# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 30 08:15:51 2022
#   Inital geometry file: a 325 line input string
#   Ligand name: (1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QWP  QWP  (1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose  ligand  152  76  .  2022-03-30  2022-03-30
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QWP
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QWP  CAA  C  CH2   0  -0.501  -55.8449  49.9132  -37.0326
 QWP  CAB  C  CT    0   0.147  -55.8823  51.4240  -37.2936
 QWP  CAC  C  CH3   0  -0.683  -54.9830  52.1451  -36.2947
 QWP  OAD  O  OH1   0  -0.671  -57.2107  51.9066  -37.2060
 QWP  CAE  C  CH1   0   0.079  -55.4211  51.6818  -38.7408
 QWP  OAF  O  OH1   0  -0.671  -55.5728  53.0269  -39.1193
 QWP  CAG  C  CH1   0   0.029  -56.2090  50.8265  -39.7385
 QWP  CAH  C  CH3   0  -0.682  -55.6911  50.9526  -41.1562
 QWP  OAI  O  O2    0  -0.516  -56.0939  49.4620  -39.3676
 QWP  CAJ  C  CH1   0   0.335  -56.6244  49.1622  -38.0925
 QWP  OAK  O  O2    0  -0.502  -56.4822  47.8003  -37.8984
 QWP  CAL  C  CH1   0   0.015  -57.5490  46.9758  -38.3360
 QWP  CAM  C  CH2   0  -0.513  -57.1756  45.5494  -37.9601
 QWP  CAN  C  CH1   0   0.004  -57.8450  47.0840  -39.8382
 QWP  OAO  O  OH1   0  -0.677  -56.6990  46.8810  -40.6193
 QWP  CAP  C  CH1   0   0.017  -58.8949  46.0364  -40.1977
 QWP  CAQ  C  CH3   0  -0.682  -59.2487  46.0192  -41.6696
 QWP  OAR  O  O2    0  -0.523  -58.4401  44.7395  -39.8333
 QWP  CAS  C  CH1   0   0.311  -58.2462  44.5867  -38.4386
 QWP  OAT  O  O2    0  -0.501  -57.8346  43.2933  -38.1979
 QWP  CAU  C  CH1   0  -0.003  -58.8256  42.2763  -38.0939
 QWP  CAV  C  CH2   0  -0.521  -58.3392  41.2950  -37.0361
 QWP  CAW  C  CH1   0   0.056  -59.0626  41.5656  -39.4308
 QWP  OAX  O  OH1   0  -0.696  -59.7349  42.3661  -40.3653
 QWP  CAY  C  CH1   0   0.015  -59.9314  40.3209  -39.2126
 QWP  CAZ  C  CH3   0  -0.679  -60.1055  39.5037  -40.4761
 QWP  OBA  O  O2    0  -0.490  -59.3467  39.4840  -38.2346
 QWP  CBB  C  CH1   0   0.320  -59.2644  40.0965  -36.9740
 QWP  OBC  O  O2    0  -0.505  -58.7368  39.1713  -36.0833
 QWP  CBD  C  CH1   0  -0.019  -59.6110  38.1920  -35.5916
 QWP  CBE  C  CH1   0  -0.355  -58.8492  36.8960  -35.3105
 QWP  CBF  C  CH2   0  -0.542  -59.8612  35.8693  -34.8059
 QWP  CBG  C  CH1   0  -0.032  -58.0628  36.4029  -36.5360
 QWP  OBH  O  O2    0  -0.487  -58.9520  36.0575  -37.5515
 QWP  CBI  C  CH3   0  -0.415  -58.4214  36.1821  -38.8565
 QWP  CBJ  C  C     0   0.383  -57.1701  35.2441  -36.0810
 QWP  OBK  O  O     0  -0.385  -56.1717  35.4893  -35.4420
 QWP  CBL  C  CH1   0  -0.082  -57.5683  33.8054  -36.4134
 QWP  OBM  O  OH1   0  -0.663  -56.8814  33.5090  -37.6107
 QWP  CBN  C  CH1   0   0.034  -57.2265  32.8228  -35.2833
 QWP  CBO  C  CH3   0  -0.688  -57.7617  31.4381  -35.6015
 QWP  OBP  O  OH1   0  -0.674  -55.8438  32.7049  -35.0534
 QWP  CBQ  C  C     0   0.395  -60.2765  38.6912  -34.3101
 QWP  OBR  O  O     0  -0.473  -60.3760  39.9067  -34.1292
 QWP  CBS  C  CR6   0  -0.217  -60.7753  37.7246  -33.3578
 QWP  CBT  C  CR6   0   0.402  -61.4329  38.1756  -32.1971
 QWP  OBU  O  OH1   0  -0.588  -61.6078  39.4640  -31.9938
 QWP  CBV  C  CR6   0   0.157  -60.5623  36.3334  -33.5646
 QWP  CBW  C  CR16  0  -0.467  -60.9934  35.4411  -32.6362
 QWP  CBX  C  CR66  0   0.182  -61.6689  35.8624  -31.4610
 QWP  CBY  C  CR16  0  -0.498  -62.0945  34.9015  -30.5334
 QWP  CBZ  C  CR66  0  -0.148  -61.9093  37.2420  -31.2301
 QWP  CCA  C  CR6   0   0.354  -62.6015  37.6011  -30.0349
 QWP  OCB  O  OH1   0  -0.593  -62.8421  38.8999  -29.8187
 QWP  CCC  C  CR6   0  -0.157  -63.0121  36.6505  -29.1152
 QWP  CCD  C  CH3   0  -0.784  -63.7245  37.0835  -27.8628
 QWP  CCE  C  CR6   0   0.388  -62.7402  35.2904  -29.3821
 QWP  OCF  O  O2    0  -0.491  -63.1601  34.4266  -28.4332
 QWP  CCG  C  CH1   0   0.288  -62.7359  33.0967  -28.4503
 QWP  CCH  C  CH2   0  -0.511  -62.9582  32.5127  -27.0701
 QWP  OCI  O  O2    0  -0.494  -63.5014  32.4199  -29.4019
 QWP  CCJ  C  CH1   0   0.011  -63.1338  31.0573  -29.5329
 QWP  CCK  C  CH3   0  -0.679  -63.9271  30.4802  -30.6863
 QWP  CCL  C  CH1   0   0.051  -63.3779  30.3174  -28.2120
 QWP  OCM  O  OH1   0  -0.693  -62.9543  28.9955  -28.4097
 QWP  CCN  C  CH1   0   0.004  -62.6259  31.0267  -27.0804
 QWP  OCO  O  O2    0  -0.500  -62.9705  30.5334  -25.7930
 QWP  CCP  C  CH1   0   0.312  -62.2626  29.4627  -25.2882
 QWP  CCQ  C  CH2   0  -0.515  -62.2871  29.5147  -23.7722
 QWP  OCR  O  O2    0  -0.523  -62.8886  28.2733  -25.7409
 QWP  CCS  C  CH1   0   0.009  -62.2395  27.0827  -25.3109
 QWP  CCT  C  CH3   0  -0.696  -62.9392  25.9132  -25.9695
 QWP  CCU  C  CH1   0   0.023  -62.2784  27.0232  -23.7799
 QWP  OCV  O  OH1   0  -0.671  -61.5691  25.9096  -23.2874
 QWP  CCW  C  CH1   0   0.036  -61.6273  28.2721  -23.1987
 QWP  OCX  O  OH1   0  -0.664  -61.7325  28.3190  -21.7979
 QWP  H1   H  HCH2  0   0.250  -56.2583  49.7017  -36.0413
 QWP  H2   H  HCH2  0   0.242  -54.8095  49.5600  -37.0314
 QWP  H3   H  HCH3  0   0.236  -55.2950  51.9230  -35.2716
 QWP  H4   H  HCH3  0   0.229  -53.9442  51.8277  -36.3970
 QWP  H5   H  HCH3  0   0.236  -55.0253  53.2275  -36.4240
 QWP  H6   H  HOH1  0   0.445  -57.5359  51.7375  -36.3151
 QWP  H7   H  HCH1  0   0.212  -54.3684  51.3663  -38.8054
 QWP  H8   H  HOH1  0   0.454  -54.8336  53.5341  -38.7730
 QWP  H9   H  HCH1  0   0.216  -57.2665  51.1277  -39.7143
 QWP  H10  H  HCH3  0   0.238  -55.8054  51.9721  -41.5182
 QWP  H11  H  HCH3  0   0.224  -54.6342  50.6857  -41.2166
 QWP  H12  H  HCH3  0   0.238  -56.2489  50.2968  -41.8259
 QWP  H13  H  HCH1  0   0.192  -57.6873  49.4550  -38.0622
 QWP  H14  H  HCH1  0   0.221  -58.4701  47.2599  -37.8043
 QWP  H15  H  HCH2  0   0.259  -57.0701  45.4638  -36.8766
 QWP  H16  H  HCH2  0   0.246  -56.2199  45.2827  -38.4184
 QWP  H17  H  HCH1  0   0.231  -58.3064  48.0606  -40.0443
 QWP  H18  H  HOH1  0   0.451  -56.1427  47.6616  -40.5100
 QWP  H19  H  HCH1  0   0.228  -59.8022  46.2789  -39.6229
 QWP  H20  H  HCH3  0   0.237  -59.5932  47.0059  -41.9788
 QWP  H21  H  HCH3  0   0.237  -58.3950  45.7465  -42.2881
 QWP  H22  H  HCH3  0   0.241  -60.0550  45.3111  -41.8617
 QWP  H23  H  HCH1  0   0.196  -59.2009  44.7995  -37.9255
 QWP  H24  H  HCH1  0   0.226  -59.7787  42.7199  -37.7681
 QWP  H25  H  HCH2  0   0.246  -57.3298  40.9518  -37.2836
 QWP  H26  H  HCH2  0   0.258  -58.3012  41.7891  -36.0631
 QWP  H27  H  HCH1  0   0.192  -58.0813  41.2340  -39.8105
 QWP  H28  H  HOH1  0   0.461  -59.2939  43.2300  -40.4064
 QWP  H29  H  HCH1  0   0.210  -60.9214  40.6590  -38.8640
 QWP  H30  H  HCH3  0   0.238  -60.7092  38.6178  -40.2772
 QWP  H31  H  HCH3  0   0.240  -60.6103  40.0854  -41.2445
 QWP  H32  H  HCH3  0   0.225  -59.1403  39.1810  -40.8707
 QWP  H33  H  HCH1  0   0.199  -60.2729  40.4190  -36.6682
 QWP  H34  H  HCH1  0   0.276  -60.4155  37.9721  -36.3095
 QWP  H35  H  HCH1  0   0.286  -58.1166  37.0907  -34.5192
 QWP  H36  H  HCH2  0   0.274  -60.6030  35.6770  -35.5875
 QWP  H37  H  HCH2  0   0.275  -59.3845  34.9123  -34.5880
 QWP  H38  H  HCH1  0   0.275  -57.3900  37.2121  -36.8511
 QWP  H39  H  HCH3  0   0.235  -59.2185  35.9323  -39.5551
 QWP  H40  H  HCH3  0   0.220  -58.0917  37.2051  -39.0554
 QWP  H41  H  HCH3  0   0.215  -57.5841  35.5026  -39.0280
 QWP  H42  H  HCH1  0   0.251  -58.6533  33.7686  -36.5604
 QWP  H43  H  HOH1  0   0.464  -57.4348  32.9385  -38.1526
 QWP  H44  H  HCH1  0   0.202  -57.7481  33.1845  -34.3818
 QWP  H45  H  HCH3  0   0.242  -57.5669  30.7528  -34.7765
 QWP  H46  H  HCH3  0   0.229  -58.8400  31.4704  -35.7584
 QWP  H47  H  HCH3  0   0.227  -57.2978  31.0254  -36.4986
 QWP  H48  H  HOH1  0   0.445  -55.4997  33.5880  -34.8770
 QWP  H49  H  HOH1  0   0.482  -61.1822  39.9416  -32.7560
 QWP  H50  H  HCR6  0   0.246  -60.8168  34.3813  -32.7774
 QWP  H51  H  HCR6  0   0.283  -61.9128  33.8614  -30.7632
 QWP  H52  H  HOH1  0   0.487  -63.3213  39.0258  -28.9913
 QWP  H53  H  HCH3  0   0.257  -64.6649  37.5948  -28.0860
 QWP  H54  H  HCH3  0   0.280  -63.9738  36.2427  -27.2236
 QWP  H55  H  HCH3  0   0.256  -63.1133  37.7615  -27.2608
 QWP  H56  H  HCH1  0   0.212  -61.6659  33.0425  -28.7139
 QWP  H57  H  HCH2  0   0.264  -62.3308  33.0282  -26.3403
 QWP  H58  H  HCH2  0   0.253  -64.0042  32.6559  -26.7824
 QWP  H59  H  HCH1  0   0.217  -62.0588  30.9888  -29.7673
 QWP  H60  H  HCH3  0   0.240  -63.6501  29.4432  -30.8617
 QWP  H61  H  HCH3  0   0.227  -64.9990  30.5181  -30.4844
 QWP  H62  H  HCH3  0   0.240  -63.7287  31.0372  -31.6022
 QWP  H63  H  HCH1  0   0.198  -64.4560  30.3715  -27.9856
 QWP  H64  H  HOH1  0   0.463  -63.0457  28.5171  -27.5707
 QWP  H65  H  HCH1  0   0.228  -61.5467  30.8939  -27.2500
 QWP  H66  H  HCH1  0   0.198  -61.2187  29.4746  -25.6474
 QWP  H67  H  HCH2  0   0.259  -61.7619  30.4102  -23.4328
 QWP  H68  H  HCH2  0   0.245  -63.3246  29.5807  -23.4296
 QWP  H69  H  HCH1  0   0.221  -61.1860  27.1024  -25.6314
 QWP  H70  H  HCH3  0   0.240  -62.4427  24.9777  -25.7149
 QWP  H71  H  HCH3  0   0.233  -63.9813  25.8454  -25.6524
 QWP  H72  H  HCH3  0   0.247  -62.9144  26.0066  -27.0556
 QWP  H73  H  HCH1  0   0.216  -63.3316  26.9982  -23.4616
 QWP  H74  H  HOH1  0   0.459  -62.1440  25.1389  -23.2916
 QWP  H75  H  HCH1  0   0.201  -60.5684  28.2662  -23.5090
 QWP  H76  H  HOH1  0   0.445  -61.3425  27.5114  -21.4464

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
_chem_comp_bond.value_dist_neutron
 QWP  CAZ  CAY  single    1.515  0.020  1.515
 QWP  CAQ  CAP  single    1.514  0.020  1.514
 QWP  OAX  CAW  single    1.402  0.020  1.402
 QWP  OAO  CAN  single    1.402  0.020  1.402
 QWP  CBI  OBH  single    1.414  0.020  1.414
 QWP  CAY  CAW  single    1.534  0.020  1.534
 QWP  CAY  OBA  single    1.414  0.020  1.414
 QWP  CAP  OAR  single    1.422  0.020  1.422
 QWP  CAP  CAN  single    1.526  0.020  1.526
 QWP  CAW  CAU  single    1.532  0.020  1.532
 QWP  OAR  CAS  single    1.416  0.020  1.416
 QWP  CAN  CAL  single    1.535  0.020  1.535
 QWP  OBM  CBL  single    1.412  0.020  1.412
 QWP  OBA  CBB  single    1.404  0.020  1.404
 QWP  CAH  CAG  single    1.515  0.020  1.515
 QWP  OBH  CBG  single    1.393  0.020  1.393
 QWP  CAU  OAT  single    1.424  0.020  1.424
 QWP  CAU  CAV  single    1.523  0.020  1.523
 QWP  OAI  CAG  single    1.419  0.020  1.419
 QWP  OAI  CAJ  single    1.413  0.020  1.413
 QWP  CAS  OAT  single    1.378  0.020  1.378
 QWP  CAS  CAM  single    1.517  0.020  1.517
 QWP  CAL  OAK  single    1.418  0.020  1.418
 QWP  CAL  CAM  single    1.522  0.020  1.522
 QWP  OAK  CAJ  single    1.383  0.020  1.383
 QWP  CBL  CBJ  single    1.529  0.020  1.529
 QWP  CBL  CBN  single    1.536  0.020  1.536
 QWP  CAG  CAE  single    1.532  0.020  1.532
 QWP  CBG  CBJ  single    1.532  0.020  1.532
 QWP  CBG  CBE  single    1.537  0.020  1.537
 QWP  CBB  CAV  single    1.515  0.020  1.515
 QWP  CBB  OBC  single    1.388  0.020  1.388
 QWP  CAE  OAF  single    1.405  0.020  1.405
 QWP  CAE  CAB  single    1.541  0.020  1.541
 QWP  CBJ  OBK  double    1.210  0.020  1.210
 QWP  CAJ  CAA  single    1.515  0.020  1.515
 QWP  CAA  CAB  single    1.534  0.020  1.534
 QWP  OBP  CBN  single    1.407  0.020  1.407
 QWP  OBC  CBD  single    1.402  0.020  1.402
 QWP  CBO  CBN  single    1.518  0.020  1.518
 QWP  CAB  CAC  single    1.525  0.020  1.525
 QWP  CAB  OAD  single    1.416  0.020  1.416
 QWP  CBD  CBE  single    1.529  0.020  1.529
 QWP  CBD  CBQ  single    1.528  0.020  1.528
 QWP  CBE  CBF  single    1.527  0.020  1.527
 QWP  CBF  CBV  single    1.499  0.020  1.499
 QWP  CBQ  OBR  double    1.233  0.020  1.233
 QWP  CBQ  CBS  single    1.446  0.020  1.446
 QWP  CBV  CBS  aromatic  1.422  0.020  1.422
 QWP  CBV  CBW  aromatic  1.358  0.020  1.358
 QWP  CBS  CBT  aromatic  1.408  0.020  1.408
 QWP  CBW  CBX  aromatic  1.420  0.020  1.420
 QWP  CBT  OBU  single    1.316  0.020  1.316
 QWP  CBT  CBZ  aromatic  1.426  0.020  1.426
 QWP  CBX  CBZ  aromatic  1.419  0.020  1.419
 QWP  CBX  CBY  aromatic  1.402  0.020  1.402
 QWP  CBZ  CCA  aromatic  1.427  0.020  1.427
 QWP  CCK  CCJ  single    1.514  0.020  1.514
 QWP  CBY  CCE  aromatic  1.376  0.020  1.376
 QWP  CCA  OCB  single    1.339  0.020  1.339
 QWP  CCA  CCC  aromatic  1.385  0.020  1.385
 QWP  OCI  CCJ  single    1.417  0.020  1.417
 QWP  OCI  CCG  single    1.396  0.020  1.396
 QWP  CCJ  CCL  single    1.534  0.020  1.534
 QWP  CCE  CCC  aromatic  1.412  0.020  1.412
 QWP  CCE  OCF  single    1.350  0.020  1.350
 QWP  CCC  CCD  single    1.504  0.020  1.504
 QWP  OCF  CCG  single    1.396  0.020  1.396
 QWP  CCG  CCH  single    1.515  0.020  1.515
 QWP  CCL  OCM  single    1.402  0.020  1.402
 QWP  CCL  CCN  single    1.533  0.020  1.533
 QWP  CCH  CCN  single    1.523  0.020  1.523
 QWP  CCN  OCO  single    1.421  0.020  1.421
 QWP  OCO  CCP  single    1.379  0.020  1.379
 QWP  CCP  OCR  single    1.418  0.020  1.418
 QWP  CCP  CCQ  single    1.517  0.020  1.517
 QWP  OCR  CCS  single    1.423  0.020  1.423
 QWP  CCS  CCT  single    1.514  0.020  1.514
 QWP  CCS  CCU  single    1.533  0.020  1.533
 QWP  CCQ  CCW  single    1.519  0.020  1.519
 QWP  CCW  CCU  single    1.524  0.020  1.524
 QWP  CCW  OCX  single    1.406  0.020  1.406
 QWP  CCU  OCV  single    1.409  0.020  1.409
 QWP  CAA  H1   single    0.970  0.020  1.090
 QWP  CAA  H2   single    0.970  0.020  1.090
 QWP  CAC  H3   single    0.970  0.020  1.090
 QWP  CAC  H4   single    0.970  0.020  1.090
 QWP  CAC  H5   single    0.970  0.020  1.090
 QWP  OAD  H6   single    0.850  0.020  0.980
 QWP  CAE  H7   single    0.970  0.020  1.090
 QWP  OAF  H8   single    0.850  0.020  0.980
 QWP  CAG  H9   single    0.970  0.020  1.090
 QWP  CAH  H10  single    0.970  0.020  1.090
 QWP  CAH  H11  single    0.970  0.020  1.090
 QWP  CAH  H12  single    0.970  0.020  1.090
 QWP  CAJ  H13  single    0.970  0.020  1.090
 QWP  CAL  H14  single    0.970  0.020  1.090
 QWP  CAM  H15  single    0.970  0.020  1.090
 QWP  CAM  H16  single    0.970  0.020  1.090
 QWP  CAN  H17  single    0.970  0.020  1.090
 QWP  OAO  H18  single    0.850  0.020  0.980
 QWP  CAP  H19  single    0.970  0.020  1.090
 QWP  CAQ  H20  single    0.970  0.020  1.090
 QWP  CAQ  H21  single    0.970  0.020  1.090
 QWP  CAQ  H22  single    0.970  0.020  1.090
 QWP  CAS  H23  single    0.970  0.020  1.090
 QWP  CAU  H24  single    0.970  0.020  1.090
 QWP  CAV  H25  single    0.970  0.020  1.090
 QWP  CAV  H26  single    0.970  0.020  1.090
 QWP  CAW  H27  single    0.970  0.020  1.090
 QWP  OAX  H28  single    0.850  0.020  0.980
 QWP  CAY  H29  single    0.970  0.020  1.090
 QWP  CAZ  H30  single    0.970  0.020  1.090
 QWP  CAZ  H31  single    0.970  0.020  1.090
 QWP  CAZ  H32  single    0.970  0.020  1.090
 QWP  CBB  H33  single    0.970  0.020  1.090
 QWP  CBD  H34  single    0.970  0.020  1.090
 QWP  CBE  H35  single    0.970  0.020  1.090
 QWP  CBF  H36  single    0.970  0.020  1.090
 QWP  CBF  H37  single    0.970  0.020  1.090
 QWP  CBG  H38  single    0.970  0.020  1.090
 QWP  CBI  H39  single    0.970  0.020  1.090
 QWP  CBI  H40  single    0.970  0.020  1.090
 QWP  CBI  H41  single    0.970  0.020  1.090
 QWP  CBL  H42  single    0.970  0.020  1.090
 QWP  OBM  H43  single    0.850  0.020  0.980
 QWP  CBN  H44  single    0.970  0.020  1.090
 QWP  CBO  H45  single    0.970  0.020  1.090
 QWP  CBO  H46  single    0.970  0.020  1.090
 QWP  CBO  H47  single    0.970  0.020  1.090
 QWP  OBP  H48  single    0.850  0.020  0.980
 QWP  OBU  H49  single    0.850  0.020  0.980
 QWP  CBW  H50  single    0.930  0.020  1.080
 QWP  CBY  H51  single    0.930  0.020  1.080
 QWP  OCB  H52  single    0.850  0.020  0.980
 QWP  CCD  H53  single    0.970  0.020  1.090
 QWP  CCD  H54  single    0.970  0.020  1.090
 QWP  CCD  H55  single    0.970  0.020  1.090
 QWP  CCG  H56  single    0.970  0.020  1.090
 QWP  CCH  H57  single    0.970  0.020  1.090
 QWP  CCH  H58  single    0.970  0.020  1.090
 QWP  CCJ  H59  single    0.970  0.020  1.090
 QWP  CCK  H60  single    0.970  0.020  1.090
 QWP  CCK  H61  single    0.970  0.020  1.090
 QWP  CCK  H62  single    0.970  0.020  1.090
 QWP  CCL  H63  single    0.970  0.020  1.090
 QWP  OCM  H64  single    0.850  0.020  0.980
 QWP  CCN  H65  single    0.970  0.020  1.090
 QWP  CCP  H66  single    0.970  0.020  1.090
 QWP  CCQ  H67  single    0.970  0.020  1.090
 QWP  CCQ  H68  single    0.970  0.020  1.090
 QWP  CCS  H69  single    0.970  0.020  1.090
 QWP  CCT  H70  single    0.970  0.020  1.090
 QWP  CCT  H71  single    0.970  0.020  1.090
 QWP  CCT  H72  single    0.970  0.020  1.090
 QWP  CCU  H73  single    0.970  0.020  1.090
 QWP  OCV  H74  single    0.850  0.020  0.980
 QWP  CCW  H75  single    0.970  0.020  1.090
 QWP  OCX  H76  single    0.850  0.020  0.980

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
 QWP  H2   CAA  H1   107.10  3.000
 QWP  H2   CAA  CAJ  109.13  3.000
 QWP  H1   CAA  CAJ  110.09  3.000
 QWP  H2   CAA  CAB  109.95  3.000
 QWP  H1   CAA  CAB  109.59  3.000
 QWP  CAJ  CAA  CAB  110.90  3.000
 QWP  CAE  CAB  OAD  106.37  3.000
 QWP  OAD  CAB  CAC  110.58  3.000
 QWP  CAE  CAB  CAC  111.07  3.000
 QWP  OAD  CAB  CAA  110.37  3.000
 QWP  CAC  CAB  CAA  109.87  3.000
 QWP  CAE  CAB  CAA  108.51  3.000
 QWP  H5   CAC  H4   108.33  3.000
 QWP  H5   CAC  H3   107.55  3.000
 QWP  H4   CAC  H3   107.49  3.000
 QWP  H5   CAC  CAB  111.63  3.000
 QWP  H4   CAC  CAB  111.25  3.000
 QWP  H3   CAC  CAB  110.42  3.000
 QWP  H6   OAD  CAB  108.30  3.000
 QWP  H7   CAE  CAG  107.07  3.000
 QWP  H7   CAE  OAF  111.20  3.000
 QWP  CAG  CAE  OAF  107.66  3.000
 QWP  H7   CAE  CAB  107.06  3.000
 QWP  OAF  CAE  CAB  112.38  3.000
 QWP  CAG  CAE  CAB  111.37  3.000
 QWP  H8   OAF  CAE  108.97  3.000
 QWP  H9   CAG  OAI  109.62  3.000
 QWP  H9   CAG  CAH  109.06  3.000
 QWP  OAI  CAG  CAH  107.28  3.000
 QWP  H9   CAG  CAE  109.10  3.000
 QWP  OAI  CAG  CAE  108.96  3.000
 QWP  CAH  CAG  CAE  112.78  3.000
 QWP  H12  CAH  H11  108.31  3.000
 QWP  H12  CAH  H10  107.78  3.000
 QWP  H11  CAH  H10  108.21  3.000
 QWP  H12  CAH  CAG  110.47  3.000
 QWP  H11  CAH  CAG  111.25  3.000
 QWP  H10  CAH  CAG  110.70  3.000
 QWP  CAJ  OAI  CAG  114.17  3.000
 QWP  H13  CAJ  OAK  110.89  3.000
 QWP  H13  CAJ  OAI  109.28  3.000
 QWP  OAK  CAJ  OAI  107.28  3.000
 QWP  H13  CAJ  CAA  110.18  3.000
 QWP  OAK  CAJ  CAA  109.70  3.000
 QWP  OAI  CAJ  CAA  109.45  3.000
 QWP  CAL  OAK  CAJ  116.88  3.000
 QWP  H14  CAL  CAN  107.04  3.000
 QWP  H14  CAL  CAM  109.15  3.000
 QWP  CAN  CAL  CAM  110.81  3.000
 QWP  H14  CAL  OAK  109.30  3.000
 QWP  CAM  CAL  OAK  106.52  3.000
 QWP  CAN  CAL  OAK  113.97  3.000
 QWP  H16  CAM  H15  108.20  3.000
 QWP  H16  CAM  CAS  109.26  3.000
 QWP  H15  CAM  CAS  109.35  3.000
 QWP  H16  CAM  CAL  109.86  3.000
 QWP  H15  CAM  CAL  110.02  3.000
 QWP  CAS  CAM  CAL  110.11  3.000
 QWP  H17  CAN  CAP  106.07  3.000
 QWP  H17  CAN  OAO  111.54  3.000
 QWP  CAP  CAN  OAO  109.38  3.000
 QWP  H17  CAN  CAL  109.09  3.000
 QWP  CAP  CAN  CAL  108.35  3.000
 QWP  OAO  CAN  CAL  112.18  3.000
 QWP  H18  OAO  CAN  106.93  3.000
 QWP  H19  CAP  OAR  109.31  3.000
 QWP  H19  CAP  CAQ  108.51  3.000
 QWP  OAR  CAP  CAQ  108.27  3.000
 QWP  H19  CAP  CAN  107.02  3.000
 QWP  OAR  CAP  CAN  110.22  3.000
 QWP  CAQ  CAP  CAN  113.43  3.000
 QWP  H22  CAQ  H21  108.49  3.000
 QWP  H22  CAQ  H20  107.71  3.000
 QWP  H21  CAQ  H20  108.27  3.000
 QWP  H22  CAQ  CAP  110.58  3.000
 QWP  H21  CAQ  CAP  111.83  3.000
 QWP  H20  CAQ  CAP  109.84  3.000
 QWP  CAS  OAR  CAP  113.24  3.000
 QWP  H23  CAS  OAT  110.96  3.000
 QWP  H23  CAS  OAR  108.56  3.000
 QWP  OAT  CAS  OAR  108.30  3.000
 QWP  H23  CAS  CAM  109.95  3.000
 QWP  OAT  CAS  CAM  109.25  3.000
 QWP  OAR  CAS  CAM  109.80  3.000
 QWP  CAU  OAT  CAS  118.37  3.000
 QWP  H24  CAU  CAW  108.14  3.000
 QWP  H24  CAU  CAV  109.31  3.000
 QWP  CAW  CAU  CAV  110.89  3.000
 QWP  H24  CAU  OAT  109.66  3.000
 QWP  CAV  CAU  OAT  106.78  3.000
 QWP  CAW  CAU  OAT  112.03  3.000
 QWP  H26  CAV  H25  108.14  3.000
 QWP  H26  CAV  CBB  110.04  3.000
 QWP  H25  CAV  CBB  108.92  3.000
 QWP  H26  CAV  CAU  109.79  3.000
 QWP  H25  CAV  CAU  109.86  3.000
 QWP  CBB  CAV  CAU  110.07  3.000
 QWP  H27  CAW  CAY  107.99  3.000
 QWP  H27  CAW  OAX  111.63  3.000
 QWP  CAY  CAW  OAX  106.65  3.000
 QWP  H27  CAW  CAU  107.59  3.000
 QWP  CAY  CAW  CAU  109.87  3.000
 QWP  OAX  CAW  CAU  113.01  3.000
 QWP  H28  OAX  CAW  108.56  3.000
 QWP  H29  CAY  OBA  109.52  3.000
 QWP  H29  CAY  CAZ  109.03  3.000
 QWP  OBA  CAY  CAZ  107.77  3.000
 QWP  H29  CAY  CAW  107.74  3.000
 QWP  OBA  CAY  CAW  110.15  3.000
 QWP  CAZ  CAY  CAW  112.61  3.000
 QWP  H32  CAZ  H31  108.24  3.000
 QWP  H32  CAZ  H30  108.38  3.000
 QWP  H31  CAZ  H30  107.84  3.000
 QWP  H32  CAZ  CAY  111.06  3.000
 QWP  H31  CAZ  CAY  110.73  3.000
 QWP  H30  CAZ  CAY  110.48  3.000
 QWP  CBB  OBA  CAY  112.78  3.000
 QWP  H33  CBB  OBC  111.39  3.000
 QWP  H33  CBB  OBA  108.86  3.000
 QWP  OBC  CBB  OBA  107.92  3.000
 QWP  H33  CBB  CAV  109.79  3.000
 QWP  OBC  CBB  CAV  108.74  3.000
 QWP  OBA  CBB  CAV  110.12  3.000
 QWP  CBD  OBC  CBB  116.97  3.000
 QWP  H34  CBD  CBQ  107.10  3.000
 QWP  H34  CBD  CBE  108.34  3.000
 QWP  CBQ  CBD  CBE  109.85  3.000
 QWP  H34  CBD  OBC  111.52  3.000
 QWP  CBQ  CBD  OBC  109.73  3.000
 QWP  CBE  CBD  OBC  110.23  3.000
 QWP  H35  CBE  CBG  106.89  3.000
 QWP  H35  CBE  CBF  108.90  3.000
 QWP  CBG  CBE  CBF  112.75  3.000
 QWP  H35  CBE  CBD  108.37  3.000
 QWP  CBF  CBE  CBD  107.48  3.000
 QWP  CBG  CBE  CBD  112.33  3.000
 QWP  H37  CBF  H36  106.53  3.000
 QWP  H37  CBF  CBV  108.09  3.000
 QWP  H36  CBF  CBV  109.19  3.000
 QWP  H37  CBF  CBE  111.47  3.000
 QWP  H36  CBF  CBE  109.34  3.000
 QWP  CBV  CBF  CBE  112.05  3.000
 QWP  H38  CBG  CBJ  106.59  3.000
 QWP  H38  CBG  OBH  111.38  3.000
 QWP  CBJ  CBG  OBH  113.63  3.000
 QWP  H38  CBG  CBE  107.80  3.000
 QWP  CBJ  CBG  CBE  107.69  3.000
 QWP  OBH  CBG  CBE  109.51  3.000
 QWP  CBI  OBH  CBG  114.28  3.000
 QWP  H41  CBI  H40  108.82  3.000
 QWP  H41  CBI  H39  108.53  3.000
 QWP  H40  CBI  H39  108.59  3.000
 QWP  H41  CBI  OBH  112.19  3.000
 QWP  H40  CBI  OBH  111.32  3.000
 QWP  H39  CBI  OBH  107.28  3.000
 QWP  CBL  CBJ  OBK  121.34  3.000
 QWP  OBK  CBJ  CBG  118.95  3.000
 QWP  CBL  CBJ  CBG  119.69  3.000
 QWP  H42  CBL  CBN  107.31  3.000
 QWP  H42  CBL  OBM  111.16  3.000
 QWP  CBN  CBL  OBM  112.42  3.000
 QWP  H42  CBL  CBJ  108.58  3.000
 QWP  CBN  CBL  CBJ  112.58  3.000
 QWP  OBM  CBL  CBJ  104.78  3.000
 QWP  H43  OBM  CBL  108.81  3.000
 QWP  H44  CBN  OBP  111.04  3.000
 QWP  H44  CBN  CBO  107.68  3.000
 QWP  OBP  CBN  CBO  107.72  3.000
 QWP  H44  CBN  CBL  106.65  3.000
 QWP  CBO  CBN  CBL  110.54  3.000
 QWP  OBP  CBN  CBL  113.11  3.000
 QWP  H47  CBO  H46  108.26  3.000
 QWP  H47  CBO  H45  107.97  3.000
 QWP  H46  CBO  H45  107.72  3.000
 QWP  H47  CBO  CBN  111.56  3.000
 QWP  H46  CBO  CBN  110.60  3.000
 QWP  H45  CBO  CBN  110.60  3.000
 QWP  H48  OBP  CBN  107.70  3.000
 QWP  CBS  CBQ  OBR  122.33  3.000
 QWP  CBS  CBQ  CBD  118.97  3.000
 QWP  OBR  CBQ  CBD  118.71  3.000
 QWP  CBV  CBS  CBT  120.20  3.000
 QWP  CBT  CBS  CBQ  119.33  3.000
 QWP  CBV  CBS  CBQ  120.43  3.000
 QWP  CBZ  CBT  OBU  119.46  3.000
 QWP  CBZ  CBT  CBS  120.35  3.000
 QWP  OBU  CBT  CBS  120.19  3.000
 QWP  H49  OBU  CBT  107.14  3.000
 QWP  CBW  CBV  CBS  119.72  3.000
 QWP  CBW  CBV  CBF  120.74  3.000
 QWP  CBS  CBV  CBF  119.55  3.000
 QWP  H50  CBW  CBX  118.40  3.000
 QWP  H50  CBW  CBV  120.12  3.000
 QWP  CBX  CBW  CBV  121.47  3.000
 QWP  CBZ  CBX  CBY  120.48  3.000
 QWP  CBY  CBX  CBW  119.27  3.000
 QWP  CBZ  CBX  CBW  120.25  3.000
 QWP  H51  CBY  CCE  121.93  3.000
 QWP  H51  CBY  CBX  117.91  3.000
 QWP  CCE  CBY  CBX  120.15  3.000
 QWP  CCA  CBZ  CBX  117.58  3.000
 QWP  CCA  CBZ  CBT  124.42  3.000
 QWP  CBX  CBZ  CBT  118.00  3.000
 QWP  CCC  CCA  OCB  120.37  3.000
 QWP  CCC  CCA  CBZ  121.82  3.000
 QWP  OCB  CCA  CBZ  117.82  3.000
 QWP  H52  OCB  CCA  110.76  3.000
 QWP  CCE  CCC  CCD  121.70  3.000
 QWP  CCD  CCC  CCA  119.71  3.000
 QWP  CCE  CCC  CCA  118.58  3.000
 QWP  H55  CCD  H54  106.53  3.000
 QWP  H55  CCD  H53  107.64  3.000
 QWP  H54  CCD  H53  106.55  3.000
 QWP  H55  CCD  CCC  111.84  3.000
 QWP  H54  CCD  CCC  112.10  3.000
 QWP  H53  CCD  CCC  111.83  3.000
 QWP  OCF  CCE  CCC  115.05  3.000
 QWP  OCF  CCE  CBY  123.58  3.000
 QWP  CCC  CCE  CBY  121.37  3.000
 QWP  CCG  OCF  CCE  120.42  3.000
 QWP  H56  CCG  OCI  110.19  3.000
 QWP  H56  CCG  CCH  109.93  3.000
 QWP  OCI  CCG  CCH  110.70  3.000
 QWP  H56  CCG  OCF  110.15  3.000
 QWP  CCH  CCG  OCF  108.15  3.000
 QWP  OCI  CCG  OCF  107.67  3.000
 QWP  H58  CCH  H57  108.16  3.000
 QWP  H58  CCH  CCN  109.76  3.000
 QWP  H57  CCH  CCN  109.87  3.000
 QWP  H58  CCH  CCG  109.23  3.000
 QWP  H57  CCH  CCG  110.04  3.000
 QWP  CCN  CCH  CCG  109.75  3.000
 QWP  CCJ  OCI  CCG  112.75  3.000
 QWP  H59  CCJ  CCL  107.96  3.000
 QWP  H59  CCJ  CCK  108.98  3.000
 QWP  CCL  CCJ  CCK  112.88  3.000
 QWP  H59  CCJ  OCI  109.41  3.000
 QWP  CCL  CCJ  OCI  110.05  3.000
 QWP  CCK  CCJ  OCI  107.51  3.000
 QWP  H62  CCK  H61  108.45  3.000
 QWP  H62  CCK  H60  107.78  3.000
 QWP  H61  CCK  H60  108.24  3.000
 QWP  H62  CCK  CCJ  110.48  3.000
 QWP  H61  CCK  CCJ  111.12  3.000
 QWP  H60  CCK  CCJ  110.65  3.000
 QWP  H63  CCL  CCN  107.78  3.000
 QWP  H63  CCL  OCM  111.74  3.000
 QWP  CCN  CCL  OCM  113.08  3.000
 QWP  H63  CCL  CCJ  107.99  3.000
 QWP  CCN  CCL  CCJ  109.55  3.000
 QWP  OCM  CCL  CCJ  106.58  3.000
 QWP  H64  OCM  CCL  108.33  3.000
 QWP  H65  CCN  OCO  109.61  3.000
 QWP  H65  CCN  CCL  108.15  3.000
 QWP  OCO  CCN  CCL  112.91  3.000
 QWP  H65  CCN  CCH  109.44  3.000
 QWP  OCO  CCN  CCH  106.24  3.000
 QWP  CCL  CCN  CCH  110.46  3.000
 QWP  CCP  OCO  CCN  118.46  3.000
 QWP  H66  CCP  OCR  108.81  3.000
 QWP  H66  CCP  CCQ  109.88  3.000
 QWP  OCR  CCP  CCQ  109.91  3.000
 QWP  H66  CCP  OCO  110.97  3.000
 QWP  CCQ  CCP  OCO  109.33  3.000
 QWP  OCR  CCP  OCO  107.91  3.000
 QWP  H68  CCQ  H67  108.00  3.000
 QWP  H68  CCQ  CCW  110.05  3.000
 QWP  H67  CCQ  CCW  110.15  3.000
 QWP  H68  CCQ  CCP  109.28  3.000
 QWP  H67  CCQ  CCP  109.32  3.000
 QWP  CCW  CCQ  CCP  110.01  3.000
 QWP  CCS  OCR  CCP  113.83  3.000
 QWP  H69  CCS  CCU  108.40  3.000
 QWP  H69  CCS  CCT  109.23  3.000
 QWP  CCU  CCS  CCT  113.14  3.000
 QWP  H69  CCS  OCR  109.48  3.000
 QWP  CCU  CCS  OCR  108.83  3.000
 QWP  CCT  CCS  OCR  107.71  3.000
 QWP  H72  CCT  H71  108.45  3.000
 QWP  H72  CCT  H70  107.22  3.000
 QWP  H71  CCT  H70  108.29  3.000
 QWP  H72  CCT  CCS  110.90  3.000
 QWP  H71  CCT  CCS  111.28  3.000
 QWP  H70  CCT  CCS  110.56  3.000
 QWP  H73  CCU  CCW  108.50  3.000
 QWP  H73  CCU  OCV  111.26  3.000
 QWP  CCW  CCU  OCV  107.42  3.000
 QWP  H73  CCU  CCS  108.31  3.000
 QWP  OCV  CCU  CCS  111.53  3.000
 QWP  CCW  CCU  CCS  109.78  3.000
 QWP  H74  OCV  CCU  109.33  3.000
 QWP  H75  CCW  OCX  110.63  3.000
 QWP  H75  CCW  CCU  107.37  3.000
 QWP  OCX  CCW  CCU  112.06  3.000
 QWP  H75  CCW  CCQ  108.36  3.000
 QWP  OCX  CCW  CCQ  108.45  3.000
 QWP  CCU  CCW  CCQ  109.92  3.000
 QWP  H76  OCX  CCW  107.78  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
 QWP  CONST_01  CBX  CBW  CBV  CBS     0.00   0.0  0
 QWP  CONST_02  CBX  CBZ  CBT  CBS     0.00   0.0  0
 QWP  CONST_03  CCA  CBZ  CBT  CBS   180.00   0.0  0
 QWP  CONST_04  CBW  CBV  CBS  CBT     0.00   0.0  0
 QWP  CONST_05  CBW  CBX  CBZ  CBT     0.00   0.0  0
 QWP  CONST_06  CBY  CBX  CBZ  CBT   180.00   0.0  0
 QWP  CONST_07  CCC  CCA  CBZ  CBT   180.00   0.0  0
 QWP  CONST_08  CBZ  CBT  CBS  CBV     0.00   0.0  0
 QWP  CONST_09  CBZ  CBX  CBW  CBV     0.00   0.0  0
 QWP  CONST_10  CBY  CBX  CBW  CBV   180.00   0.0  0
 QWP  CONST_11  CCA  CBZ  CBX  CBW   180.00   0.0  0
 QWP  CONST_12  CCE  CBY  CBX  CBW   180.00   0.0  0
 QWP  CONST_13  CCC  CCA  CBZ  CBX     0.00   0.0  0
 QWP  CONST_14  CCC  CCE  CBY  CBX     0.00   0.0  0
 QWP  CONST_15  CCA  CBZ  CBX  CBY     0.00   0.0  0
 QWP  CONST_16  CCA  CCC  CCE  CBY     0.00   0.0  0
 QWP  CONST_17  CCE  CBY  CBX  CBZ     0.00   0.0  0
 QWP  CONST_18  CCE  CCC  CCA  CBZ     0.00   0.0  0
 QWP  CONST_19  OBU  CBT  CBS  CBQ     0.00   0.0  0
 QWP  CONST_20  OCB  CCA  CBZ  CBT     0.00   0.0  0
 QWP  CONST_21  CBV  CBS  CBT  OBU   180.00   0.0  0
 QWP  CONST_22  CBX  CBZ  CBT  OBU   180.00   0.0  0
 QWP  CONST_23  CCA  CBZ  CBT  OBU     0.00   0.0  0
 QWP  CONST_24  OCB  CCA  CBZ  CBX   180.00   0.0  0
 QWP  CONST_25  OCF  CCE  CBY  CBX   180.00   0.0  0
 QWP  CONST_26  CCD  CCC  CCE  CBY   180.00   0.0  0
 QWP  CONST_27  CCD  CCC  CCA  CBZ   180.00   0.0  0
 QWP  CONST_28  OCF  CCE  CCC  CCA   180.00   0.0  0
 QWP  CONST_29  CCE  CCC  CCA  OCB   180.00   0.0  0
 QWP  CONST_30  H50  CBW  CBV  CBF     0.00   0.0  0
 QWP  CONST_31  H51  CBY  CBX  CBW     0.00   0.0  0
 QWP  Var_01    CBV  CBS  CBQ  CBD     4.55  30.0  1
 QWP  Var_02    CBS  CBV  CBF  CBE    30.44  30.0  1
 QWP  Var_03    H53  CCD  CCC  CCA    61.40  30.0  2
 QWP  Var_04    H39  CBI  OBH  CBG  -177.35  30.0  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
 QWP  chir_01  CAB  CAA  CAE  OAD  negativ
 QWP  chir_02  CAE  OAF  CAB  CAG  negativ
 QWP  chir_03  CAG  OAI  CAE  CAH  negativ
 QWP  chir_04  CAJ  OAI  OAK  CAA  negativ
 QWP  chir_05  CAL  OAK  CAM  CAN  positiv
 QWP  chir_06  CAN  OAO  CAL  CAP  positiv
 QWP  chir_07  CAP  OAR  CAN  CAQ  negativ
 QWP  chir_08  CAS  OAT  OAR  CAM  positiv
 QWP  chir_09  CAU  OAT  CAV  CAW  positiv
 QWP  chir_10  CAW  OAX  CAY  CAU  positiv
 QWP  chir_11  CAY  OBA  CAW  CAZ  negativ
 QWP  chir_12  CBB  OBC  OBA  CAV  positiv
 QWP  chir_13  CBD  OBC  CBE  CBQ  negativ
 QWP  chir_14  CBE  CBG  CBD  CBF  negativ
 QWP  chir_15  CBG  OBH  CBJ  CBE  positiv
 QWP  chir_16  CBL  OBM  CBJ  CBN  positiv
 QWP  chir_17  CBN  OBP  CBL  CBO  negativ
 QWP  chir_18  CCG  OCI  OCF  CCH  negativ
 QWP  chir_19  CCJ  OCI  CCK  CCL  positiv
 QWP  chir_20  CCL  OCM  CCJ  CCN  positiv
 QWP  chir_21  CCN  OCO  CCH  CCL  positiv
 QWP  chir_22  CCP  OCR  OCO  CCQ  negativ
 QWP  chir_23  CCS  OCR  CCT  CCU  positiv
 QWP  chir_24  CCU  OCV  CCS  CCW  positiv
 QWP  chir_25  CCW  OCX  CCU  CCQ  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
 QWP  plan-1  CBG  0.020
 QWP  plan-1  CBJ  0.020
 QWP  plan-1  OBK  0.020
 QWP  plan-1  CBL  0.020
 QWP  plan-2  CBF  0.020
 QWP  plan-2  CBQ  0.020
 QWP  plan-2  CBS  0.020
 QWP  plan-2  CBT  0.020
 QWP  plan-2  OBU  0.020
 QWP  plan-2  CBV  0.020
 QWP  plan-2  CBW  0.020
 QWP  plan-2  CBX  0.020
 QWP  plan-2  CBY  0.020
 QWP  plan-2  CBZ  0.020
 QWP  plan-2  CCA  0.020
 QWP  plan-2  OCB  0.020
 QWP  plan-2  CCC  0.020
 QWP  plan-2  CCD  0.020
 QWP  plan-2  CCE  0.020
 QWP  plan-2  OCF  0.020
 QWP  plan-2  H50  0.020
 QWP  plan-2  H51  0.020
 QWP  plan-3  CBD  0.020
 QWP  plan-3  CBQ  0.020
 QWP  plan-3  OBR  0.020
 QWP  plan-3  CBS  0.020

