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
PP0      PP0 '"ethyl 4-[(4-benzylpiperazin-1-yl)ca' non-polymer        60  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PP0
#
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
 PP0           OAF    O    O         0.000      0.000    0.000    0.000
 PP0           CAU    C    C         0.000     -1.172   -0.169   -0.278
 PP0           CAY    C    CR5       0.000     -1.623   -1.465   -0.816
 PP0           CAX    C    CR5       0.000     -1.681   -1.825   -2.150
 PP0           CAD    C    CH3       0.000     -1.291   -0.954   -3.316
 PP0           HADB   H    H         0.000     -1.873   -1.215   -4.161
 PP0           HADA   H    H         0.000     -1.461    0.062   -3.070
 PP0           HAD    H    H         0.000     -0.265   -1.098   -3.537
 PP0           NBC    N    NR5       0.000     -2.140   -3.084   -2.228
 PP0           CAM    C    CH2       0.000     -2.345   -3.836   -3.469
 PP0           HAM    H    H         0.000     -2.194   -4.900   -3.278
 PP0           HAMA   H    H         0.000     -1.629   -3.497   -4.221
 PP0           CAB    C    CH3       0.000     -3.769   -3.604   -3.978
 PP0           HABB   H    H         0.000     -3.921   -4.147   -4.876
 PP0           HABA   H    H         0.000     -4.467   -3.931   -3.249
 PP0           HAB    H    H         0.000     -3.918   -2.571   -4.165
 PP0           CAZ    C    CR5       0.000     -2.386   -3.558   -0.958
 PP0           CAW    C    CR5       0.000     -2.077   -2.573   -0.067
 PP0           CAC    C    CH3       0.000     -2.192   -2.653    1.434
 PP0           HACB   H    H         0.000     -2.394   -1.690    1.826
 PP0           HACA   H    H         0.000     -2.980   -3.312    1.694
 PP0           HAC    H    H         0.000     -1.282   -3.014    1.840
 PP0           CAT    C    C         0.000     -2.892   -4.892   -0.621
 PP0           OAE    O    O        -0.500     -3.076   -5.209    0.575
 PP0           OAS    O    O2       -0.500     -3.140   -5.715   -1.531
 PP0           CAL    C    CH2       0.000     -3.659   -7.081   -1.196
 PP0           HAL    H    H         0.000     -4.595   -6.956   -0.648
 PP0           HALA   H    H         0.000     -2.923   -7.567   -0.552
 PP0           CAA    C    CH3       0.000     -3.903   -7.943   -2.437
 PP0           HAAB   H    H         0.000     -2.995   -8.065   -2.971
 PP0           HAAA   H    H         0.000     -4.267   -8.895   -2.144
 PP0           HAA    H    H         0.000     -4.617   -7.473   -3.063
 PP0           NBB    N    N         0.000     -2.058    0.829   -0.094
 PP0           CAP    C    CH2       0.000     -1.630    2.131    0.442
 PP0           HAPA   H    H         0.000     -1.709    2.896   -0.333
 PP0           HAP    H    H         0.000     -0.596    2.069    0.787
 PP0           CAQ    C    CH2       0.000     -3.480    0.647   -0.424
 PP0           HAQ    H    H         0.000     -3.676   -0.402   -0.654
 PP0           HAQA   H    H         0.000     -3.743    1.263   -1.286
 PP0           CAO    C    CH2       0.000     -4.320    1.071    0.785
 PP0           HAO    H    H         0.000     -4.137    0.386    1.615
 PP0           HAOA   H    H         0.000     -5.379    1.046    0.521
 PP0           NBA    N    NT        0.000     -3.944    2.435    1.183
 PP0           CAN    C    CH2       0.000     -2.542    2.497    1.617
 PP0           HANA   H    H         0.000     -2.383    1.792    2.436
 PP0           HAN    H    H         0.000     -2.311    3.508    1.959
 PP0           CAR    C    CH2       0.000     -4.842    2.944    2.229
 PP0           HAR    H    H         0.000     -4.481    3.914    2.577
 PP0           HARA   H    H         0.000     -4.862    2.242    3.065
 PP0           CAV    C    CR6       0.000     -6.232    3.096    1.666
 PP0           CAJ    C    CR16      0.000     -6.620    4.294    1.096
 PP0           HAJ    H    H         0.000     -5.923    5.122    1.049
 PP0           CAH    C    CR16      0.000     -7.897    4.436    0.585
 PP0           HAH    H    H         0.000     -8.201    5.374    0.139
 PP0           CAK    C    CR16      0.000     -7.125    2.043    1.737
 PP0           HAK    H    H         0.000     -6.826    1.109    2.196
 PP0           CAI    C    CR16      0.000     -8.400    2.183    1.221
 PP0           HAI    H    H         0.000     -9.097    1.356    1.269
 PP0           CAG    C    CR16      0.000     -8.785    3.379    0.645
 PP0           HAG    H    H         0.000     -9.783    3.487    0.240
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
 PP0      OAF    n/a    CAU    START
 PP0      CAU    OAF    NBB    .
 PP0      CAY    CAU    CAX    .
 PP0      CAX    CAY    NBC    .
 PP0      CAD    CAX    HAD    .
 PP0      HADB   CAD    .      .
 PP0      HADA   CAD    .      .
 PP0      HAD    CAD    .      .
 PP0      NBC    CAX    CAZ    .
 PP0      CAM    NBC    CAB    .
 PP0      HAM    CAM    .      .
 PP0      HAMA   CAM    .      .
 PP0      CAB    CAM    HAB    .
 PP0      HABB   CAB    .      .
 PP0      HABA   CAB    .      .
 PP0      HAB    CAB    .      .
 PP0      CAZ    NBC    CAT    .
 PP0      CAW    CAZ    CAC    .
 PP0      CAC    CAW    HAC    .
 PP0      HACB   CAC    .      .
 PP0      HACA   CAC    .      .
 PP0      HAC    CAC    .      .
 PP0      CAT    CAZ    OAS    .
 PP0      OAE    CAT    .      .
 PP0      OAS    CAT    CAL    .
 PP0      CAL    OAS    CAA    .
 PP0      HAL    CAL    .      .
 PP0      HALA   CAL    .      .
 PP0      CAA    CAL    HAA    .
 PP0      HAAB   CAA    .      .
 PP0      HAAA   CAA    .      .
 PP0      HAA    CAA    .      .
 PP0      NBB    CAU    CAQ    .
 PP0      CAP    NBB    HAP    .
 PP0      HAPA   CAP    .      .
 PP0      HAP    CAP    .      .
 PP0      CAQ    NBB    CAO    .
 PP0      HAQ    CAQ    .      .
 PP0      HAQA   CAQ    .      .
 PP0      CAO    CAQ    NBA    .
 PP0      HAO    CAO    .      .
 PP0      HAOA   CAO    .      .
 PP0      NBA    CAO    CAR    .
 PP0      CAN    NBA    HAN    .
 PP0      HANA   CAN    .      .
 PP0      HAN    CAN    .      .
 PP0      CAR    NBA    CAV    .
 PP0      HAR    CAR    .      .
 PP0      HARA   CAR    .      .
 PP0      CAV    CAR    CAK    .
 PP0      CAJ    CAV    CAH    .
 PP0      HAJ    CAJ    .      .
 PP0      CAH    CAJ    HAH    .
 PP0      HAH    CAH    .      .
 PP0      CAK    CAV    CAI    .
 PP0      HAK    CAK    .      .
 PP0      CAI    CAK    CAG    .
 PP0      HAI    CAI    .      .
 PP0      CAG    CAI    HAG    .
 PP0      HAG    CAG    .      END
 PP0      CAG    CAH    .    ADD
 PP0      CAN    CAP    .    ADD
 PP0      CAW    CAY    .    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
 PP0      CAA    CAL       single      1.513    0.020
 PP0      HAA    CAA       single      1.059    0.020
 PP0      HAAA   CAA       single      1.059    0.020
 PP0      HAAB   CAA       single      1.059    0.020
 PP0      CAB    CAM       single      1.513    0.020
 PP0      HAB    CAB       single      1.059    0.020
 PP0      HABA   CAB       single      1.059    0.020
 PP0      HABB   CAB       single      1.059    0.020
 PP0      CAC    CAW       single      1.506    0.020
 PP0      HAC    CAC       single      1.059    0.020
 PP0      HACA   CAC       single      1.059    0.020
 PP0      HACB   CAC       single      1.059    0.020
 PP0      CAD    CAX       single      1.506    0.020
 PP0      HAD    CAD       single      1.059    0.020
 PP0      HADA   CAD       single      1.059    0.020
 PP0      HADB   CAD       single      1.059    0.020
 PP0      OAE    CAT       deloc       1.220    0.020
 PP0      CAU    OAF       double      1.220    0.020
 PP0      CAG    CAI       double      1.390    0.020
 PP0      CAG    CAH       single      1.390    0.020
 PP0      HAG    CAG       single      1.083    0.020
 PP0      CAH    CAJ       double      1.390    0.020
 PP0      HAH    CAH       single      1.083    0.020
 PP0      CAI    CAK       single      1.390    0.020
 PP0      HAI    CAI       single      1.083    0.020
 PP0      CAJ    CAV       single      1.390    0.020
 PP0      HAJ    CAJ       single      1.083    0.020
 PP0      CAK    CAV       double      1.390    0.020
 PP0      HAK    CAK       single      1.083    0.020
 PP0      CAL    OAS       single      1.426    0.020
 PP0      HAL    CAL       single      1.092    0.020
 PP0      HALA   CAL       single      1.092    0.020
 PP0      CAM    NBC       single      1.462    0.020
 PP0      HAM    CAM       single      1.092    0.020
 PP0      HAMA   CAM       single      1.092    0.020
 PP0      CAN    NBA       single      1.469    0.020
 PP0      CAN    CAP       single      1.524    0.020
 PP0      HAN    CAN       single      1.092    0.020
 PP0      HANA   CAN       single      1.092    0.020
 PP0      NBA    CAO       single      1.469    0.020
 PP0      CAO    CAQ       single      1.524    0.020
 PP0      HAO    CAO       single      1.092    0.020
 PP0      HAOA   CAO       single      1.092    0.020
 PP0      CAP    NBB       single      1.455    0.020
 PP0      HAP    CAP       single      1.092    0.020
 PP0      HAPA   CAP       single      1.092    0.020
 PP0      CAQ    NBB       single      1.455    0.020
 PP0      HAQ    CAQ       single      1.092    0.020
 PP0      HAQA   CAQ       single      1.092    0.020
 PP0      CAV    CAR       single      1.511    0.020
 PP0      CAR    NBA       single      1.469    0.020
 PP0      HAR    CAR       single      1.092    0.020
 PP0      HARA   CAR       single      1.092    0.020
 PP0      OAS    CAT       deloc       1.454    0.020
 PP0      CAT    CAZ       single      1.490    0.020
 PP0      NBB    CAU       single      1.330    0.020
 PP0      CAY    CAU       single      1.490    0.020
 PP0      CAW    CAZ       double      1.490    0.020
 PP0      CAW    CAY       single      1.490    0.020
 PP0      CAX    CAY       double      1.490    0.020
 PP0      NBC    CAX       single      1.337    0.020
 PP0      CAZ    NBC       single      1.337    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
 PP0      OAF    CAU    CAY     120.500    3.000
 PP0      OAF    CAU    NBB     123.000    3.000
 PP0      CAY    CAU    NBB     120.000    3.000
 PP0      CAU    CAY    CAX     117.000    3.000
 PP0      CAU    CAY    CAW     117.000    3.000
 PP0      CAX    CAY    CAW     108.000    3.000
 PP0      CAY    CAX    CAD     126.000    3.000
 PP0      CAY    CAX    NBC     108.000    3.000
 PP0      CAD    CAX    NBC     126.000    3.000
 PP0      CAX    CAD    HADB    109.470    3.000
 PP0      CAX    CAD    HADA    109.470    3.000
 PP0      CAX    CAD    HAD     109.470    3.000
 PP0      HADB   CAD    HADA    109.470    3.000
 PP0      HADB   CAD    HAD     109.470    3.000
 PP0      HADA   CAD    HAD     109.470    3.000
 PP0      CAX    NBC    CAM     126.000    3.000
 PP0      CAX    NBC    CAZ     108.000    3.000
 PP0      CAM    NBC    CAZ     126.000    3.000
 PP0      NBC    CAM    HAM     109.500    3.000
 PP0      NBC    CAM    HAMA    109.500    3.000
 PP0      NBC    CAM    CAB     109.500    3.000
 PP0      HAM    CAM    HAMA    107.900    3.000
 PP0      HAM    CAM    CAB     109.470    3.000
 PP0      HAMA   CAM    CAB     109.470    3.000
 PP0      CAM    CAB    HABB    109.470    3.000
 PP0      CAM    CAB    HABA    109.470    3.000
 PP0      CAM    CAB    HAB     109.470    3.000
 PP0      HABB   CAB    HABA    109.470    3.000
 PP0      HABB   CAB    HAB     109.470    3.000
 PP0      HABA   CAB    HAB     109.470    3.000
 PP0      NBC    CAZ    CAW     108.000    3.000
 PP0      NBC    CAZ    CAT     126.000    3.000
 PP0      CAW    CAZ    CAT     117.000    3.000
 PP0      CAZ    CAW    CAC     126.000    3.000
 PP0      CAZ    CAW    CAY     108.000    3.000
 PP0      CAC    CAW    CAY     126.000    3.000
 PP0      CAW    CAC    HACB    109.470    3.000
 PP0      CAW    CAC    HACA    109.470    3.000
 PP0      CAW    CAC    HAC     109.470    3.000
 PP0      HACB   CAC    HACA    109.470    3.000
 PP0      HACB   CAC    HAC     109.470    3.000
 PP0      HACA   CAC    HAC     109.470    3.000
 PP0      CAZ    CAT    OAE     120.500    3.000
 PP0      CAZ    CAT    OAS     120.000    3.000
 PP0      OAE    CAT    OAS     119.000    3.000
 PP0      CAT    OAS    CAL     120.000    3.000
 PP0      OAS    CAL    HAL     109.470    3.000
 PP0      OAS    CAL    HALA    109.470    3.000
 PP0      OAS    CAL    CAA     109.470    3.000
 PP0      HAL    CAL    HALA    107.900    3.000
 PP0      HAL    CAL    CAA     109.470    3.000
 PP0      HALA   CAL    CAA     109.470    3.000
 PP0      CAL    CAA    HAAB    109.470    3.000
 PP0      CAL    CAA    HAAA    109.470    3.000
 PP0      CAL    CAA    HAA     109.470    3.000
 PP0      HAAB   CAA    HAAA    109.470    3.000
 PP0      HAAB   CAA    HAA     109.470    3.000
 PP0      HAAA   CAA    HAA     109.470    3.000
 PP0      CAU    NBB    CAP     127.000    3.000
 PP0      CAU    NBB    CAQ     127.000    3.000
 PP0      CAP    NBB    CAQ     120.000    3.000
 PP0      NBB    CAP    HAPA    109.470    3.000
 PP0      NBB    CAP    HAP     109.470    3.000
 PP0      NBB    CAP    CAN     105.000    3.000
 PP0      HAPA   CAP    HAP     107.900    3.000
 PP0      HAPA   CAP    CAN     109.470    3.000
 PP0      HAP    CAP    CAN     109.470    3.000
 PP0      NBB    CAQ    HAQ     109.470    3.000
 PP0      NBB    CAQ    HAQA    109.470    3.000
 PP0      NBB    CAQ    CAO     105.000    3.000
 PP0      HAQ    CAQ    HAQA    107.900    3.000
 PP0      HAQ    CAQ    CAO     109.470    3.000
 PP0      HAQA   CAQ    CAO     109.470    3.000
 PP0      CAQ    CAO    HAO     109.470    3.000
 PP0      CAQ    CAO    HAOA    109.470    3.000
 PP0      CAQ    CAO    NBA     109.470    3.000
 PP0      HAO    CAO    HAOA    107.900    3.000
 PP0      HAO    CAO    NBA     109.470    3.000
 PP0      HAOA   CAO    NBA     109.470    3.000
 PP0      CAO    NBA    CAN     109.470    3.000
 PP0      CAO    NBA    CAR     109.470    3.000
 PP0      CAN    NBA    CAR     109.470    3.000
 PP0      NBA    CAN    HANA    109.470    3.000
 PP0      NBA    CAN    HAN     109.470    3.000
 PP0      NBA    CAN    CAP     109.470    3.000
 PP0      HANA   CAN    HAN     107.900    3.000
 PP0      HANA   CAN    CAP     109.470    3.000
 PP0      HAN    CAN    CAP     109.470    3.000
 PP0      NBA    CAR    HAR     109.470    3.000
 PP0      NBA    CAR    HARA    109.470    3.000
 PP0      NBA    CAR    CAV     109.500    3.000
 PP0      HAR    CAR    HARA    107.900    3.000
 PP0      HAR    CAR    CAV     109.470    3.000
 PP0      HARA   CAR    CAV     109.470    3.000
 PP0      CAR    CAV    CAJ     120.000    3.000
 PP0      CAR    CAV    CAK     120.000    3.000
 PP0      CAJ    CAV    CAK     120.000    3.000
 PP0      CAV    CAJ    HAJ     120.000    3.000
 PP0      CAV    CAJ    CAH     120.000    3.000
 PP0      HAJ    CAJ    CAH     120.000    3.000
 PP0      CAJ    CAH    HAH     120.000    3.000
 PP0      CAJ    CAH    CAG     120.000    3.000
 PP0      HAH    CAH    CAG     120.000    3.000
 PP0      CAV    CAK    HAK     120.000    3.000
 PP0      CAV    CAK    CAI     120.000    3.000
 PP0      HAK    CAK    CAI     120.000    3.000
 PP0      CAK    CAI    HAI     120.000    3.000
 PP0      CAK    CAI    CAG     120.000    3.000
 PP0      HAI    CAI    CAG     120.000    3.000
 PP0      CAI    CAG    HAG     120.000    3.000
 PP0      CAI    CAG    CAH     120.000    3.000
 PP0      HAG    CAG    CAH     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
 PP0      var_1    OAF    CAU    CAY    CAX      -90.010   20.000   1
 PP0      CONST_1  CAU    CAY    CAX    NBC      180.000    0.000   0
 PP0      var_2    CAY    CAX    CAD    HAD       90.012   20.000   1
 PP0      CONST_2  CAY    CAX    NBC    CAZ        0.000    0.000   0
 PP0      var_3    CAX    NBC    CAM    CAB      -90.175   20.000   1
 PP0      var_4    NBC    CAM    CAB    HAB       60.021   20.000   3
 PP0      CONST_3  CAX    NBC    CAZ    CAT      180.000    0.000   0
 PP0      CONST_4  NBC    CAZ    CAW    CAC      180.000    0.000   0
 PP0      CONST_5  CAZ    CAW    CAY    CAU      180.000    0.000   0
 PP0      var_5    CAZ    CAW    CAC    HAC       89.993   20.000   1
 PP0      var_6    NBC    CAZ    CAT    OAS       -0.017   20.000   1
 PP0      var_7    CAZ    CAT    OAS    CAL     -179.974   20.000   1
 PP0      var_8    CAT    OAS    CAL    CAA      179.985   20.000   1
 PP0      var_9    OAS    CAL    CAA    HAA      -60.011   20.000   3
 PP0      CONST_6  OAF    CAU    NBB    CAQ      180.000    0.000   0
 PP0      var_10   CAU    NBB    CAP    CAN     -120.000   20.000   1
 PP0      var_11   CAU    NBB    CAQ    CAO      120.000   20.000   1
 PP0      var_12   NBB    CAQ    CAO    NBA       60.000   20.000   3
 PP0      var_13   CAQ    CAO    NBA    CAR      180.000   20.000   1
 PP0      var_14   CAO    NBA    CAN    CAP       60.000   20.000   1
 PP0      var_15   NBA    CAN    CAP    NBB      -60.000   20.000   3
 PP0      var_16   CAO    NBA    CAR    CAV      -65.706   20.000   1
 PP0      var_17   NBA    CAR    CAV    CAK       90.062   20.000   2
 PP0      CONST_7  CAR    CAV    CAJ    CAH      180.000    0.000   0
 PP0      CONST_8  CAV    CAJ    CAH    CAG        0.000    0.000   0
 PP0      CONST_9  CAR    CAV    CAK    CAI      180.000    0.000   0
 PP0      CONST_10 CAV    CAK    CAI    CAG        0.000    0.000   0
 PP0      CONST_11 CAK    CAI    CAG    CAH        0.000    0.000   0
 PP0      CONST_12 CAI    CAG    CAH    CAJ        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
 PP0      chir_01  NBA    CAN    CAO    CAR       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
 PP0      plan-1    CAG       0.020
 PP0      plan-1    CAH       0.020
 PP0      plan-1    CAI       0.020
 PP0      plan-1    HAG       0.020
 PP0      plan-1    CAJ       0.020
 PP0      plan-1    CAK       0.020
 PP0      plan-1    CAV       0.020
 PP0      plan-1    HAH       0.020
 PP0      plan-1    HAI       0.020
 PP0      plan-1    HAJ       0.020
 PP0      plan-1    HAK       0.020
 PP0      plan-1    CAR       0.020
 PP0      plan-2    CAT       0.020
 PP0      plan-2    OAE       0.020
 PP0      plan-2    OAS       0.020
 PP0      plan-2    CAZ       0.020
 PP0      plan-3    CAU       0.020
 PP0      plan-3    OAF       0.020
 PP0      plan-3    CAY       0.020
 PP0      plan-3    NBB       0.020
 PP0      plan-4    CAW       0.020
 PP0      plan-4    CAC       0.020
 PP0      plan-4    CAY       0.020
 PP0      plan-4    CAZ       0.020
 PP0      plan-4    CAX       0.020
 PP0      plan-4    NBC       0.020
 PP0      plan-4    CAD       0.020
 PP0      plan-4    CAU       0.020
 PP0      plan-4    CAT       0.020
 PP0      plan-4    CAM       0.020
 PP0      plan-5    NBB       0.020
 PP0      plan-5    CAP       0.020
 PP0      plan-5    CAQ       0.020
 PP0      plan-5    CAU       0.020
# ------------------------------------------------------
