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
AJD      AJD '5-bromo-2-[(3R)-piperidin-3-ylamino]' non-polymer        31  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AJD
#
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
 AJD           BRAC   BR   BR        0.000      0.000    0.000    0.000
 AJD           CAN    C    CR6       0.000     -1.883    0.174   -0.020
 AJD           CAD    C    CR16      0.000     -2.679   -0.956   -0.136
 AJD           HAD    H    H         0.000     -2.218   -1.933   -0.213
 AJD           CAF    C    CR16      0.000     -2.457    1.423    0.081
 AJD           HAF    H    H         0.000     -1.831    2.302    0.171
 AJD           CAP    C    CR6       0.000     -3.849    1.553    0.067
 AJD           CAM    C    C         0.000     -4.469    2.885    0.174
 AJD           OAB    O    OC       -0.500     -5.712    2.990    0.272
 AJD           OAA    O    OC       -0.500     -3.754    3.911    0.169
 AJD           CAO    C    CR6       0.000     -4.651    0.407   -0.051
 AJD           CAE    C    CR16      0.000     -4.054   -0.843   -0.153
 AJD           HAE    H    H         0.000     -4.669   -1.730   -0.245
 AJD           NAL    N    NH1       0.000     -6.035    0.523   -0.067
 AJD           HNAL   H    H         0.000     -6.468    1.421    0.092
 AJD           CAQ    C    CH1       0.000     -6.867   -0.657   -0.316
 AJD           HAQ    H    H         0.000     -6.360   -1.319   -1.031
 AJD           CAI    C    CH2       0.000     -8.216   -0.221   -0.891
 AJD           HAI    H    H         0.000     -8.061    0.278   -1.850
 AJD           HAIA   H    H         0.000     -8.703    0.469   -0.198
 AJD           CAG    C    CH2       0.000     -9.101   -1.454   -1.092
 AJD           HAGA   H    H         0.000     -8.634   -2.125   -1.816
 AJD           HAG    H    H         0.000    -10.080   -1.145   -1.462
 AJD           CAJ    C    CH2       0.000     -7.095   -1.406    0.999
 AJD           HAJ    H    H         0.000     -7.585   -0.743    1.715
 AJD           HAJA   H    H         0.000     -6.134   -1.731    1.404
 AJD           NAK    N    NH1       0.000     -7.946   -2.578    0.753
 AJD           HNAK   H    H         0.000     -7.661   -3.534    0.913
 AJD           CAH    C    CH2       0.000     -9.265   -2.180    0.245
 AJD           HAHA   H    H         0.000     -9.745   -1.515    0.966
 AJD           HAH    H    H         0.000     -9.883   -3.070    0.105
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
 AJD      BRAC   n/a    CAN    START
 AJD      CAN    BRAC   CAF    .
 AJD      CAD    CAN    HAD    .
 AJD      HAD    CAD    .      .
 AJD      CAF    CAN    CAP    .
 AJD      HAF    CAF    .      .
 AJD      CAP    CAF    CAO    .
 AJD      CAM    CAP    OAA    .
 AJD      OAB    CAM    .      .
 AJD      OAA    CAM    .      .
 AJD      CAO    CAP    NAL    .
 AJD      CAE    CAO    HAE    .
 AJD      HAE    CAE    .      .
 AJD      NAL    CAO    CAQ    .
 AJD      HNAL   NAL    .      .
 AJD      CAQ    NAL    CAJ    .
 AJD      HAQ    CAQ    .      .
 AJD      CAI    CAQ    CAG    .
 AJD      HAI    CAI    .      .
 AJD      HAIA   CAI    .      .
 AJD      CAG    CAI    HAG    .
 AJD      HAGA   CAG    .      .
 AJD      HAG    CAG    .      .
 AJD      CAJ    CAQ    NAK    .
 AJD      HAJ    CAJ    .      .
 AJD      HAJA   CAJ    .      .
 AJD      NAK    CAJ    CAH    .
 AJD      HNAK   NAK    .      .
 AJD      CAH    NAK    HAH    .
 AJD      HAHA   CAH    .      .
 AJD      HAH    CAH    .      END
 AJD      CAD    CAE    .    ADD
 AJD      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
 AJD      OAA    CAM       deloc       1.250    0.020
 AJD      OAB    CAM       deloc       1.250    0.020
 AJD      CAN    BRAC      single      1.890    0.020
 AJD      CAD    CAE       double      1.390    0.020
 AJD      CAD    CAN       single      1.390    0.020
 AJD      HAD    CAD       single      1.083    0.020
 AJD      CAE    CAO       single      1.390    0.020
 AJD      HAE    CAE       single      1.083    0.020
 AJD      CAF    CAN       double      1.390    0.020
 AJD      CAP    CAF       single      1.390    0.020
 AJD      HAF    CAF       single      1.083    0.020
 AJD      CAG    CAH       single      1.524    0.020
 AJD      CAG    CAI       single      1.524    0.020
 AJD      HAG    CAG       single      1.092    0.020
 AJD      HAGA   CAG       single      1.092    0.020
 AJD      CAH    NAK       single      1.450    0.020
 AJD      HAH    CAH       single      1.092    0.020
 AJD      HAHA   CAH       single      1.092    0.020
 AJD      CAI    CAQ       single      1.524    0.020
 AJD      HAI    CAI       single      1.092    0.020
 AJD      HAIA   CAI       single      1.092    0.020
 AJD      NAK    CAJ       single      1.450    0.020
 AJD      CAJ    CAQ       single      1.524    0.020
 AJD      HAJ    CAJ       single      1.092    0.020
 AJD      HAJA   CAJ       single      1.092    0.020
 AJD      HNAK   NAK       single      1.010    0.020
 AJD      NAL    CAO       single      1.350    0.020
 AJD      CAQ    NAL       single      1.450    0.020
 AJD      HNAL   NAL       single      1.010    0.020
 AJD      CAM    CAP       single      1.500    0.020
 AJD      CAO    CAP       double      1.487    0.020
 AJD      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
 AJD      BRAC   CAN    CAD     120.000    3.000
 AJD      BRAC   CAN    CAF     120.000    3.000
 AJD      CAD    CAN    CAF     120.000    3.000
 AJD      CAN    CAD    HAD     120.000    3.000
 AJD      CAN    CAD    CAE     120.000    3.000
 AJD      HAD    CAD    CAE     120.000    3.000
 AJD      CAN    CAF    HAF     120.000    3.000
 AJD      CAN    CAF    CAP     120.000    3.000
 AJD      HAF    CAF    CAP     120.000    3.000
 AJD      CAF    CAP    CAM     120.000    3.000
 AJD      CAF    CAP    CAO     120.000    3.000
 AJD      CAM    CAP    CAO     120.000    3.000
 AJD      CAP    CAM    OAB     120.000    3.000
 AJD      CAP    CAM    OAA     120.000    3.000
 AJD      OAB    CAM    OAA     123.000    3.000
 AJD      CAP    CAO    CAE     120.000    3.000
 AJD      CAP    CAO    NAL     120.000    3.000
 AJD      CAE    CAO    NAL     120.000    3.000
 AJD      CAO    CAE    HAE     120.000    3.000
 AJD      CAO    CAE    CAD     120.000    3.000
 AJD      HAE    CAE    CAD     120.000    3.000
 AJD      CAO    NAL    HNAL    120.000    3.000
 AJD      CAO    NAL    CAQ     120.000    3.000
 AJD      HNAL   NAL    CAQ     118.500    3.000
 AJD      NAL    CAQ    HAQ     108.550    3.000
 AJD      NAL    CAQ    CAI     110.000    3.000
 AJD      NAL    CAQ    CAJ     110.000    3.000
 AJD      HAQ    CAQ    CAI     108.340    3.000
 AJD      HAQ    CAQ    CAJ     108.340    3.000
 AJD      CAI    CAQ    CAJ     109.470    3.000
 AJD      CAQ    CAI    HAI     109.470    3.000
 AJD      CAQ    CAI    HAIA    109.470    3.000
 AJD      CAQ    CAI    CAG     111.000    3.000
 AJD      HAI    CAI    HAIA    107.900    3.000
 AJD      HAI    CAI    CAG     109.470    3.000
 AJD      HAIA   CAI    CAG     109.470    3.000
 AJD      CAI    CAG    HAGA    109.470    3.000
 AJD      CAI    CAG    HAG     109.470    3.000
 AJD      CAI    CAG    CAH     111.000    3.000
 AJD      HAGA   CAG    HAG     107.900    3.000
 AJD      HAGA   CAG    CAH     109.470    3.000
 AJD      HAG    CAG    CAH     109.470    3.000
 AJD      CAQ    CAJ    HAJ     109.470    3.000
 AJD      CAQ    CAJ    HAJA    109.470    3.000
 AJD      CAQ    CAJ    NAK     110.000    3.000
 AJD      HAJ    CAJ    HAJA    107.900    3.000
 AJD      HAJ    CAJ    NAK     109.470    3.000
 AJD      HAJA   CAJ    NAK     109.470    3.000
 AJD      CAJ    NAK    HNAK    118.500    3.000
 AJD      CAJ    NAK    CAH     120.000    3.000
 AJD      HNAK   NAK    CAH     118.500    3.000
 AJD      NAK    CAH    HAHA    109.470    3.000
 AJD      NAK    CAH    HAH     109.470    3.000
 AJD      NAK    CAH    CAG     112.000    3.000
 AJD      HAHA   CAH    HAH     107.900    3.000
 AJD      HAHA   CAH    CAG     109.470    3.000
 AJD      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
 AJD      CONST_1  BRAC   CAN    CAD    CAE      180.000    0.000   0
 AJD      CONST_2  CAN    CAD    CAE    CAO        0.000    0.000   0
 AJD      CONST_3  BRAC   CAN    CAF    CAP      180.000    0.000   0
 AJD      CONST_4  CAN    CAF    CAP    CAO        0.000    0.000   0
 AJD      var_1    CAF    CAP    CAM    OAA        5.809   20.000   1
 AJD      CONST_5  CAF    CAP    CAO    NAL      180.000    0.000   0
 AJD      CONST_6  CAP    CAO    CAE    CAD        0.000    0.000   0
 AJD      var_2    CAP    CAO    NAL    CAQ      174.292   20.000   1
 AJD      var_3    CAO    NAL    CAQ    CAJ       85.162   20.000   3
 AJD      var_4    NAL    CAQ    CAI    CAG      180.000   20.000   3
 AJD      var_5    CAQ    CAI    CAG    CAH       60.000   20.000   3
 AJD      var_6    CAI    CAG    CAH    NAK      -60.000   20.000   3
 AJD      var_7    NAL    CAQ    CAJ    NAK      180.000   20.000   3
 AJD      var_8    CAQ    CAJ    NAK    CAH      -60.000   20.000   3
 AJD      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
 AJD      chir_01  CAQ    CAI    CAJ    NAL       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
 AJD      plan-1    CAD       0.020
 AJD      plan-1    CAE       0.020
 AJD      plan-1    CAN       0.020
 AJD      plan-1    HAD       0.020
 AJD      plan-1    CAF       0.020
 AJD      plan-1    CAO       0.020
 AJD      plan-1    CAP       0.020
 AJD      plan-1    HAE       0.020
 AJD      plan-1    HAF       0.020
 AJD      plan-1    BRAC      0.020
 AJD      plan-1    NAL       0.020
 AJD      plan-1    CAM       0.020
 AJD      plan-1    HNAL      0.020
 AJD      plan-2    NAK       0.020
 AJD      plan-2    CAH       0.020
 AJD      plan-2    CAJ       0.020
 AJD      plan-2    HNAK      0.020
 AJD      plan-3    NAL       0.020
 AJD      plan-3    CAO       0.020
 AJD      plan-3    CAQ       0.020
 AJD      plan-3    HNAL      0.020
 AJD      plan-4    CAM       0.020
 AJD      plan-4    OAA       0.020
 AJD      plan-4    OAB       0.020
 AJD      plan-4    CAP       0.020
# ------------------------------------------------------
