CAL    CAX       double      1.390    0.020
 DKD      CAX    CAS       single      1.511    0.020
 DKD      CAS    CAZ       single      1.524    0.020
 DKD      CAZ    CAU       single      1.500    0.020
 DKD      OAT    CAZ       single      1.426    0.020
 DKD      OAB    CAU       deloc       1.250    0.020
 DKD      CAU    OAA       deloc       1.250    0.020
 DKD      CAY    OAT       single      1.370    0.020
 DKD      CAY    CAP       double      1.390    0.020
 DKD      CAO    CAY       single      1.390    0.020
 DKD      CAP    CAN       single      1.390    0.020
 DKD      CAN    CAW       double      1.390    0.020
 DKD      CAM    CAO       double      1.390    0.020
 DKD      CAW    CAM       single      1.390    0.020
 DKD      CAR    CAW       single      1.511    0.020
 DKD      CAQ    CAR       single      1.524    0.020
 DKD      CAV    CAQ       single      1.511    0.020
 DKD      CAV    CAI       double      1.390    0.020
 DKD      CAJ    CAV       single      1.390    0.020
 DKD      CAI    CAE       single      1.390    0.020
 DKD      CAE    CAC       double      1.390    0.020
 DKD      CAC    CAF       single      1.390    0.020
 DKD      CAF    CAJ       double      1.390    0.020
 DKD      HAK    CAK       single      1.083    0.020
 DKD      HAG    CAG       single      1.083    0.020
 DKD      HAD    CAD       single      1.083    0.020
 DKD      HAH    CAH       single      1.083    0.020
 DKD      HAL    CAL       single      1.083    0.020
 DKD      HAS    CAS       single      1.092    0.020
 DKD      HASA   CAS       single      1.092    0.020
 DKD      HAZ    CAZ       single      1.099    0.020
 DKD      HAP    CAP       single      1.083    0.020
 DKD      HAN    CAN       single      1.083    0.020
 DKD      HAO    CAO       single      1.083    0.020
 DKD      HAM    CAM       single      1.083    0.020
 DKD      HAR    CAR       single      1.092    0.020
 DKD      HARA   CAR       single      1.092    0.020
 DKD      HAQ    CAQ       single      1.092    0.020
 DKD      HAQA   CAQ       single      1.092    0.020
 DKD      HAI    CAI       single      1.083    0.020
 DKD      HAE    CAE       single      1.083    0.020
 DKD      HAC    CAC       single      1.083    0.020
 DKD      HAF    CAF       single      1.083    0.020
 DKD      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
 DKD      OAA    CAU    OAB     123.000    3.000
 DKD      OAA    CAU    CAZ     118.500    3.000
 DKD      OAB    CAU    CAZ     118.500    3.000
 DKD      CAU    CAZ    HAZ     108.810    3.000
 DKD      CAU    CAZ    CAS     109.470    3.000
 DKD      CAU    CAZ    OAT     109.470    3.000
 DKD      HAZ    CAZ    CAS     108.340    3.000
 DKD      HAZ    CAZ    OAT     109.470    3.000
 DKD      CAS    CAZ    OAT     109.470    3.000
 DKD      CAZ    CAS    HAS     109.470    3.000
 DKD      CAZ    CAS    HASA    109.470    3.000
 DKD      CAZ    CAS    CAX     109.470    3.000
 DKD      HAS    CAS    HASA    107.900    3.000
 DKD      HAS    CAS    CAX     109.470    3.000
 DKD      HASA   CAS    CAX     109.470    3.000
 DKD      CAS    CAX    CAL     120.000    3.000
 DKD      CAS    CAX    CAK     120.000    3.000
 DKD      CAL    CAX    CAK     120.000    3.000
 DKD      CAX    CAL    HAL     120.000    3.000
 DKD      CAX    CAL    CAH     120.000    3.000
 DKD      HAL    CAL    CAH     120.000    3.000
 DKD      CAL    CAH    HAH     120.000    3.000
 DKD      CAL    CAH    CAD     120.000    3.000
 DKD      HAH    CAH    CAD     120.000    3.000
 DKD      CAH    CAD    HAD     120.000    3.000
 DKD      CAH    CAD    CAG     120.000    3.000
 DKD      HAD    CAD    CAG     120.000    3.000
 DKD      CAD    CAG    HAG     120.000    3.000
 DKD      CAD    CAG    CAK     120.000    3.000
 DKD      HAG    CAG    CAK     120.000    3.000
 DKD      CAX    CAK    HAK     120.000    3.000
 DKD      CAX    CAK    CAG     120.000    3.000
 DKD      HAK    CAK    CAG     120.000    3.000
 DKD      CAZ    OAT    CAY     120.000    3.000
 DKD      OAT    CAY    CAO     120.000    3.000
 DKD      OAT    CAY    CAP     120.000    3.000
 DKD      CAO    CAY    CAP     120.000    3.000
 DKD      CAY    CAO    HAO     120.000    3.000
 DKD      CAY    CAO    CAM     120.000    3.000
 DKD      HAO    CAO    CAM     120.000    3.000
 DKD      CAO    CAM    HAM     120.000    3.000
 DKD      CAO    CAM    CAW     120.000    3.000
 DKD      HAM    CAM    CAW     120.000    3.000
 DKD      CAM    CAW    CAN     120.000    3.000
 DKD      CAM    CAW    CAR     120.000    3.000
 DKD      CAN    CAW    CAR     120.000    3.000
 DKD      CAW    CAN    HAN     120.000    3.000
 DKD      CAW    CAN    CAP     120.000    3.000
 DKD      HAN    CAN    CAP     120.000    3.000
 DKD      CAN    CAP    HAP     120.000    3.000
 DKD      CAN    CAP    CAY     120.000    3.000
 DKD      HAP    CAP    CAY     120.000    3.000
 DKD      CAW    CAR    HAR     109.470    3.000
 DKD      CAW    CAR    HARA    109.470    3.000
 DKD      CAW    CAR    CAQ     109.470    3.000
 DKD      HAR    CAR    HARA    107.900    3.000
 DKD      HAR    CAR    CAQ     109.470    3.000
 DKD      HARA   CAR    CAQ     109.470    3.000
 DKD      CAR    CAQ    HAQ     109.470    3.000
 DKD      CAR    CAQ    HAQA    109.470    3.000
 DKD      CAR    CAQ    CAV     109.470    3.000
 DKD      HAQ    CAQ    HAQA    107.900    3.000
 DKD      HAQ    CAQ    CAV     109.470    3.000
 DKD      HAQA   CAQ    CAV     109.470    3.000
 DKD      CAQ    CAV    CAJ     120.000    3.000
 DKD      CAQ    CAV    CAI     120.000    3.000
 DKD      CAJ    CAV    CAI     120.000    3.000
 DKD      CAV    CAJ    HAJ     120.000    3.000
 DKD      CAV    CAJ    CAF     120.000    3.000
 DKD      HAJ    CAJ    CAF     120.000    3.000
 DKD      CAJ    CAF    HAF     120.000    3.000
 DKD      CAJ    CAF    CAC     120.000    3.000
 DKD      HAF    CAF    CAC     120.000    3.000
 DKD      CAF    CAC    HAC     120.000    3.000
 DKD      CAF    CAC    CAE     120.000    3.000
 DKD      HAC    CAC    CAE     120.000    3.000
 DKD      CAC    CAE    HAE     120.000    3.000
 DKD      CAC    CAE    CAI     120.000    3.000
 DKD      HAE    CAE    CAI     120.000    3.000
 DKD      CAE    CAI    HAI     120.000    3.000
 DKD      CAE    CAI    CAV     120.000    3.000
 DKD      HAI    CAI    CAV     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
 DKD      var_1    OAA    CAU    CAZ    OAT      175.024   20.000   3
 DKD      var_2    CAU    CAZ    CAS    CAX      174.991   20.000   3
 DKD      var_3    CAZ    CAS    CAX    CAK       90.058   20.000   2
 DKD      CONST_1  CAS    CAX    CAL    CAH      180.000    0.000   0
 DKD      CONST_2  CAX    CAL    CAH    CAD        0.000    0.000   0
 DKD      CONST_3  CAL    CAH    CAD    CAG        0.000    0.000   0
 DKD      CONST_4  CAH    CAD    CAG    CAK        0.000    0.000   0
 DKD      CONST_5  CAS    CAX    CAK    CAG      180.000    0.000   0
 DKD      CONST_6  CAX    CAK    CAG    CAD        0.000    0.000   0
 DKD      var_4    CAU    CAZ    OAT    CAY      -84.425   20.000   1
 DKD      var_5    CAZ    OAT    CAY    CAO        5.090   20.000   1
 DKD      CONST_7  OAT    CAY    CAP    CAN      180.000    0.000   0
 DKD      CONST_8  OAT    CAY    CAO    CAM      180.000    0.000   0
 DKD      CONST_9  CAY    CAO    CAM    CAW        0.000    0.000   0
 DKD      CONST_10 CAO    CAM    CAW    CAR      180.000    0.000   0
 DKD      CONST_11 CAM    CAW    CAN    CAP        0.000    0.000   0
 DKD      CONST_12 CAW    CAN    CAP    CAY        0.000    0.000   0
 DKD      var_6    CAM    CAW    CAR    CAQ      -89.725   20.000   2
 DKD      var_7    CAW    CAR    CAQ    CAV      180.000   20.000   3
 DKD      var_8    CAR    CAQ    CAV    CAJ      -90.298   20.000   2
 DKD      CONST_13 CAQ    CAV    CAI    CAE      180.000    0.000   0
 DKD      CONST_14 CAQ    CAV    CAJ    CAF      180.000    0.000   0
 DKD      CONST_15 CAV    CAJ    CAF    CAC        0.000    0.000   0
 DKD      CONST_16 CAJ    CAF    CAC    CAE        0.000    0.000   0
 DKD      CONST_17 CAF    CAC    CAE    CAI        0.000    0.000   0
 DKD      CONST_18 CAC    CAE    CAI    CAV        0.000    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
 DKD      chir_01  CAZ    CAS    CAU    OAT       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
 DKD      plan-1    CAK       0.020
 DKD      plan-1    CAG       0.020
 DKD      plan-1    CAX       0.020
 DKD      plan-1    HAK       0.020
 DKD      plan-1    CAD       0.020
 DKD      plan-1    CAH       0.020
 DKD      plan-1    CAL       0.020
 DKD      plan-1    HAG       0.020
 DKD      plan-1    HAD       0.020
 DKD      plan-1    HAH       0.020
 DKD      plan-1    HAL       0.020
 DKD      plan-1    CAS       0.020
 DKD      plan-2    CAU       0.020
 DKD      plan-2    CAZ       0.020
 DKD      plan-2    OAB       0.020
 DKD      plan-2    OAA       0.020
 DKD      plan-3    CAY       0.020
 DKD      plan-3    OAT       0.020
 DKD      plan-3    CAP       0.020
 DKD      plan-3    CAO       0.020
 DKD      plan-3    CAN       0.020
 DKD      plan-3    CAM       0.020
 DKD      plan-3    CAW       0.020
 DKD      plan-3    HAP       0.020
 DKD      plan-3    HAN       0.020
 DKD      plan-3    HAO       0.020
 DKD      plan-3    HAM       0.020
 DKD      plan-3    CAR       0.020
 DKD      plan-4    CAV       0.020
 DKD      plan-4    CAQ       0.020
 DKD      plan-4    CAI       0.020
 DKD      plan-4    CAJ       0.020
 DKD      plan-4    CAE       0.020
 DKD      plan-4    CAC       0.020
 DKD      plan-4    CAF       0.020
 DKD      plan-4    HAI       0.020
 DKD      plan-4    HAE       0.020
 DKD      plan-4    HAC       0.020
 DKD      plan-4    HAF       0.020
 DKD      plan-4    HAJ       0.020
# ------------------------------------------------------
