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
IPK      IPK '2-({4-[(4-benzylpiperidin-1-yl)carbo' non-polymer        58  32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPK
#
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
 IPK           OAA    O    O         0.000      0.000    0.000    0.000
 IPK           CAX    C    C         0.000     -1.169    0.136   -0.305
 IPK           NBF    N    N         0.000     -1.593    1.295   -0.847
 IPK           CAP    C    CH2       0.000     -3.023    1.523   -1.103
 IPK           HAPA   H    H         0.000     -3.608    0.699   -0.689
 IPK           HAP    H    H         0.000     -3.199    1.588   -2.179
 IPK           CAQ    C    CH2       0.000     -0.637    2.354   -1.193
 IPK           HAQ    H    H         0.000     -0.612    2.489   -2.276
 IPK           HAQA   H    H         0.000      0.360    2.083   -0.838
 IPK           CAO    C    CH2       0.000     -1.082    3.660   -0.523
 IPK           HAO    H    H         0.000     -0.434    4.476   -0.849
 IPK           HAOA   H    H         0.000     -1.015    3.554    0.561
 IPK           CBE    C    CH1       0.000     -2.528    3.964   -0.920
 IPK           HBE    H    H         0.000     -2.598    4.047   -2.014
 IPK           CAN    C    CH2       0.000     -3.441    2.835   -0.435
 IPK           HANA   H    H         0.000     -4.476    3.065   -0.698
 IPK           HAN    H    H         0.000     -3.354    2.737    0.649
 IPK           CAS    C    CH2       0.000     -2.964    5.283   -0.280
 IPK           HAS    H    H         0.000     -2.260    6.071   -0.556
 IPK           HASA   H    H         0.000     -2.979    5.173    0.806
 IPK           CAZ    C    CR6       0.000     -4.343    5.646   -0.769
 IPK           CAF    C    CR16      0.000     -4.493    6.431   -1.897
 IPK           HAF    H    H         0.000     -3.619    6.781   -2.433
 IPK           CAC    C    CR16      0.000     -5.757    6.769   -2.341
 IPK           HAC    H    H         0.000     -5.875    7.384   -3.224
 IPK           CAG    C    CR16      0.000     -5.458    5.209   -0.077
 IPK           HAG    H    H         0.000     -5.340    4.607    0.815
 IPK           CAD    C    CR16      0.000     -6.723    5.542   -0.525
 IPK           HAD    H    H         0.000     -7.596    5.191    0.010
 IPK           CAB    C    CR16      0.000     -6.873    6.322   -1.657
 IPK           HAB    H    H         0.000     -7.864    6.583   -2.007
 IPK           CBA    C    CR6       0.000     -2.125   -0.970   -0.081
 IPK           CAJ    C    CR16      0.000     -3.087   -1.269   -1.046
 IPK           HAJ    H    H         0.000     -3.140   -0.690   -1.959
 IPK           CAK    C    CR16      0.000     -2.064   -1.721    1.094
 IPK           HAK    H    H         0.000     -1.317   -1.496    1.844
 IPK           CAI    C    CR16      0.000     -2.959   -2.751    1.296
 IPK           HAI    H    H         0.000     -2.916   -3.332    2.209
 IPK           CAY    C    CR6       0.000     -3.911   -3.044    0.336
 IPK           CAH    C    CR16      0.000     -3.973   -2.306   -0.833
 IPK           HAH    H    H         0.000     -4.717   -2.543   -1.583
 IPK           CAR    C    CH2       0.000     -4.885   -4.170    0.564
 IPK           HAR    H    H         0.000     -4.416   -4.936    1.185
 IPK           HARA   H    H         0.000     -5.168   -4.606   -0.397
 IPK           SAW    S    S2        0.000     -6.360   -3.533    1.399
 IPK           C21    C    CR5       0.000     -7.299   -5.018    1.536
 IPK           N3     N    NRD5      0.000     -6.914   -6.197    1.106
 IPK           C23    C    CR56      0.000     -7.873   -7.113    1.370
 IPK           C25    C    CR16      0.000     -8.007   -8.488    1.148
 IPK           H25    H    H         0.000     -7.219   -9.046    0.657
 IPK           C26    C    CR16      0.000     -9.149   -9.115    1.560
 IPK           H26    H    H         0.000     -9.259  -10.179    1.393
 IPK           N4     N    NRD6      0.000    -10.123   -8.450    2.159
 IPK           C24    C    CR16      0.000    -10.051   -7.152    2.391
 IPK           H24    H    H         0.000    -10.874   -6.645    2.880
 IPK           C22    C    CR56      0.000     -8.930   -6.437    2.011
 IPK           N2     N    NR15      0.000     -8.539   -5.112    2.101
 IPK           H23    H    H         0.000     -9.088   -4.334    2.520
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
 IPK      OAA    n/a    CAX    START
 IPK      CAX    OAA    CBA    .
 IPK      NBF    CAX    CAQ    .
 IPK      CAP    NBF    HAP    .
 IPK      HAPA   CAP    .      .
 IPK      HAP    CAP    .      .
 IPK      CAQ    NBF    CAO    .
 IPK      HAQ    CAQ    .      .
 IPK      HAQA   CAQ    .      .
 IPK      CAO    CAQ    CBE    .
 IPK      HAO    CAO    .      .
 IPK      HAOA   CAO    .      .
 IPK      CBE    CAO    CAS    .
 IPK      HBE    CBE    .      .
 IPK      CAN    CBE    HAN    .
 IPK      HANA   CAN    .      .
 IPK      HAN    CAN    .      .
 IPK      CAS    CBE    CAZ    .
 IPK      HAS    CAS    .      .
 IPK      HASA   CAS    .      .
 IPK      CAZ    CAS    CAG    .
 IPK      CAF    CAZ    CAC    .
 IPK      HAF    CAF    .      .
 IPK      CAC    CAF    HAC    .
 IPK      HAC    CAC    .      .
 IPK      CAG    CAZ    CAD    .
 IPK      HAG    CAG    .      .
 IPK      CAD    CAG    CAB    .
 IPK      HAD    CAD    .      .
 IPK      CAB    CAD    HAB    .
 IPK      HAB    CAB    .      .
 IPK      CBA    CAX    CAK    .
 IPK      CAJ    CBA    HAJ    .
 IPK      HAJ    CAJ    .      .
 IPK      CAK    CBA    CAI    .
 IPK      HAK    CAK    .      .
 IPK      CAI    CAK    CAY    .
 IPK      HAI    CAI    .      .
 IPK      CAY    CAI    CAR    .
 IPK      CAH    CAY    HAH    .
 IPK      HAH    CAH    .      .
 IPK      CAR    CAY    SAW    .
 IPK      HAR    CAR    .      .
 IPK      HARA   CAR    .      .
 IPK      SAW    CAR    C21    .
 IPK      C21    SAW    N3     .
 IPK      N3     C21    C23    .
 IPK      C23    N3     C25    .
 IPK      C25    C23    C26    .
 IPK      H25    C25    .      .
 IPK      C26    C25    N4     .
 IPK      H26    C26    .      .
 IPK      N4     C26    C24    .
 IPK      C24    N4     C22    .
 IPK      H24    C24    .      .
 IPK      C22    C24    N2     .
 IPK      N2     C22    H23    .
 IPK      H23    N2     .      END
 IPK      CAB    CAC    .    ADD
 IPK      CAH    CAJ    .    ADD
 IPK      CAN    CAP    .    ADD
 IPK      C21    N2     .    ADD
 IPK      C22    C23    .    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
 IPK      CAX    OAA       double      1.220    0.020
 IPK      CAB    CAC       double      1.390    0.020
 IPK      CAB    CAD       single      1.390    0.020
 IPK      CAD    CAG       double      1.390    0.020
 IPK      CAC    CAF       single      1.390    0.020
 IPK      CAG    CAZ       single      1.390    0.020
 IPK      CAY    CAI       double      1.390    0.020
 IPK      CAH    CAJ       double      1.390    0.020
 IPK      CAI    CAK       single      1.390    0.020
 IPK      CAK    CBA       double      1.390    0.020
 IPK      CBE    CAO       single      1.524    0.020
 IPK      CAN    CAP       single      1.524    0.020
 IPK      CAO    CAQ       single      1.524    0.020
 IPK      CAQ    NBF       single      1.455    0.020
 IPK      SAW    CAR       single      1.762    0.020
 IPK      CBA    CAX       single      1.500    0.020
 IPK      NBF    CAX       single      1.330    0.020
 IPK      CAH    CAY       single      1.390    0.020
 IPK      CAR    CAY       single      1.511    0.020
 IPK      CAF    CAZ       double      1.390    0.020
 IPK      CAZ    CAS       single      1.511    0.020
 IPK      CAJ    CBA       single      1.390    0.020
 IPK      CAN    CBE       single      1.524    0.020
 IPK      CAS    CBE       single      1.524    0.020
 IPK      CAP    NBF       single      1.455    0.020
 IPK      C21    SAW       single      1.745    0.020
 IPK      C21    N2        single      1.340    0.020
 IPK      N3     C21       double      1.350    0.020
 IPK      N2     C22       single      1.340    0.020
 IPK      C23    N3        single      1.350    0.020
 IPK      C22    C24       single      1.390    0.020
 IPK      C22    C23       double      1.490    0.020
 IPK      C25    C23       single      1.390    0.020
 IPK      C24    N4        double      1.337    0.020
 IPK      C26    C25       double      1.390    0.020
 IPK      N4     C26       single      1.337    0.020
 IPK      HAB    CAB       single      1.083    0.020
 IPK      HAC    CAC       single      1.083    0.020
 IPK      HAD    CAD       single      1.083    0.020
 IPK      HAF    CAF       single      1.083    0.020
 IPK      HAG    CAG       single      1.083    0.020
 IPK      HAH    CAH       single      1.083    0.020
 IPK      HAI    CAI       single      1.083    0.020
 IPK      HAJ    CAJ       single      1.083    0.020
 IPK      HAK    CAK       single      1.083    0.020
 IPK      HAN    CAN       single      1.092    0.020
 IPK      HANA   CAN       single      1.092    0.020
 IPK      HAO    CAO       single      1.092    0.020
 IPK      HAOA   CAO       single      1.092    0.020
 IPK      HAP    CAP       single      1.092    0.020
 IPK      HAPA   CAP       single      1.092    0.020
 IPK      HAQ    CAQ       single      1.092    0.020
 IPK      HAQA   CAQ       single      1.092    0.020
 IPK      HAR    CAR       single      1.092    0.020
 IPK      HARA   CAR       single      1.092    0.020
 IPK      HAS    CAS       single      1.092    0.020
 IPK      HASA   CAS       single      1.092    0.020
 IPK      HBE    CBE       single      1.099    0.020
 IPK      H23    N2        single      1.040    0.020
 IPK      H24    C24       single      1.083    0.020
 IPK      H25    C25       single      1.083    0.020
 IPK      H26    C26       single      1.083    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
 IPK      OAA    CAX    NBF     123.000    3.000
 IPK      OAA    CAX    CBA     120.500    3.000
 IPK      NBF    CAX    CBA     120.000    3.000
 IPK      CAX    NBF    CAP     127.000    3.000
 IPK      CAX    NBF    CAQ     127.000    3.000
 IPK      CAP    NBF    CAQ     120.000    3.000
 IPK      NBF    CAP    HAPA    109.470    3.000
 IPK      NBF    CAP    HAP     109.470    3.000
 IPK      NBF    CAP    CAN     105.000    3.000
 IPK      HAPA   CAP    HAP     107.900    3.000
 IPK      HAPA   CAP    CAN     109.470    3.000
 IPK      HAP    CAP    CAN     109.470    3.000
 IPK      NBF    CAQ    HAQ     109.470    3.000
 IPK      NBF    CAQ    HAQA    109.470    3.000
 IPK      NBF    CAQ    CAO     105.000    3.000
 IPK      HAQ    CAQ    HAQA    107.900    3.000
 IPK      HAQ    CAQ    CAO     109.470    3.000
 IPK      HAQA   CAQ    CAO     109.470    3.000
 IPK      CAQ    CAO    HAO     109.470    3.000
 IPK      CAQ    CAO    HAOA    109.470    3.000
 IPK      CAQ    CAO    CBE     111.000    3.000
 IPK      HAO    CAO    HAOA    107.900    3.000
 IPK      HAO    CAO    CBE     109.470    3.000
 IPK      HAOA   CAO    CBE     109.470    3.000
 IPK      CAO    CBE    HBE     108.340    3.000
 IPK      CAO    CBE    CAN     109.470    3.000
 IPK      CAO    CBE    CAS     109.470    3.000
 IPK      HBE    CBE    CAN     108.340    3.000
 IPK      HBE    CBE    CAS     108.340    3.000
 IPK      CAN    CBE    CAS     109.470    3.000
 IPK      CBE    CAN    HANA    109.470    3.000
 IPK      CBE    CAN    HAN     109.470    3.000
 IPK      CBE    CAN    CAP     111.000    3.000
 IPK      HANA   CAN    HAN     107.900    3.000
 IPK      HANA   CAN    CAP     109.470    3.000
 IPK      HAN    CAN    CAP     109.470    3.000
 IPK      CBE    CAS    HAS     109.470    3.000
 IPK      CBE    CAS    HASA    109.470    3.000
 IPK      CBE    CAS    CAZ     109.470    3.000
 IPK      HAS    CAS    HASA    107.900    3.000
 IPK      HAS    CAS    CAZ     109.470    3.000
 IPK      HASA   CAS    CAZ     109.470    3.000
 IPK      CAS    CAZ    CAF     120.000    3.000
 IPK      CAS    CAZ    CAG     120.000    3.000
 IPK      CAF    CAZ    CAG     120.000    3.000
 IPK      CAZ    CAF    HAF     120.000    3.000
 IPK      CAZ    CAF    CAC     120.000    3.000
 IPK      HAF    CAF    CAC     120.000    3.000
 IPK      CAF    CAC    HAC     120.000    3.000
 IPK      CAF    CAC    CAB     120.000    3.000
 IPK      HAC    CAC    CAB     120.000    3.000
 IPK      CAZ    CAG    HAG     120.000    3.000
 IPK      CAZ    CAG    CAD     120.000    3.000
 IPK      HAG    CAG    CAD     120.000    3.000
 IPK      CAG    CAD    HAD     120.000    3.000
 IPK      CAG    CAD    CAB     120.000    3.000
 IPK      HAD    CAD    CAB     120.000    3.000
 IPK      CAD    CAB    HAB     120.000    3.000
 IPK      CAD    CAB    CAC     120.000    3.000
 IPK      HAB    CAB    CAC     120.000    3.000
 IPK      CAX    CBA    CAJ     120.000    3.000
 IPK      CAX    CBA    CAK     120.000    3.000
 IPK      CAJ    CBA    CAK     120.000    3.000
 IPK      CBA    CAJ    HAJ     120.000    3.000
 IPK      CBA    CAJ    CAH     120.000    3.000
 IPK      HAJ    CAJ    CAH     120.000    3.000
 IPK      CBA    CAK    HAK     120.000    3.000
 IPK      CBA    CAK    CAI     120.000    3.000
 IPK      HAK    CAK    CAI     120.000    3.000
 IPK      CAK    CAI    HAI     120.000    3.000
 IPK      CAK    CAI    CAY     120.000    3.000
 IPK      HAI    CAI    CAY     120.000    3.000
 IPK      CAI    CAY    CAH     120.000    3.000
 IPK      CAI    CAY    CAR     120.000    3.000
 IPK      CAH    CAY    CAR     120.000    3.000
 IPK      CAY    CAH    HAH     120.000    3.000
 IPK      CAY    CAH    CAJ     120.000    3.000
 IPK      HAH    CAH    CAJ     120.000    3.000
 IPK      CAY    CAR    HAR     109.470    3.000
 IPK      CAY    CAR    HARA    109.470    3.000
 IPK      CAY    CAR    SAW     109.500    3.000
 IPK      HAR    CAR    HARA    107.900    3.000
 IPK      HAR    CAR    SAW     109.500    3.000
 IPK      HARA   CAR    SAW     109.500    3.000
 IPK      CAR    SAW    C21     100.010    3.000
 IPK      SAW    C21    N3      108.000    3.000
 IPK      SAW    C21    N2      108.000    3.000
 IPK      N3     C21    N2      108.000    3.000
 IPK      C21    N3     C23     108.000    3.000
 IPK      N3     C23    C25     132.000    3.000
 IPK      N3     C23    C22     108.000    3.000
 IPK      C25    C23    C22     120.000    3.000
 IPK      C23    C25    H25     120.000    3.000
 IPK      C23    C25    C26     120.000    3.000
 IPK      H25    C25    C26     120.000    3.000
 IPK      C25    C26    H26     120.000    3.000
 IPK      C25    C26    N4      120.000    3.000
 IPK      H26    C26    N4      120.000    3.000
 IPK      C26    N4     C24     120.000    3.000
 IPK      N4     C24    H24     120.000    3.000
 IPK      N4     C24    C22     120.000    3.000
 IPK      H24    C24    C22     120.000    3.000
 IPK      C24    C22    N2      132.000    3.000
 IPK      C24    C22    C23     120.000    3.000
 IPK      N2     C22    C23     108.000    3.000
 IPK      C22    N2     H23     126.000    3.000
 IPK      C22    N2     C21     108.000    3.000
 IPK      H23    N2     C21     126.000    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
 IPK      CONST_1  OAA    CAX    NBF    CAQ        0.000    0.000   0
 IPK      var_1    CAX    NBF    CAP    CAN      120.000   20.000   1
 IPK      var_2    CAX    NBF    CAQ    CAO     -120.000   20.000   1
 IPK      var_3    NBF    CAQ    CAO    CBE      -60.000   20.000   3
 IPK      var_4    CAQ    CAO    CBE    CAS      180.000   20.000   3
 IPK      var_5    CAO    CBE    CAN    CAP      -60.000   20.000   3
 IPK      var_6    CBE    CAN    CAP    NBF       60.000   20.000   3
 IPK      var_7    CAO    CBE    CAS    CAZ      174.969   20.000   3
 IPK      var_8    CBE    CAS    CAZ    CAG       90.021   20.000   2
 IPK      CONST_2  CAS    CAZ    CAF    CAC      180.000    0.000   0
 IPK      CONST_3  CAZ    CAF    CAC    CAB        0.000    0.000   0
 IPK      CONST_4  CAS    CAZ    CAG    CAD      180.000    0.000   0
 IPK      CONST_5  CAZ    CAG    CAD    CAB        0.000    0.000   0
 IPK      CONST_6  CAG    CAD    CAB    CAC        0.000    0.000   0
 IPK      CONST_7  CAD    CAB    CAC    CAF        0.000    0.000   0
 IPK      var_9    OAA    CAX    CBA    CAK       41.151   20.000   1
 IPK      CONST_8  CAX    CBA    CAJ    CAH      180.000    0.000   0
 IPK      CONST_9  CAX    CBA    CAK    CAI      180.000    0.000   0
 IPK      CONST_10 CBA    CAK    CAI    CAY        0.000    0.000   0
 IPK      CONST_11 CAK    CAI    CAY    CAR      180.000    0.000   0
 IPK      CONST_12 CAI    CAY    CAH    CAJ        0.000    0.000   0
 IPK      CONST_13 CAY    CAH    CAJ    CBA        0.000    0.000   0
 IPK      var_10   CAI    CAY    CAR    SAW       89.986   20.000   2
 IPK      var_11   CAY    CAR    SAW    C21     -179.979   20.000   1
 IPK      var_12   CAR    SAW    C21    N3        -0.062   20.000   1
 IPK      CONST_14 SAW    C21    N2     C22      180.000    0.000   0
 IPK      CONST_15 SAW    C21    N3     C23      180.000    0.000   0
 IPK      CONST_16 C21    N3     C23    C25      180.000    0.000   0
 IPK      CONST_17 N3     C23    C25    C26      180.000    0.000   0
 IPK      CONST_18 C23    C25    C26    N4         0.000    0.000   0
 IPK      CONST_19 C25    C26    N4     C24        0.000    0.000   0
 IPK      CONST_20 C26    N4     C24    C22        0.000    0.000   0
 IPK      CONST_21 N4     C24    C22    N2       180.000    0.000   0
 IPK      CONST_22 C24    C22    C23    N3       180.000    0.000   0
 IPK      CONST_23 C24    C22    N2     C21      180.000    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
 IPK      chir_01  CBE    CAN    CAO    CAS       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
 IPK      plan-1    CAB       0.020
 IPK      plan-1    CAC       0.020
 IPK      plan-1    CAD       0.020
 IPK      plan-1    HAB       0.020
 IPK      plan-1    CAF       0.020
 IPK      plan-1    CAG       0.020
 IPK      plan-1    CAZ       0.020
 IPK      plan-1    HAC       0.020
 IPK      plan-1    HAD       0.020
 IPK      plan-1    HAF       0.020
 IPK      plan-1    HAG       0.020
 IPK      plan-1    CAS       0.020
 IPK      plan-2    CAH       0.020
 IPK      plan-2    CAJ       0.020
 IPK      plan-2    CAY       0.020
 IPK      plan-2    HAH       0.020
 IPK      plan-2    CAI       0.020
 IPK      plan-2    CAK       0.020
 IPK      plan-2    CBA       0.020
 IPK      plan-2    HAI       0.020
 IPK      plan-2    HAJ       0.020
 IPK      plan-2    HAK       0.020
 IPK      plan-2    CAR       0.020
 IPK      plan-2    CAX       0.020
 IPK      plan-3    CAX       0.020
 IPK      plan-3    OAA       0.020
 IPK      plan-3    CBA       0.020
 IPK      plan-3    NBF       0.020
 IPK      plan-4    NBF       0.020
 IPK      plan-4    CAP       0.020
 IPK      plan-4    CAQ       0.020
 IPK      plan-4    CAX       0.020
 IPK      plan-5    C21       0.020
 IPK      plan-5    SAW       0.020
 IPK      plan-5    N2        0.020
 IPK      plan-5    N3        0.020
 IPK      plan-5    C22       0.020
 IPK      plan-5    H23       0.020
 IPK      plan-5    C23       0.020
 IPK      plan-5    C25       0.020
 IPK      plan-5    C26       0.020
 IPK      plan-5    H25       0.020
 IPK      plan-5    N4        0.020
 IPK      plan-5    H26       0.020
 IPK      plan-5    C24       0.020
 IPK      plan-5    H24       0.020
# ------------------------------------------------------
