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
DKI      DKI '5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]' non-polymer        41  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DKI
#
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
 DKI           OAD    O    OS        0.000      0.000    0.000    0.000
 DKI           SBB    S    ST        0.000     -0.862    0.687    0.898
 DKI           OAC    O    OS        0.000     -1.017    2.097    0.973
 DKI           NAB    N    NH2       0.000     -0.410    0.201    2.415
 DKI           HAB2   H    H         0.000     -1.106    0.052    3.145
 DKI           HAB1   H    H         0.000      0.570    0.044    2.643
 DKI           CAY    C    CR6       0.000     -2.475    0.044    0.599
 DKI           CAN    C    CR16      0.000     -3.589    0.787    0.943
 DKI           HAN    H    H         0.000     -3.469    1.763    1.396
 DKI           CAL    C    CR16      0.000     -4.855    0.287    0.708
 DKI           HAL    H    H         0.000     -5.727    0.871    0.978
 DKI           CAM    C    CR16      0.000     -2.625   -1.203    0.019
 DKI           HAM    H    H         0.000     -1.751   -1.781   -0.255
 DKI           CAK    C    CR16      0.000     -3.888   -1.712   -0.212
 DKI           HAK    H    H         0.000     -4.004   -2.693   -0.657
 DKI           CAW    C    CR6       0.000     -5.009   -0.966    0.127
 DKI           NAR    N    NH1       0.000     -6.288   -1.475   -0.111
 DKI           HAR    H    H         0.000     -6.411   -2.458   -0.310
 DKI           CAX    C    CR5       0.000     -7.394   -0.627   -0.073
 DKI           NAP    N    NRD5      0.000     -8.646   -1.013   -0.073
 DKI           NAO    N    NRD5      0.000     -7.344    0.711   -0.031
 DKI           CAT    C    CR5       0.000     -8.566    1.199   -0.004
 DKI           NAA    N    NH2       0.000     -8.906    2.535    0.042
 DKI           HAA2   H    H         0.000     -9.847    2.834   -0.191
 DKI           HAA1   H    H         0.000     -8.219    3.232    0.309
 DKI           NBA    N    NR5       0.000     -9.434    0.148   -0.023
 DKI           CAS    C    C         0.000    -10.780    0.212   -0.005
 DKI           SAE    S    S1        0.000    -11.564    1.587    0.648
 DKI           NAQ    N    NH1       0.000    -11.510   -0.805   -0.503
 DKI           HAQ    H    H         0.000    -11.053   -1.654   -0.805
 DKI           CAZ    C    CR6       0.000    -12.903   -0.687   -0.600
 DKI           CAU    C    CR6       0.000    -13.716   -1.196    0.406
 DKI           FAF    F    F         0.000    -13.166   -1.798    1.483
 DKI           CAV    C    CR6       0.000    -13.474   -0.068   -1.705
 DKI           FAG    F    F         0.000    -12.688    0.421   -2.687
 DKI           CAJ    C    CR16      0.000    -14.850    0.047   -1.796
 DKI           HAJ    H    H         0.000    -15.297    0.530   -2.656
 DKI           CAH    C    CR16      0.000    -15.656   -0.454   -0.790
 DKI           HAH    H    H         0.000    -16.733   -0.363   -0.865
 DKI           CAI    C    CR16      0.000    -15.091   -1.071    0.310
 DKI           HAI    H    H         0.000    -15.726   -1.457    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
 DKI      OAD    n/a    SBB    START
 DKI      SBB    OAD    CAY    .
 DKI      OAC    SBB    .      .
 DKI      NAB    SBB    HAB1   .
 DKI      HAB2   NAB    .      .
 DKI      HAB1   NAB    .      .
 DKI      CAY    SBB    CAM    .
 DKI      CAN    CAY    CAL    .
 DKI      HAN    CAN    .      .
 DKI      CAL    CAN    HAL    .
 DKI      HAL    CAL    .      .
 DKI      CAM    CAY    CAK    .
 DKI      HAM    CAM    .      .
 DKI      CAK    CAM    CAW    .
 DKI      HAK    CAK    .      .
 DKI      CAW    CAK    NAR    .
 DKI      NAR    CAW    CAX    .
 DKI      HAR    NAR    .      .
 DKI      CAX    NAR    NAO    .
 DKI      NAP    CAX    .      .
 DKI      NAO    CAX    CAT    .
 DKI      CAT    NAO    NBA    .
 DKI      NAA    CAT    HAA1   .
 DKI      HAA2   NAA    .      .
 DKI      HAA1   NAA    .      .
 DKI      NBA    CAT    CAS    .
 DKI      CAS    NBA    NAQ    .
 DKI      SAE    CAS    .      .
 DKI      NAQ    CAS    CAZ    .
 DKI      HAQ    NAQ    .      .
 DKI      CAZ    NAQ    CAV    .
 DKI      CAU    CAZ    FAF    .
 DKI      FAF    CAU    .      .
 DKI      CAV    CAZ    CAJ    .
 DKI      FAG    CAV    .      .
 DKI      CAJ    CAV    CAH    .
 DKI      HAJ    CAJ    .      .
 DKI      CAH    CAJ    CAI    .
 DKI      HAH    CAH    .      .
 DKI      CAI    CAH    HAI    .
 DKI      HAI    CAI    .      END
 DKI      CAU    CAI    .    ADD
 DKI      NBA    NAP    .    ADD
 DKI      CAW    CAL    .    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
 DKI      FAF    CAU       single      1.345    0.020
 DKI      CAU    CAI       double      1.390    0.020
 DKI      CAU    CAZ       single      1.487    0.020
 DKI      CAI    CAH       single      1.390    0.020
 DKI      HAI    CAI       single      1.083    0.020
 DKI      CAH    CAJ       double      1.390    0.020
 DKI      HAH    CAH       single      1.083    0.020
 DKI      CAJ    CAV       single      1.390    0.020
 DKI      HAJ    CAJ       single      1.083    0.020
 DKI      FAG    CAV       single      1.345    0.020
 DKI      CAV    CAZ       double      1.487    0.020
 DKI      CAZ    NAQ       single      1.350    0.020
 DKI      NAQ    CAS       single      1.330    0.020
 DKI      HAQ    NAQ       single      1.010    0.020
 DKI      SAE    CAS       double      1.565    0.020
 DKI      CAS    NBA       single      1.365    0.020
 DKI      NBA    NAP       single      1.402    0.020
 DKI      NBA    CAT       single      1.337    0.020
 DKI      NAP    CAX       double      1.350    0.020
 DKI      NAA    CAT       single      1.355    0.020
 DKI      CAT    NAO       double      1.350    0.020
 DKI      HAA1   NAA       single      1.010    0.020
 DKI      HAA2   NAA       single      1.010    0.020
 DKI      NAO    CAX       single      1.350    0.020
 DKI      CAX    NAR       single      1.350    0.020
 DKI      NAR    CAW       single      1.350    0.020
 DKI      HAR    NAR       single      1.010    0.020
 DKI      CAW    CAL       double      1.390    0.020
 DKI      CAW    CAK       single      1.390    0.020
 DKI      CAL    CAN       single      1.390    0.020
 DKI      HAL    CAL       single      1.083    0.020
 DKI      CAN    CAY       double      1.390    0.020
 DKI      HAN    CAN       single      1.083    0.020
 DKI      CAK    CAM       double      1.390    0.020
 DKI      HAK    CAK       single      1.083    0.020
 DKI      CAM    CAY       single      1.390    0.020
 DKI      HAM    CAM       single      1.083    0.020
 DKI      CAY    SBB       single      1.595    0.020
 DKI      OAC    SBB       double      1.436    0.020
 DKI      SBB    OAD       double      1.436    0.020
 DKI      NAB    SBB       single      1.600    0.020
 DKI      HAB1   NAB       single      1.010    0.020
 DKI      HAB2   NAB       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
 DKI      OAD    SBB    OAC     109.500    3.000
 DKI      OAD    SBB    NAB     109.500    3.000
 DKI      OAD    SBB    CAY     109.500    3.000
 DKI      OAC    SBB    NAB     109.500    3.000
 DKI      OAC    SBB    CAY     109.500    3.000
 DKI      NAB    SBB    CAY     109.500    3.000
 DKI      SBB    NAB    HAB2    120.000    3.000
 DKI      SBB    NAB    HAB1    120.000    3.000
 DKI      HAB2   NAB    HAB1    120.000    3.000
 DKI      SBB    CAY    CAN     120.000    3.000
 DKI      SBB    CAY    CAM     120.000    3.000
 DKI      CAN    CAY    CAM     120.000    3.000
 DKI      CAY    CAN    HAN     120.000    3.000
 DKI      CAY    CAN    CAL     120.000    3.000
 DKI      HAN    CAN    CAL     120.000    3.000
 DKI      CAN    CAL    HAL     120.000    3.000
 DKI      CAN    CAL    CAW     120.000    3.000
 DKI      HAL    CAL    CAW     120.000    3.000
 DKI      CAY    CAM    HAM     120.000    3.000
 DKI      CAY    CAM    CAK     120.000    3.000
 DKI      HAM    CAM    CAK     120.000    3.000
 DKI      CAM    CAK    HAK     120.000    3.000
 DKI      CAM    CAK    CAW     120.000    3.000
 DKI      HAK    CAK    CAW     120.000    3.000
 DKI      CAK    CAW    NAR     120.000    3.000
 DKI      CAK    CAW    CAL     120.000    3.000
 DKI      NAR    CAW    CAL     120.000    3.000
 DKI      CAW    NAR    HAR     120.000    3.000
 DKI      CAW    NAR    CAX     120.000    3.000
 DKI      HAR    NAR    CAX     120.000    3.000
 DKI      NAR    CAX    NAP     108.000    3.000
 DKI      NAR    CAX    NAO     108.000    3.000
 DKI      NAP    CAX    NAO     108.000    3.000
 DKI      CAX    NAP    NBA     108.000    3.000
 DKI      CAX    NAO    CAT     108.000    3.000
 DKI      NAO    CAT    NAA     108.000    3.000
 DKI      NAO    CAT    NBA     108.000    3.000
 DKI      NAA    CAT    NBA     108.000    3.000
 DKI      CAT    NAA    HAA2    120.000    3.000
 DKI      CAT    NAA    HAA1    120.000    3.000
 DKI      HAA2   NAA    HAA1    120.000    3.000
 DKI      CAT    NBA    CAS     108.000    3.000
 DKI      CAT    NBA    NAP     108.000    3.000
 DKI      CAS    NBA    NAP     108.000    3.000
 DKI      NBA    CAS    SAE     120.000    3.000
 DKI      NBA    CAS    NAQ     120.000    3.000
 DKI      SAE    CAS    NAQ     120.000    3.000
 DKI      CAS    NAQ    HAQ     120.000    3.000
 DKI      CAS    NAQ    CAZ     120.000    3.000
 DKI      HAQ    NAQ    CAZ     120.000    3.000
 DKI      NAQ    CAZ    CAU     120.000    3.000
 DKI      NAQ    CAZ    CAV     120.000    3.000
 DKI      CAU    CAZ    CAV     120.000    3.000
 DKI      CAZ    CAU    FAF     120.000    3.000
 DKI      CAZ    CAU    CAI     120.000    3.000
 DKI      FAF    CAU    CAI     120.000    3.000
 DKI      CAZ    CAV    FAG     120.000    3.000
 DKI      CAZ    CAV    CAJ     120.000    3.000
 DKI      FAG    CAV    CAJ     120.000    3.000
 DKI      CAV    CAJ    HAJ     120.000    3.000
 DKI      CAV    CAJ    CAH     120.000    3.000
 DKI      HAJ    CAJ    CAH     120.000    3.000
 DKI      CAJ    CAH    HAH     120.000    3.000
 DKI      CAJ    CAH    CAI     120.000    3.000
 DKI      HAH    CAH    CAI     120.000    3.000
 DKI      CAH    CAI    HAI     120.000    3.000
 DKI      CAH    CAI    CAU     120.000    3.000
 DKI      HAI    CAI    CAU     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
 DKI      var_1    OAD    SBB    NAB    HAB1      37.424   20.000   1
 DKI      var_2    OAD    SBB    CAY    CAM       22.522   20.000   1
 DKI      CONST_1  SBB    CAY    CAN    CAL      180.000    0.000   0
 DKI      CONST_2  CAY    CAN    CAL    CAW        0.000    0.000   0
 DKI      CONST_3  SBB    CAY    CAM    CAK      180.000    0.000   0
 DKI      CONST_4  CAY    CAM    CAK    CAW        0.000    0.000   0
 DKI      CONST_5  CAM    CAK    CAW    NAR      180.000    0.000   0
 DKI      CONST_6  CAK    CAW    CAL    CAN        0.000    0.000   0
 DKI      var_3    CAK    CAW    NAR    CAX     -164.803   20.000   1
 DKI      var_4    CAW    NAR    CAX    NAO       11.146   20.000   1
 DKI      CONST_7  NAR    CAX    NAP    NBA      180.000    0.000   0
 DKI      CONST_8  NAR    CAX    NAO    CAT      180.000    0.000   0
 DKI      CONST_9  CAX    NAO    CAT    NBA        0.000    0.000   0
 DKI      CONST_10 NAO    CAT    NAA    HAA1     -16.729    0.000   0
 DKI      CONST_11 NAO    CAT    NBA    CAS      180.000    0.000   0
 DKI      CONST_12 CAT    NBA    NAP    CAX        0.000    0.000   0
 DKI      var_5    CAT    NBA    CAS    NAQ      155.873   20.000   1
 DKI      CONST_13 NBA    CAS    NAQ    CAZ      180.000    0.000   0
 DKI      var_6    CAS    NAQ    CAZ    CAV       84.521   20.000   1
 DKI      CONST_14 NAQ    CAZ    CAU    FAF        0.000    0.000   0
 DKI      CONST_15 CAZ    CAU    CAI    CAH        0.000    0.000   0
 DKI      CONST_16 NAQ    CAZ    CAV    CAJ      180.000    0.000   0
 DKI      CONST_17 CAZ    CAV    CAJ    CAH        0.000    0.000   0
 DKI      CONST_18 CAV    CAJ    CAH    CAI        0.000    0.000   0
 DKI      CONST_19 CAJ    CAH    CAI    CAU        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
 DKI      chir_01  SBB    CAY    OAC    OAD       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
 DKI      plan-1    CAU       0.020
 DKI      plan-1    FAF       0.020
 DKI      plan-1    CAI       0.020
 DKI      plan-1    CAZ       0.020
 DKI      plan-1    CAH       0.020
 DKI      plan-1    CAJ       0.020
 DKI      plan-1    CAV       0.020
 DKI      plan-1    HAI       0.020
 DKI      plan-1    HAH       0.020
 DKI      plan-1    HAJ       0.020
 DKI      plan-1    FAG       0.020
 DKI      plan-1    NAQ       0.020
 DKI      plan-1    HAQ       0.020
 DKI      plan-2    NAQ       0.020
 DKI      plan-2    CAZ       0.020
 DKI      plan-2    CAS       0.020
 DKI      plan-2    HAQ       0.020
 DKI      plan-3    CAS       0.020
 DKI      plan-3    NAQ       0.020
 DKI      plan-3    SAE       0.020
 DKI      plan-3    NBA       0.020
 DKI      plan-3    HAQ       0.020
 DKI      plan-4    NBA       0.020
 DKI      plan-4    CAS       0.020
 DKI      plan-4    NAP       0.020
 DKI      plan-4    CAT       0.020
 DKI      plan-4    NAO       0.020
 DKI      plan-4    CAX       0.020
 DKI      plan-4    NAA       0.020
 DKI      plan-4    NAR       0.020
 DKI      plan-4    HAA2      0.020
 DKI      plan-4    HAA1      0.020
 DKI      plan-4    HAR       0.020
 DKI      plan-5    NAA       0.020
 DKI      plan-5    CAT       0.020
 DKI      plan-5    HAA1      0.020
 DKI      plan-5    HAA2      0.020
 DKI      plan-6    NAR       0.020
 DKI      plan-6    CAX       0.020
 DKI      plan-6    CAW       0.020
 DKI      plan-6    HAR       0.020
 DKI      plan-7    CAW       0.020
 DKI      plan-7    NAR       0.020
 DKI      plan-7    CAL       0.020
 DKI      plan-7    CAK       0.020
 DKI      plan-7    CAN       0.020
 DKI      plan-7    CAM       0.020
 DKI      plan-7    CAY       0.020
 DKI      plan-7    HAL       0.020
 DKI      plan-7    HAN       0.020
 DKI      plan-7    HAK       0.020
 DKI      plan-7    HAM       0.020
 DKI      plan-7    SBB       0.020
 DKI      plan-7    HAR       0.020
 DKI      plan-8    NAB       0.020
 DKI      plan-8    SBB       0.020
 DKI      plan-8    HAB1      0.020
 DKI      plan-8    HAB2      0.020
# ------------------------------------------------------
