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
2PQ      2PQ '"2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)' non-polymer        84  44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PQ
#
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
 2PQ           OBC    O    OC       -0.500      0.000    0.000    0.000
 2PQ           CBB    C    C         0.000     -0.715   -0.904    0.486
 2PQ           OBR    O    OC       -0.500     -0.771   -2.024   -0.069
 2PQ           CBD    C    CT        0.000     -1.509   -0.645    1.741
 2PQ           CBF    C    CH3       0.000     -2.484    0.508    1.497
 2PQ           HBFB   H    H         0.000     -1.957    1.344    1.115
 2PQ           HBFA   H    H         0.000     -3.221    0.208    0.798
 2PQ           HBF    H    H         0.000     -2.953    0.775    2.410
 2PQ           CBG    C    CH3       0.000     -0.556   -0.274    2.879
 2PQ           HBGB   H    H         0.000     -0.076    0.644    2.656
 2PQ           HBGA   H    H         0.000     -1.103   -0.174    3.781
 2PQ           HBG    H    H         0.000      0.174   -1.033    2.993
 2PQ           OBE    O    O2        0.000     -2.239   -1.820    2.094
 2PQ           CAU    C    CR6       0.000     -3.153   -2.274    1.196
 2PQ           CAV    C    CR6       0.000     -3.983   -3.337    1.530
 2PQ           CBA    C    CH2       0.000     -3.836   -3.950    2.900
 2PQ           HBA    H    H         0.000     -4.285   -3.287    3.643
 2PQ           HBAA   H    H         0.000     -2.776   -4.081    3.126
 2PQ           CAZ    C    CH2       0.000     -4.539   -5.309    2.934
 2PQ           HAZ    H    H         0.000     -4.643   -5.654    3.965
 2PQ           HAZA   H    H         0.000     -3.968   -6.043    2.362
 2PQ           CAY    C    CH2       0.000     -5.929   -5.138    2.307
 2PQ           HAYA   H    H         0.000     -6.449   -4.302    2.780
 2PQ           HAY    H    H         0.000     -6.512   -6.051    2.443
 2PQ           CAS    C    CR16      0.000     -3.250   -1.673   -0.050
 2PQ           HAS    H    H         0.000     -2.600   -0.845   -0.306
 2PQ           CAT    C    CR16      0.000     -4.179   -2.133   -0.964
 2PQ           HAT    H    H         0.000     -4.259   -1.665   -1.937
 2PQ           CBH    C    CR16      0.000     -5.004   -3.188   -0.637
 2PQ           HBH    H    H         0.000     -5.731   -3.544   -1.356
 2PQ           CAW    C    CR6       0.000     -4.910   -3.801    0.614
 2PQ           NAX    N    NT        0.000     -5.767   -4.869    0.877
 2PQ           CBI    C    CH2       0.000     -7.070   -4.669    0.229
 2PQ           HBI    H    H         0.000     -7.724   -5.512    0.462
 2PQ           HBIA   H    H         0.000     -6.931   -4.605   -0.853
 2PQ           CBJ    C    CH2       0.000     -7.702   -3.374    0.741
 2PQ           HBJ    H    H         0.000     -7.086   -2.525    0.439
 2PQ           HBJA   H    H         0.000     -7.766   -3.407    1.830
 2PQ           CBK    C    CH2       0.000     -9.106   -3.224    0.151
 2PQ           HBK    H    H         0.000     -9.720   -4.074    0.452
 2PQ           HBKA   H    H         0.000     -9.040   -3.192   -0.939
 2PQ           OBL    O    O2        0.000     -9.696   -2.013    0.630
 2PQ           CAM    C    CR6       0.000    -10.951   -1.728    0.198
 2PQ           CAN    C    CR6       0.000    -11.583   -0.566    0.626
 2PQ           CBM    C    CH2       0.000    -10.875    0.373    1.568
 2PQ           HBM    H    H         0.000    -10.259   -0.204    2.261
 2PQ           HBMA   H    H         0.000    -11.613    0.948    2.131
 2PQ           CBN    C    CH2       0.000     -9.986    1.326    0.767
 2PQ           HBN    H    H         0.000    -10.603    1.901    0.073
 2PQ           HBNA   H    H         0.000     -9.249    0.750    0.204
 2PQ           CBO    C    CH3       0.000     -9.268    2.279    1.723
 2PQ           HBOB   H    H         0.000     -8.652    2.942    1.171
 2PQ           HBOA   H    H         0.000     -9.982    2.840    2.271
 2PQ           HBO    H    H         0.000     -8.667    1.723    2.397
 2PQ           CAO    C    CR16      0.000    -12.856   -0.272    0.191
 2PQ           HAO    H    H         0.000    -13.347    0.634    0.525
 2PQ           CAR    C    CR16      0.000    -11.602   -2.600   -0.667
 2PQ           HAR    H    H         0.000    -11.108   -3.506   -0.995
 2PQ           CAQ    C    CR16      0.000    -12.875   -2.313   -1.107
 2PQ           HAQ    H    H         0.000    -13.382   -2.993   -1.781
 2PQ           CAP    C    CR6       0.000    -13.512   -1.143   -0.683
 2PQ           CBP    C    C         0.000    -14.875   -0.833   -1.153
 2PQ           OBQ    O    O         0.000    -15.618   -1.730   -1.501
 2PQ           CAG    C    CR6       0.000    -15.338    0.568   -1.201
 2PQ           CAL    C    CR16      0.000    -16.706    0.852   -1.256
 2PQ           HAL    H    H         0.000    -17.427    0.044   -1.264
 2PQ           CAK    C    CR16      0.000    -17.136    2.159   -1.300
 2PQ           HAK    H    H         0.000    -18.196    2.380   -1.344
 2PQ           CAH    C    CR16      0.000    -14.409    1.613   -1.195
 2PQ           HAH    H    H         0.000    -13.349    1.394   -1.157
 2PQ           CAI    C    CR16      0.000    -14.841    2.919   -1.238
 2PQ           HAI    H    H         0.000    -14.122    3.728   -1.234
 2PQ           CAJ    C    CR6       0.000    -16.207    3.200   -1.288
 2PQ           CAA    C    CR6       0.000    -16.672    4.607   -1.335
 2PQ           CAB    C    CR16      0.000    -15.747    5.650   -1.324
 2PQ           HAB    H    H         0.000    -14.687    5.435   -1.281
 2PQ           CAF    C    CR16      0.000    -18.036    4.893   -1.380
 2PQ           HAF    H    H         0.000    -18.759    4.087   -1.380
 2PQ           CAE    C    CR16      0.000    -18.462    6.205   -1.424
 2PQ           HAE    H    H         0.000    -19.521    6.428   -1.462
 2PQ           CAD    C    CR16      0.000    -17.540    7.235   -1.418
 2PQ           HAD    H    H         0.000    -17.879    8.263   -1.453
 2PQ           CAC    C    CR16      0.000    -16.186    6.958   -1.368
 2PQ           HAC    H    H         0.000    -15.468    7.769   -1.364
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
 2PQ      OBC    n/a    CBB    START
 2PQ      CBB    OBC    CBD    .
 2PQ      OBR    CBB    .      .
 2PQ      CBD    CBB    OBE    .
 2PQ      CBF    CBD    HBF    .
 2PQ      HBFB   CBF    .      .
 2PQ      HBFA   CBF    .      .
 2PQ      HBF    CBF    .      .
 2PQ      CBG    CBD    HBG    .
 2PQ      HBGB   CBG    .      .
 2PQ      HBGA   CBG    .      .
 2PQ      HBG    CBG    .      .
 2PQ      OBE    CBD    CAU    .
 2PQ      CAU    OBE    CAS    .
 2PQ      CAV    CAU    CBA    .
 2PQ      CBA    CAV    CAZ    .
 2PQ      HBA    CBA    .      .
 2PQ      HBAA   CBA    .      .
 2PQ      CAZ    CBA    CAY    .
 2PQ      HAZ    CAZ    .      .
 2PQ      HAZA   CAZ    .      .
 2PQ      CAY    CAZ    HAY    .
 2PQ      HAYA   CAY    .      .
 2PQ      HAY    CAY    .      .
 2PQ      CAS    CAU    CAT    .
 2PQ      HAS    CAS    .      .
 2PQ      CAT    CAS    CBH    .
 2PQ      HAT    CAT    .      .
 2PQ      CBH    CAT    CAW    .
 2PQ      HBH    CBH    .      .
 2PQ      CAW    CBH    NAX    .
 2PQ      NAX    CAW    CBI    .
 2PQ      CBI    NAX    CBJ    .
 2PQ      HBI    CBI    .      .
 2PQ      HBIA   CBI    .      .
 2PQ      CBJ    CBI    CBK    .
 2PQ      HBJ    CBJ    .      .
 2PQ      HBJA   CBJ    .      .
 2PQ      CBK    CBJ    OBL    .
 2PQ      HBK    CBK    .      .
 2PQ      HBKA   CBK    .      .
 2PQ      OBL    CBK    CAM    .
 2PQ      CAM    OBL    CAR    .
 2PQ      CAN    CAM    CAO    .
 2PQ      CBM    CAN    CBN    .
 2PQ      HBM    CBM    .      .
 2PQ      HBMA   CBM    .      .
 2PQ      CBN    CBM    CBO    .
 2PQ      HBN    CBN    .      .
 2PQ      HBNA   CBN    .      .
 2PQ      CBO    CBN    HBO    .
 2PQ      HBOB   CBO    .      .
 2PQ      HBOA   CBO    .      .
 2PQ      HBO    CBO    .      .
 2PQ      CAO    CAN    HAO    .
 2PQ      HAO    CAO    .      .
 2PQ      CAR    CAM    CAQ    .
 2PQ      HAR    CAR    .      .
 2PQ      CAQ    CAR    CAP    .
 2PQ      HAQ    CAQ    .      .
 2PQ      CAP    CAQ    CBP    .
 2PQ      CBP    CAP    CAG    .
 2PQ      OBQ    CBP    .      .
 2PQ      CAG    CBP    CAH    .
 2PQ      CAL    CAG    CAK    .
 2PQ      HAL    CAL    .      .
 2PQ      CAK    CAL    HAK    .
 2PQ      HAK    CAK    .      .
 2PQ      CAH    CAG    CAI    .
 2PQ      HAH    CAH    .      .
 2PQ      CAI    CAH    CAJ    .
 2PQ      HAI    CAI    .      .
 2PQ      CAJ    CAI    CAA    .
 2PQ      CAA    CAJ    CAF    .
 2PQ      CAB    CAA    HAB    .
 2PQ      HAB    CAB    .      .
 2PQ      CAF    CAA    CAE    .
 2PQ      HAF    CAF    .      .
 2PQ      CAE    CAF    CAD    .
 2PQ      HAE    CAE    .      .
 2PQ      CAD    CAE    CAC    .
 2PQ      HAD    CAD    .      .
 2PQ      CAC    CAD    HAC    .
 2PQ      HAC    CAC    .      END
 2PQ      CAB    CAC    .    ADD
 2PQ      CAJ    CAK    .    ADD
 2PQ      CAP    CAO    .    ADD
 2PQ      NAX    CAY    .    ADD
 2PQ      CAV    CAW    .    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
 2PQ      CAB    CAA       double      1.390    0.020
 2PQ      CAB    CAC       single      1.390    0.020
 2PQ      HAB    CAB       single      1.083    0.020
 2PQ      CAC    CAD       double      1.390    0.020
 2PQ      HAC    CAC       single      1.083    0.020
 2PQ      CAD    CAE       single      1.390    0.020
 2PQ      HAD    CAD       single      1.083    0.020
 2PQ      CAE    CAF       double      1.390    0.020
 2PQ      HAE    CAE       single      1.083    0.020
 2PQ      CAF    CAA       single      1.390    0.020
 2PQ      HAF    CAF       single      1.083    0.020
 2PQ      CAA    CAJ       single      1.487    0.020
 2PQ      CAJ    CAK       double      1.390    0.020
 2PQ      CAJ    CAI       single      1.390    0.020
 2PQ      CAK    CAL       single      1.390    0.020
 2PQ      HAK    CAK       single      1.083    0.020
 2PQ      CAL    CAG       double      1.390    0.020
 2PQ      HAL    CAL       single      1.083    0.020
 2PQ      CAI    CAH       double      1.390    0.020
 2PQ      HAI    CAI       single      1.083    0.020
 2PQ      CAH    CAG       single      1.390    0.020
 2PQ      HAH    CAH       single      1.083    0.020
 2PQ      CAG    CBP       single      1.500    0.020
 2PQ      CBP    CAP       single      1.500    0.020
 2PQ      OBQ    CBP       double      1.220    0.020
 2PQ      CAP    CAO       double      1.390    0.020
 2PQ      CAP    CAQ       single      1.390    0.020
 2PQ      CAO    CAN       single      1.390    0.020
 2PQ      HAO    CAO       single      1.083    0.020
 2PQ      CBM    CAN       single      1.511    0.020
 2PQ      CAN    CAM       double      1.487    0.020
 2PQ      CBN    CBM       single      1.524    0.020
 2PQ      HBM    CBM       single      1.092    0.020
 2PQ      HBMA   CBM       single      1.092    0.020
 2PQ      CBO    CBN       single      1.513    0.020
 2PQ      HBN    CBN       single      1.092    0.020
 2PQ      HBNA   CBN       single      1.092    0.020
 2PQ      HBO    CBO       single      1.059    0.020
 2PQ      HBOA   CBO       single      1.059    0.020
 2PQ      HBOB   CBO       single      1.059    0.020
 2PQ      CAQ    CAR       double      1.390    0.020
 2PQ      HAQ    CAQ       single      1.083    0.020
 2PQ      CAR    CAM       single      1.390    0.020
 2PQ      HAR    CAR       single      1.083    0.020
 2PQ      CAM    OBL       single      1.370    0.020
 2PQ      OBL    CBK       single      1.426    0.020
 2PQ      CBK    CBJ       single      1.524    0.020
 2PQ      HBK    CBK       single      1.092    0.020
 2PQ      HBKA   CBK       single      1.092    0.020
 2PQ      CBJ    CBI       single      1.524    0.020
 2PQ      HBJ    CBJ       single      1.092    0.020
 2PQ      HBJA   CBJ       single      1.092    0.020
 2PQ      CBI    NAX       single      1.469    0.020
 2PQ      HBI    CBI       single      1.092    0.020
 2PQ      HBIA   CBI       single      1.092    0.020
 2PQ      NAX    CAW       single      1.405    0.020
 2PQ      NAX    CAY       single      1.469    0.020
 2PQ      CAY    CAZ       single      1.524    0.020
 2PQ      HAY    CAY       single      1.092    0.020
 2PQ      HAYA   CAY       single      1.092    0.020
 2PQ      CAZ    CBA       single      1.524    0.020
 2PQ      HAZ    CAZ       single      1.092    0.020
 2PQ      HAZA   CAZ       single      1.092    0.020
 2PQ      CBA    CAV       single      1.511    0.020
 2PQ      HBA    CBA       single      1.092    0.020
 2PQ      HBAA   CBA       single      1.092    0.020
 2PQ      CAV    CAU       double      1.487    0.020
 2PQ      CAV    CAW       single      1.487    0.020
 2PQ      CAW    CBH       double      1.390    0.020
 2PQ      CBH    CAT       single      1.390    0.020
 2PQ      HBH    CBH       single      1.083    0.020
 2PQ      CAT    CAS       double      1.390    0.020
 2PQ      HAT    CAT       single      1.083    0.020
 2PQ      CAS    CAU       single      1.390    0.020
 2PQ      HAS    CAS       single      1.083    0.020
 2PQ      CAU    OBE       single      1.370    0.020
 2PQ      OBE    CBD       single      1.426    0.020
 2PQ      CBD    CBB       single      1.507    0.020
 2PQ      CBF    CBD       single      1.524    0.020
 2PQ      CBG    CBD       single      1.524    0.020
 2PQ      HBF    CBF       single      1.059    0.020
 2PQ      HBFA   CBF       single      1.059    0.020
 2PQ      HBFB   CBF       single      1.059    0.020
 2PQ      HBG    CBG       single      1.059    0.020
 2PQ      HBGA   CBG       single      1.059    0.020
 2PQ      HBGB   CBG       single      1.059    0.020
 2PQ      OBR    CBB       deloc       1.250    0.020
 2PQ      CBB    OBC       deloc       1.250    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
 2PQ      OBC    CBB    OBR     123.000    3.000
 2PQ      OBC    CBB    CBD     118.500    3.000
 2PQ      OBR    CBB    CBD     118.500    3.000
 2PQ      CBB    CBD    CBF     109.470    3.000
 2PQ      CBB    CBD    CBG     109.470    3.000
 2PQ      CBB    CBD    OBE     109.470    3.000
 2PQ      CBF    CBD    CBG     111.000    3.000
 2PQ      CBF    CBD    OBE     109.470    3.000
 2PQ      CBG    CBD    OBE     109.470    3.000
 2PQ      CBD    CBF    HBFB    109.470    3.000
 2PQ      CBD    CBF    HBFA    109.470    3.000
 2PQ      CBD    CBF    HBF     109.470    3.000
 2PQ      HBFB   CBF    HBFA    109.470    3.000
 2PQ      HBFB   CBF    HBF     109.470    3.000
 2PQ      HBFA   CBF    HBF     109.470    3.000
 2PQ      CBD    CBG    HBGB    109.470    3.000
 2PQ      CBD    CBG    HBGA    109.470    3.000
 2PQ      CBD    CBG    HBG     109.470    3.000
 2PQ      HBGB   CBG    HBGA    109.470    3.000
 2PQ      HBGB   CBG    HBG     109.470    3.000
 2PQ      HBGA   CBG    HBG     109.470    3.000
 2PQ      CBD    OBE    CAU     120.000    3.000
 2PQ      OBE    CAU    CAV     120.000    3.000
 2PQ      OBE    CAU    CAS     120.000    3.000
 2PQ      CAV    CAU    CAS     120.000    3.000
 2PQ      CAU    CAV    CBA     120.000    3.000
 2PQ      CAU    CAV    CAW     120.000    3.000
 2PQ      CBA    CAV    CAW     120.000    3.000
 2PQ      CAV    CBA    HBA     109.470    3.000
 2PQ      CAV    CBA    HBAA    109.470    3.000
 2PQ      CAV    CBA    CAZ     109.470    3.000
 2PQ      HBA    CBA    HBAA    107.900    3.000
 2PQ      HBA    CBA    CAZ     109.470    3.000
 2PQ      HBAA   CBA    CAZ     109.470    3.000
 2PQ      CBA    CAZ    HAZ     109.470    3.000
 2PQ      CBA    CAZ    HAZA    109.470    3.000
 2PQ      CBA    CAZ    CAY     111.000    3.000
 2PQ      HAZ    CAZ    HAZA    107.900    3.000
 2PQ      HAZ    CAZ    CAY     109.470    3.000
 2PQ      HAZA   CAZ    CAY     109.470    3.000
 2PQ      CAZ    CAY    HAYA    109.470    3.000
 2PQ      CAZ    CAY    HAY     109.470    3.000
 2PQ      CAZ    CAY    NAX     109.470    3.000
 2PQ      HAYA   CAY    HAY     107.900    3.000
 2PQ      HAYA   CAY    NAX     109.470    3.000
 2PQ      HAY    CAY    NAX     109.470    3.000
 2PQ      CAU    CAS    HAS     120.000    3.000
 2PQ      CAU    CAS    CAT     120.000    3.000
 2PQ      HAS    CAS    CAT     120.000    3.000
 2PQ      CAS    CAT    HAT     120.000    3.000
 2PQ      CAS    CAT    CBH     120.000    3.000
 2PQ      HAT    CAT    CBH     120.000    3.000
 2PQ      CAT    CBH    HBH     120.000    3.000
 2PQ      CAT    CBH    CAW     120.000    3.000
 2PQ      HBH    CBH    CAW     120.000    3.000
 2PQ      CBH    CAW    NAX     120.000    3.000
 2PQ      CBH    CAW    CAV     120.000    3.000
 2PQ      NAX    CAW    CAV     120.000    3.000
 2PQ      CAW    NAX    CBI     109.500    3.000
 2PQ      CAW    NAX    CAY     109.500    3.000
 2PQ      CBI    NAX    CAY     109.470    3.000
 2PQ      NAX    CBI    HBI     109.470    3.000
 2PQ      NAX    CBI    HBIA    109.470    3.000
 2PQ      NAX    CBI    CBJ     109.470    3.000
 2PQ      HBI    CBI    HBIA    107.900    3.000
 2PQ      HBI    CBI    CBJ     109.470    3.000
 2PQ      HBIA   CBI    CBJ     109.470    3.000
 2PQ      CBI    CBJ    HBJ     109.470    3.000
 2PQ      CBI    CBJ    HBJA    109.470    3.000
 2PQ      CBI    CBJ    CBK     111.000    3.000
 2PQ      HBJ    CBJ    HBJA    107.900    3.000
 2PQ      HBJ    CBJ    CBK     109.470    3.000
 2PQ      HBJA   CBJ    CBK     109.470    3.000
 2PQ      CBJ    CBK    HBK     109.470    3.000
 2PQ      CBJ    CBK    HBKA    109.470    3.000
 2PQ      CBJ    CBK    OBL     109.470    3.000
 2PQ      HBK    CBK    HBKA    107.900    3.000
 2PQ      HBK    CBK    OBL     109.470    3.000
 2PQ      HBKA   CBK    OBL     109.470    3.000
 2PQ      CBK    OBL    CAM     120.000    3.000
 2PQ      OBL    CAM    CAN     120.000    3.000
 2PQ      OBL    CAM    CAR     120.000    3.000
 2PQ      CAN    CAM    CAR     120.000    3.000
 2PQ      CAM    CAN    CBM     120.000    3.000
 2PQ      CAM    CAN    CAO     120.000    3.000
 2PQ      CBM    CAN    CAO     120.000    3.000
 2PQ      CAN    CBM    HBM     109.470    3.000
 2PQ      CAN    CBM    HBMA    109.470    3.000
 2PQ      CAN    CBM    CBN     109.470    3.000
 2PQ      HBM    CBM    HBMA    107.900    3.000
 2PQ      HBM    CBM    CBN     109.470    3.000
 2PQ      HBMA   CBM    CBN     109.470    3.000
 2PQ      CBM    CBN    HBN     109.470    3.000
 2PQ      CBM    CBN    HBNA    109.470    3.000
 2PQ      CBM    CBN    CBO     111.000    3.000
 2PQ      HBN    CBN    HBNA    107.900    3.000
 2PQ      HBN    CBN    CBO     109.470    3.000
 2PQ      HBNA   CBN    CBO     109.470    3.000
 2PQ      CBN    CBO    HBOB    109.470    3.000
 2PQ      CBN    CBO    HBOA    109.470    3.000
 2PQ      CBN    CBO    HBO     109.470    3.000
 2PQ      HBOB   CBO    HBOA    109.470    3.000
 2PQ      HBOB   CBO    HBO     109.470    3.000
 2PQ      HBOA   CBO    HBO     109.470    3.000
 2PQ      CAN    CAO    HAO     120.000    3.000
 2PQ      CAN    CAO    CAP     120.000    3.000
 2PQ      HAO    CAO    CAP     120.000    3.000
 2PQ      CAM    CAR    HAR     120.000    3.000
 2PQ      CAM    CAR    CAQ     120.000    3.000
 2PQ      HAR    CAR    CAQ     120.000    3.000
 2PQ      CAR    CAQ    HAQ     120.000    3.000
 2PQ      CAR    CAQ    CAP     120.000    3.000
 2PQ      HAQ    CAQ    CAP     120.000    3.000
 2PQ      CAQ    CAP    CBP     120.000    3.000
 2PQ      CAQ    CAP    CAO     120.000    3.000
 2PQ      CBP    CAP    CAO     120.000    3.000
 2PQ      CAP    CBP    OBQ     120.500    3.000
 2PQ      CAP    CBP    CAG     120.000    3.000
 2PQ      OBQ    CBP    CAG     120.500    3.000
 2PQ      CBP    CAG    CAL     120.000    3.000
 2PQ      CBP    CAG    CAH     120.000    3.000
 2PQ      CAL    CAG    CAH     120.000    3.000
 2PQ      CAG    CAL    HAL     120.000    3.000
 2PQ      CAG    CAL    CAK     120.000    3.000
 2PQ      HAL    CAL    CAK     120.000    3.000
 2PQ      CAL    CAK    HAK     120.000    3.000
 2PQ      CAL    CAK    CAJ     120.000    3.000
 2PQ      HAK    CAK    CAJ     120.000    3.000
 2PQ      CAG    CAH    HAH     120.000    3.000
 2PQ      CAG    CAH    CAI     120.000    3.000
 2PQ      HAH    CAH    CAI     120.000    3.000
 2PQ      CAH    CAI    HAI     120.000    3.000
 2PQ      CAH    CAI    CAJ     120.000    3.000
 2PQ      HAI    CAI    CAJ     120.000    3.000
 2PQ      CAI    CAJ    CAA     120.000    3.000
 2PQ      CAI    CAJ    CAK     120.000    3.000
 2PQ      CAA    CAJ    CAK     120.000    3.000
 2PQ      CAJ    CAA    CAB     120.000    3.000
 2PQ      CAJ    CAA    CAF     120.000    3.000
 2PQ      CAB    CAA    CAF     120.000    3.000
 2PQ      CAA    CAB    HAB     120.000    3.000
 2PQ      CAA    CAB    CAC     120.000    3.000
 2PQ      HAB    CAB    CAC     120.000    3.000
 2PQ      CAA    CAF    HAF     120.000    3.000
 2PQ      CAA    CAF    CAE     120.000    3.000
 2PQ      HAF    CAF    CAE     120.000    3.000
 2PQ      CAF    CAE    HAE     120.000    3.000
 2PQ      CAF    CAE    CAD     120.000    3.000
 2PQ      HAE    CAE    CAD     120.000    3.000
 2PQ      CAE    CAD    HAD     120.000    3.000
 2PQ      CAE    CAD    CAC     120.000    3.000
 2PQ      HAD    CAD    CAC     120.000    3.000
 2PQ      CAD    CAC    HAC     120.000    3.000
 2PQ      CAD    CAC    CAB     120.000    3.000
 2PQ      HAC    CAC    CAB     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
 2PQ      var_1    OBC    CBB    CBD    OBE      179.974   20.000   1
 2PQ      var_2    CBB    CBD    CBF    HBF     -172.721   20.000   1
 2PQ      var_3    CBB    CBD    CBG    HBG      -55.070   20.000   1
 2PQ      var_4    CBB    CBD    OBE    CAU      -61.124   20.000   1
 2PQ      var_5    CBD    OBE    CAU    CAS        5.992   20.000   1
 2PQ      CONST_1  OBE    CAU    CAV    CBA        0.000    0.000   0
 2PQ      CONST_2  CAU    CAV    CAW    CBH        0.000    0.000   0
 2PQ      var_6    CAU    CAV    CBA    CAZ     -150.000   20.000   2
 2PQ      var_7    CAV    CBA    CAZ    CAY      -60.000   20.000   3
 2PQ      var_8    CBA    CAZ    CAY    NAX       60.000   20.000   3
 2PQ      CONST_3  OBE    CAU    CAS    CAT      180.000    0.000   0
 2PQ      CONST_4  CAU    CAS    CAT    CBH        0.000    0.000   0
 2PQ      CONST_5  CAS    CAT    CBH    CAW        0.000    0.000   0
 2PQ      CONST_6  CAT    CBH    CAW    NAX      180.000    0.000   0
 2PQ      var_9    CBH    CAW    NAX    CBI      -30.000   20.000   1
 2PQ      var_10   CAW    NAX    CAY    CAZ      -60.000   20.000   1
 2PQ      var_11   CAW    NAX    CBI    CBJ      -59.202   20.000   1
 2PQ      var_12   NAX    CBI    CBJ    CBK     -175.533   20.000   3
 2PQ      var_13   CBI    CBJ    CBK    OBL      179.992   20.000   3
 2PQ      var_14   CBJ    CBK    OBL    CAM     -179.984   20.000   1
 2PQ      var_15   CBK    OBL    CAM    CAR        0.223   20.000   1
 2PQ      CONST_7  OBL    CAM    CAN    CAO      180.000    0.000   0
 2PQ      var_16   CAM    CAN    CBM    CBN       84.978   20.000   2
 2PQ      var_17   CAN    CBM    CBN    CBO      179.975   20.000   3
 2PQ      var_18   CBM    CBN    CBO    HBO       60.045   20.000   3
 2PQ      CONST_8  CAM    CAN    CAO    CAP        0.000    0.000   0
 2PQ      CONST_9  OBL    CAM    CAR    CAQ      180.000    0.000   0
 2PQ      CONST_10 CAM    CAR    CAQ    CAP        0.000    0.000   0
 2PQ      CONST_11 CAR    CAQ    CAP    CBP      180.000    0.000   0
 2PQ      CONST_12 CAQ    CAP    CAO    CAN        0.000    0.000   0
 2PQ      var_19   CAQ    CAP    CBP    CAG     -154.567   20.000   1
 2PQ      var_20   CAP    CBP    CAG    CAH       19.094   20.000   1
 2PQ      CONST_13 CBP    CAG    CAL    CAK      180.000    0.000   0
 2PQ      CONST_14 CAG    CAL    CAK    CAJ        0.000    0.000   0
 2PQ      CONST_15 CBP    CAG    CAH    CAI      180.000    0.000   0
 2PQ      CONST_16 CAG    CAH    CAI    CAJ        0.000    0.000   0
 2PQ      CONST_17 CAH    CAI    CAJ    CAA      180.000    0.000   0
 2PQ      CONST_18 CAI    CAJ    CAK    CAL        0.000    0.000   0
 2PQ      CONST_19 CAI    CAJ    CAA    CAF      180.000    0.000   0
 2PQ      CONST_20 CAJ    CAA    CAB    CAC      180.000    0.000   0
 2PQ      CONST_21 CAA    CAB    CAC    CAD        0.000    0.000   0
 2PQ      CONST_22 CAJ    CAA    CAF    CAE      180.000    0.000   0
 2PQ      CONST_23 CAA    CAF    CAE    CAD        0.000    0.000   0
 2PQ      CONST_24 CAF    CAE    CAD    CAC        0.000    0.000   0
 2PQ      CONST_25 CAE    CAD    CAC    CAB        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
 2PQ      chir_01  NAX    CBI    CAY    CAW       positiv
 2PQ      chir_02  CBD    OBE    CBF    CBG       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
 2PQ      plan-1    CAB       0.020
 2PQ      plan-1    CAC       0.020
 2PQ      plan-1    CAA       0.020
 2PQ      plan-1    HAB       0.020
 2PQ      plan-1    CAD       0.020
 2PQ      plan-1    CAE       0.020
 2PQ      plan-1    CAF       0.020
 2PQ      plan-1    HAC       0.020
 2PQ      plan-1    HAD       0.020
 2PQ      plan-1    HAE       0.020
 2PQ      plan-1    HAF       0.020
 2PQ      plan-1    CAJ       0.020
 2PQ      plan-2    CAJ       0.020
 2PQ      plan-2    CAA       0.020
 2PQ      plan-2    CAK       0.020
 2PQ      plan-2    CAI       0.020
 2PQ      plan-2    CAL       0.020
 2PQ      plan-2    CAH       0.020
 2PQ      plan-2    CAG       0.020
 2PQ      plan-2    HAK       0.020
 2PQ      plan-2    HAL       0.020
 2PQ      plan-2    HAI       0.020
 2PQ      plan-2    HAH       0.020
 2PQ      plan-2    CBP       0.020
 2PQ      plan-3    CBP       0.020
 2PQ      plan-3    CAG       0.020
 2PQ      plan-3    OBQ       0.020
 2PQ      plan-3    CAP       0.020
 2PQ      plan-4    CAP       0.020
 2PQ      plan-4    CBP       0.020
 2PQ      plan-4    CAO       0.020
 2PQ      plan-4    CAQ       0.020
 2PQ      plan-4    CAN       0.020
 2PQ      plan-4    CAR       0.020
 2PQ      plan-4    CAM       0.020
 2PQ      plan-4    HAO       0.020
 2PQ      plan-4    CBM       0.020
 2PQ      plan-4    HAQ       0.020
 2PQ      plan-4    HAR       0.020
 2PQ      plan-4    OBL       0.020
 2PQ      plan-5    CAV       0.020
 2PQ      plan-5    CBA       0.020
 2PQ      plan-5    CAW       0.020
 2PQ      plan-5    CAU       0.020
 2PQ      plan-5    CBH       0.020
 2PQ      plan-5    CAT       0.020
 2PQ      plan-5    CAS       0.020
 2PQ      plan-5    NAX       0.020
 2PQ      plan-5    HBH       0.020
 2PQ      plan-5    HAT       0.020
 2PQ      plan-5    HAS       0.020
 2PQ      plan-5    OBE       0.020
 2PQ      plan-6    CBB       0.020
 2PQ      plan-6    CBD       0.020
 2PQ      plan-6    OBR       0.020
 2PQ      plan-6    OBC       0.020
# ------------------------------------------------------
