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
AKD      AKD '5-bromo-2-[(3S)-piperidin-3-ylamino]' non-polymer        31  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AKD
#
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
 AKD           BRAC   BR   BR        0.000      0.000    0.000    0.000
 AKD           CAN    C    CR6       0.000     -1.881    0.176    0.070
 AKD           CAD    C    CR16      0.000     -2.674   -0.948    0.258
 AKD           HAD    H    H         0.000     -2.211   -1.921    0.363
 AKD           CAF    C    CR16      0.000     -2.459    1.419   -0.066
 AKD           HAF    H    H         0.000     -1.836    2.293   -0.214
 AKD           CAP    C    CR6       0.000     -3.851    1.553   -0.014
 AKD           CAM    C    C         0.000     -4.473    2.877   -0.158
 AKD           OAB    O    OC       -0.500     -5.707    3.008    0.003
 AKD           OAA    O    OC       -0.500     -3.770    3.872   -0.442
 AKD           CAO    C    CR6       0.000     -4.649    0.413    0.177
 AKD           CAE    C    CR16      0.000     -4.047   -0.833    0.312
 AKD           HAE    H    H         0.000     -4.658   -1.715    0.460
 AKD           NAL    N    NH1       0.000     -6.030    0.529    0.231
 AKD           HNAL   H    H         0.000     -6.461    1.442    0.216
 AKD           CAQ    C    CH1       0.000     -6.865   -0.673    0.309
 AKD           HAQ    H    H         0.000     -6.351   -1.438    0.909
 AKD           CAI    C    CH2       0.000     -8.204   -0.323    0.964
 AKD           HAI    H    H         0.000     -8.697    0.465    0.391
 AKD           HAIA   H    H         0.000     -8.034    0.023    1.985
 AKD           CAG    C    CH2       0.000     -9.092   -1.571    0.987
 AKD           HAGA   H    H         0.000    -10.064   -1.319    1.415
 AKD           HAG    H    H         0.000     -8.618   -2.345    1.595
 AKD           CAJ    C    CH2       0.000     -7.117   -1.214   -1.100
 AKD           HAJ    H    H         0.000     -6.163   -1.476   -1.564
 AKD           HAJA   H    H         0.000     -7.613   -0.447   -1.699
 AKD           NAK    N    NH1       0.000     -7.970   -2.406   -1.024
 AKD           HNAK   H    H         0.000     -7.692   -3.327   -1.331
 AKD           CAH    C    CH2       0.000     -9.280   -2.085   -0.442
 AKD           HAHA   H    H         0.000     -9.901   -2.983   -0.428
 AKD           HAH    H    H         0.000     -9.767   -1.317   -1.046
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
 AKD      BRAC   n/a    CAN    START
 AKD      CAN    BRAC   CAF    .
 AKD      CAD    CAN    HAD    .
 AKD      HAD    CAD    .      .
 AKD      CAF    CAN    CAP    .
 AKD      HAF    CAF    .      .
 AKD      CAP    CAF    CAO    .
 AKD      CAM    CAP    OAA    .
 AKD      OAB    CAM    .      .
 AKD      OAA    CAM    .      .
 AKD      CAO    CAP    NAL    .
 AKD      CAE    CAO    HAE    .
 AKD      HAE    CAE    .      .
 AKD      NAL    CAO    CAQ    .
 AKD      HNAL   NAL    .      .
 AKD      CAQ    NAL    CAJ    .
 AKD      HAQ    CAQ    .      .
 AKD      CAI    CAQ    CAG    .
 AKD      HAI    CAI    .      .
 AKD      HAIA   CAI    .      .
 AKD      CAG    CAI    HAG    .
 AKD      HAGA   CAG    .      .
 AKD      HAG    CAG    .      .
 AKD      CAJ    CAQ    NAK    .
 AKD      HAJ    CAJ    .      .
 AKD      HAJA   CAJ    .      .
 AKD      NAK    CAJ    CAH    .
 AKD      HNAK   NAK    .      .
 AKD      CAH    NAK    HAH    .
 AKD      HAHA   CAH    .      .
 AKD      HAH    CAH    .      END
 AKD      CAD    CAE    .    ADD
 AKD      CAG    CAH    .    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
 AKD      OAA    CAM       deloc       1.250    0.020
 AKD      OAB    CAM       deloc       1.250    0.020
 AKD      CAN    BRAC      single      1.890    0.020
 AKD      CAD    CAE       double      1.390    0.020
 AKD      CAD    CAN       single      1.390    0.020
 AKD      CAE    CAO       single      1.390    0.020
 AKD      CAF    CAN       double      1.390    0.020
 AKD      CAP    CAF       single      1.390    0.020
 AKD      CAG    CAH       single      1.524    0.020
 AKD      CAG    CAI       single      1.524    0.020
 AKD      CAH    NAK       single      1.450    0.020
 AKD      CAI    CAQ       single      1.524    0.020
 AKD      NAK    CAJ       single      1.450    0.020
 AKD      CAJ    CAQ       single      1.524    0.020
 AKD      NAL    CAO       single      1.350    0.020
 AKD      CAQ    NAL       single      1.450    0.020
 AKD      CAM    CAP       single      1.500    0.020
 AKD      CAO    CAP       double      1.487    0.020
 AKD      HAD    CAD       single      1.083    0.020
 AKD      HAE    CAE       single      1.083    0.020
 AKD      HAF    CAF       single      1.083    0.020
 AKD      HAG    CAG       single      1.092    0.020
 AKD      HAGA   CAG       single      1.092    0.020
 AKD      HAH    CAH       single      1.092    0.020
 AKD      HAHA   CAH       single      1.092    0.020
 AKD      HAI    CAI       single      1.092    0.020
 AKD      HAIA   CAI       single      1.092    0.020
 AKD      HAJ    CAJ       single      1.092    0.020
 AKD      HAJA   CAJ       single      1.092    0.020
 AKD      HNAK   NAK       single      1.010    0.020
 AKD      HNAL   NAL       single      1.010    0.020
 AKD      HAQ    CAQ       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
 AKD      BRAC   CAN    CAD     120.000    3.000
 AKD      BRAC   CAN    CAF     120.000    3.000
 AKD      CAD    CAN    CAF     120.000    3.000
 AKD      CAN    CAD    HAD     120.000    3.000
 AKD      CAN    CAD    CAE     120.000    3.000
 AKD      HAD    CAD    CAE     120.000    3.000
 AKD      CAN    CAF    HAF     120.000    3.000
 AKD      CAN    CAF    CAP     120.000    3.000
 AKD      HAF    CAF    CAP     120.000    3.000
 AKD      CAF    CAP    CAM     120.000    3.000
 AKD      CAF    CAP    CAO     120.000    3.000
 AKD      CAM    CAP    CAO     120.000    3.000
 AKD      CAP    CAM    OAB     120.000    3.000
 AKD      CAP    CAM    OAA     120.000    3.000
 AKD      OAB    CAM    OAA     123.000    3.000
 AKD      CAP    CAO    CAE     120.000    3.000
 AKD      CAP    CAO    NAL     120.000    3.000
 AKD      CAE    CAO    NAL     120.000    3.000
 AKD      CAO    CAE    HAE     120.000    3.000
 AKD      CAO    CAE    CAD     120.000    3.000
 AKD      HAE    CAE    CAD     120.000    3.000
 AKD      CAO    NAL    HNAL    120.000    3.000
 AKD      CAO    NAL    CAQ     120.000    3.000
 AKD      HNAL   NAL    CAQ     118.500    3.000
 AKD      NAL    CAQ    HAQ     108.550    3.000
 AKD      NAL    CAQ    CAI     110.000    3.000
 AKD      NAL    CAQ    CAJ     110.000    3.000
 AKD      HAQ    CAQ    CAI     108.340    3.000
 AKD      HAQ    CAQ    CAJ     108.340    3.000
 AKD      CAI    CAQ    CAJ     109.470    3.000
 AKD      CAQ    CAI    HAI     109.470    3.000
 AKD      CAQ    CAI    HAIA    109.470    3.000
 AKD      CAQ    CAI    CAG     111.000    3.000
 AKD      HAI    CAI    HAIA    107.900    3.000
 AKD      HAI    CAI    CAG     109.470    3.000
 AKD      HAIA   CAI    CAG     109.470    3.000
 AKD      CAI    CAG    HAGA    109.470    3.000
 AKD      CAI    CAG    HAG     109.470    3.000
 AKD      CAI    CAG    CAH     111.000    3.000
 AKD      HAGA   CAG    HAG     107.900    3.000
 AKD      HAGA   CAG    CAH     109.470    3.000
 AKD      HAG    CAG    CAH     109.470    3.000
 AKD      CAQ    CAJ    HAJ     109.470    3.000
 AKD      CAQ    CAJ    HAJA    109.470    3.000
 AKD      CAQ    CAJ    NAK     110.000    3.000
 AKD      HAJ    CAJ    HAJA    107.900    3.000
 AKD      HAJ    CAJ    NAK     109.470    3.000
 AKD      HAJA   CAJ    NAK     109.470    3.000
 AKD      CAJ    NAK    HNAK    118.500    3.000
 AKD      CAJ    NAK    CAH     120.000    3.000
 AKD      HNAK   NAK    CAH     118.500    3.000
 AKD      NAK    CAH    HAHA    109.470    3.000
 AKD      NAK    CAH    HAH     109.470    3.000
 AKD      NAK    CAH    CAG     112.000    3.000
 AKD      HAHA   CAH    HAH     107.900    3.000
 AKD      HAHA   CAH    CAG     109.470    3.000
 AKD      HAH    CAH    CAG     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
 AKD      CONST_1  BRAC   CAN    CAD    CAE      180.000    0.000   0
 AKD      CONST_2  CAN    CAD    CAE    CAO        0.000    0.000   0
 AKD      CONST_3  BRAC   CAN    CAF    CAP      180.000    0.000   0
 AKD      CONST_4  CAN    CAF    CAP    CAO        0.000    0.000   0
 AKD      var_1    CAF    CAP    CAM    OAA        6.105   20.000   1
 AKD      CONST_5  CAF    CAP    CAO    NAL      180.000    0.000   0
 AKD      CONST_6  CAP    CAO    CAE    CAD        0.000    0.000   0
 AKD      var_2    CAP    CAO    NAL    CAQ      174.494   20.000   1
 AKD      var_3    CAO    NAL    CAQ    CAJ      -85.174   20.000   3
 AKD      var_4    NAL    CAQ    CAI    CAG      180.000   20.000   3
 AKD      var_5    CAQ    CAI    CAG    CAH      -60.000   20.000   3
 AKD      var_6    CAI    CAG    CAH    NAK       60.000   20.000   3
 AKD      var_7    NAL    CAQ    CAJ    NAK      180.000   20.000   3
 AKD      var_8    CAQ    CAJ    NAK    CAH       60.000   20.000   3
 AKD      var_9    CAJ    NAK    CAH    CAG      -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
 AKD      chir_01  CAQ    CAI    CAJ    NAL       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
 AKD      plan-1    CAD       0.020
 AKD      plan-1    CAE       0.020
 AKD      plan-1    CAN       0.020
 AKD      plan-1    HAD       0.020
 AKD      plan-1    CAF       0.020
 AKD      plan-1    CAO       0.020
 AKD      plan-1    CAP       0.020
 AKD      plan-1    HAE       0.020
 AKD      plan-1    HAF       0.020
 AKD      plan-1    BRAC      0.020
 AKD      plan-1    NAL       0.020
 AKD      plan-1    CAM       0.020
 AKD      plan-1    HNAL      0.020
 AKD      plan-2    NAK       0.020
 AKD      plan-2    CAH       0.020
 AKD      plan-2    CAJ       0.020
 AKD      plan-2    HNAK      0.020
 AKD      plan-3    NAL       0.020
 AKD      plan-3    CAO       0.020
 AKD      plan-3    CAQ       0.020
 AKD      plan-3    HNAL      0.020
 AKD      plan-4    CAM       0.020
 AKD      plan-4    OAA       0.020
 AKD      plan-4    OAB       0.020
 AKD      plan-4    CAP       0.020
# ------------------------------------------------------
