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
ZXB      ZXB '(2S,3R,4S,5R)-2-benzylpiperidine-3,4' non-polymer        33  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZXB
#
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
 ZXB           OAC    O    OH1       0.000      0.000    0.000    0.000
 ZXB           HOAC   H    H         0.000      0.922   -0.092    0.277
 ZXB           CAO    C    CH1       0.000     -0.852   -0.084    1.145
 ZXB           HAO    H    H         0.000     -0.711   -1.057    1.636
 ZXB           CAN    C    CH1       0.000     -0.504    1.038    2.126
 ZXB           HAN    H    H         0.000     -1.131    0.950    3.024
 ZXB           OAB    O    OH1       0.000      0.874    0.941    2.494
 ZXB           HOAB   H    H         0.000      1.093    1.654    3.109
 ZXB           CAM    C    CH1       0.000     -0.759    2.391    1.453
 ZXB           HAM    H    H         0.000     -0.103    2.495    0.578
 ZXB           OAA    O    OH1       0.000     -0.490    3.443    2.381
 ZXB           HOAA   H    H         0.000     -0.654    4.296    1.956
 ZXB           CAI    C    CH2       0.000     -2.221    2.464    1.007
 ZXB           HAI    H    H         0.000     -2.402    3.423    0.516
 ZXB           HAIA   H    H         0.000     -2.871    2.375    1.880
 ZXB           NAK    N    NH1       0.000     -2.504    1.370    0.069
 ZXB           HNAK   H    H         0.000     -2.794    1.501   -0.889
 ZXB           CAP    C    CH1       0.000     -2.311    0.062    0.708
 ZXB           HAP    H    H         0.000     -2.966   -0.017    1.586
 ZXB           CAJ    C    CH2       0.000     -2.658   -1.047   -0.289
 ZXB           HAJ    H    H         0.000     -2.429   -2.018    0.154
 ZXB           HAJA   H    H         0.000     -2.069   -0.915   -1.199
 ZXB           CAL    C    CR6       0.000     -4.126   -0.979   -0.624
 ZXB           CAG    C    CR16      0.000     -4.556   -0.208   -1.687
 ZXB           HAG    H    H         0.000     -3.839    0.347   -2.278
 ZXB           CAH    C    CR16      0.000     -5.040   -1.691    0.129
 ZXB           HAH    H    H         0.000     -4.702   -2.298    0.960
 ZXB           CAF    C    CR16      0.000     -6.387   -1.628   -0.178
 ZXB           HAF    H    H         0.000     -7.104   -2.184    0.413
 ZXB           CAD    C    CR16      0.000     -6.818   -0.856   -1.241
 ZXB           HAD    H    H         0.000     -7.872   -0.807   -1.482
 ZXB           CAE    C    CR16      0.000     -5.903   -0.146   -1.996
 ZXB           HAE    H    H         0.000     -6.241    0.458   -2.828
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
 ZXB      OAC    n/a    CAO    START
 ZXB      HOAC   OAC    .      .
 ZXB      CAO    OAC    CAP    .
 ZXB      HAO    CAO    .      .
 ZXB      CAN    CAO    CAM    .
 ZXB      HAN    CAN    .      .
 ZXB      OAB    CAN    HOAB   .
 ZXB      HOAB   OAB    .      .
 ZXB      CAM    CAN    CAI    .
 ZXB      HAM    CAM    .      .
 ZXB      OAA    CAM    HOAA   .
 ZXB      HOAA   OAA    .      .
 ZXB      CAI    CAM    NAK    .
 ZXB      HAI    CAI    .      .
 ZXB      HAIA   CAI    .      .
 ZXB      NAK    CAI    HNAK   .
 ZXB      HNAK   NAK    .      .
 ZXB      CAP    CAO    CAJ    .
 ZXB      HAP    CAP    .      .
 ZXB      CAJ    CAP    CAL    .
 ZXB      HAJ    CAJ    .      .
 ZXB      HAJA   CAJ    .      .
 ZXB      CAL    CAJ    CAH    .
 ZXB      CAG    CAL    HAG    .
 ZXB      HAG    CAG    .      .
 ZXB      CAH    CAL    CAF    .
 ZXB      HAH    CAH    .      .
 ZXB      CAF    CAH    CAD    .
 ZXB      HAF    CAF    .      .
 ZXB      CAD    CAF    CAE    .
 ZXB      HAD    CAD    .      .
 ZXB      CAE    CAD    HAE    .
 ZXB      HAE    CAE    .      END
 ZXB      CAG    CAE    .    ADD
 ZXB      CAP    NAK    .    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
 ZXB      CAG    CAE       double      1.390    0.020
 ZXB      CAG    CAL       single      1.390    0.020
 ZXB      CAE    CAD       single      1.390    0.020
 ZXB      CAD    CAF       double      1.390    0.020
 ZXB      CAF    CAH       single      1.390    0.020
 ZXB      CAH    CAL       double      1.390    0.020
 ZXB      CAL    CAJ       single      1.511    0.020
 ZXB      CAJ    CAP       single      1.524    0.020
 ZXB      CAP    NAK       single      1.450    0.020
 ZXB      CAP    CAO       single      1.524    0.020
 ZXB      NAK    CAI       single      1.450    0.020
 ZXB      CAI    CAM       single      1.524    0.020
 ZXB      OAA    CAM       single      1.432    0.020
 ZXB      CAM    CAN       single      1.524    0.020
 ZXB      OAB    CAN       single      1.432    0.020
 ZXB      CAN    CAO       single      1.524    0.020
 ZXB      CAO    OAC       single      1.432    0.020
 ZXB      HAG    CAG       single      1.083    0.020
 ZXB      HAE    CAE       single      1.083    0.020
 ZXB      HAD    CAD       single      1.083    0.020
 ZXB      HAF    CAF       single      1.083    0.020
 ZXB      HAH    CAH       single      1.083    0.020
 ZXB      HAJ    CAJ       single      1.092    0.020
 ZXB      HAJA   CAJ       single      1.092    0.020
 ZXB      HAP    CAP       single      1.099    0.020
 ZXB      HNAK   NAK       single      1.010    0.020
 ZXB      HAI    CAI       single      1.092    0.020
 ZXB      HAIA   CAI       single      1.092    0.020
 ZXB      HAM    CAM       single      1.099    0.020
 ZXB      HOAA   OAA       single      0.967    0.020
 ZXB      HAN    CAN       single      1.099    0.020
 ZXB      HOAB   OAB       single      0.967    0.020
 ZXB      HAO    CAO       single      1.099    0.020
 ZXB      HOAC   OAC       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
 ZXB      HOAC   OAC    CAO     109.470    3.000
 ZXB      OAC    CAO    HAO     109.470    3.000
 ZXB      OAC    CAO    CAN     109.470    3.000
 ZXB      OAC    CAO    CAP     109.470    3.000
 ZXB      HAO    CAO    CAN     108.340    3.000
 ZXB      HAO    CAO    CAP     108.340    3.000
 ZXB      CAN    CAO    CAP     111.000    3.000
 ZXB      CAO    CAN    HAN     108.340    3.000
 ZXB      CAO    CAN    OAB     109.470    3.000
 ZXB      CAO    CAN    CAM     111.000    3.000
 ZXB      HAN    CAN    OAB     109.470    3.000
 ZXB      HAN    CAN    CAM     108.340    3.000
 ZXB      OAB    CAN    CAM     109.470    3.000
 ZXB      CAN    OAB    HOAB    109.470    3.000
 ZXB      CAN    CAM    HAM     108.340    3.000
 ZXB      CAN    CAM    OAA     109.470    3.000
 ZXB      CAN    CAM    CAI     111.000    3.000
 ZXB      HAM    CAM    OAA     109.470    3.000
 ZXB      HAM    CAM    CAI     108.340    3.000
 ZXB      OAA    CAM    CAI     109.470    3.000
 ZXB      CAM    OAA    HOAA    109.470    3.000
 ZXB      CAM    CAI    HAI     109.470    3.000
 ZXB      CAM    CAI    HAIA    109.470    3.000
 ZXB      CAM    CAI    NAK     110.000    3.000
 ZXB      HAI    CAI    HAIA    107.900    3.000
 ZXB      HAI    CAI    NAK     109.470    3.000
 ZXB      HAIA   CAI    NAK     109.470    3.000
 ZXB      CAI    NAK    HNAK    118.500    3.000
 ZXB      CAI    NAK    CAP     120.000    3.000
 ZXB      HNAK   NAK    CAP     118.500    3.000
 ZXB      CAO    CAP    HAP     108.340    3.000
 ZXB      CAO    CAP    CAJ     111.000    3.000
 ZXB      CAO    CAP    NAK     110.000    3.000
 ZXB      HAP    CAP    CAJ     108.340    3.000
 ZXB      HAP    CAP    NAK     108.550    3.000
 ZXB      CAJ    CAP    NAK     110.000    3.000
 ZXB      CAP    CAJ    HAJ     109.470    3.000
 ZXB      CAP    CAJ    HAJA    109.470    3.000
 ZXB      CAP    CAJ    CAL     109.470    3.000
 ZXB      HAJ    CAJ    HAJA    107.900    3.000
 ZXB      HAJ    CAJ    CAL     109.470    3.000
 ZXB      HAJA   CAJ    CAL     109.470    3.000
 ZXB      CAJ    CAL    CAG     120.000    3.000
 ZXB      CAJ    CAL    CAH     120.000    3.000
 ZXB      CAG    CAL    CAH     120.000    3.000
 ZXB      CAL    CAG    HAG     120.000    3.000
 ZXB      CAL    CAG    CAE     120.000    3.000
 ZXB      HAG    CAG    CAE     120.000    3.000
 ZXB      CAL    CAH    HAH     120.000    3.000
 ZXB      CAL    CAH    CAF     120.000    3.000
 ZXB      HAH    CAH    CAF     120.000    3.000
 ZXB      CAH    CAF    HAF     120.000    3.000
 ZXB      CAH    CAF    CAD     120.000    3.000
 ZXB      HAF    CAF    CAD     120.000    3.000
 ZXB      CAF    CAD    HAD     120.000    3.000
 ZXB      CAF    CAD    CAE     120.000    3.000
 ZXB      HAD    CAD    CAE     120.000    3.000
 ZXB      CAD    CAE    HAE     120.000    3.000
 ZXB      CAD    CAE    CAG     120.000    3.000
 ZXB      HAE    CAE    CAG     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
 ZXB      var_1    HOAC   OAC    CAO    CAP      179.974   20.000   1
 ZXB      var_2    OAC    CAO    CAN    CAM       60.000   20.000   3
 ZXB      var_3    CAO    CAN    OAB    HOAB     179.664   20.000   1
 ZXB      var_4    CAO    CAN    CAM    CAI       60.000   20.000   3
 ZXB      var_5    CAN    CAM    OAA    HOAA    -179.835   20.000   1
 ZXB      var_6    CAN    CAM    CAI    NAK      -60.000   20.000   3
 ZXB      var_7    CAM    CAI    NAK    CAP       60.000   20.000   3
 ZXB      var_8    OAC    CAO    CAP    CAJ       60.000   20.000   3
 ZXB      var_9    CAO    CAP    NAK    CAI      -60.000   20.000   3
 ZXB      var_10   CAO    CAP    CAJ    CAL      174.927   20.000   3
 ZXB      var_11   CAP    CAJ    CAL    CAH      -90.090   20.000   2
 ZXB      CONST_1  CAJ    CAL    CAG    CAE      180.000    0.000   0
 ZXB      CONST_2  CAL    CAG    CAE    CAD        0.000    0.000   0
 ZXB      CONST_3  CAJ    CAL    CAH    CAF      180.000    0.000   0
 ZXB      CONST_4  CAL    CAH    CAF    CAD        0.000    0.000   0
 ZXB      CONST_5  CAH    CAF    CAD    CAE        0.000    0.000   0
 ZXB      CONST_6  CAF    CAD    CAE    CAG        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
 ZXB      chir_01  CAP    CAJ    NAK    CAO       positiv
 ZXB      chir_02  CAM    CAI    OAA    CAN       negativ
 ZXB      chir_03  CAN    CAM    OAB    CAO       positiv
 ZXB      chir_04  CAO    CAP    CAN    OAC       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
 ZXB      plan-1    CAG       0.020
 ZXB      plan-1    CAE       0.020
 ZXB      plan-1    CAL       0.020
 ZXB      plan-1    HAG       0.020
 ZXB      plan-1    CAD       0.020
 ZXB      plan-1    CAF       0.020
 ZXB      plan-1    CAH       0.020
 ZXB      plan-1    HAE       0.020
 ZXB      plan-1    HAD       0.020
 ZXB      plan-1    HAF       0.020
 ZXB      plan-1    HAH       0.020
 ZXB      plan-1    CAJ       0.020
 ZXB      plan-2    NAK       0.020
 ZXB      plan-2    CAP       0.020
 ZXB      plan-2    CAI       0.020
 ZXB      plan-2    HNAK      0.020
# ------------------------------------------------------
