# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug 13 12:45:39 2021
#   Inital geometry file: a 276 line input string
#   Ligand name: (2R)-3-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
#
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
 DR9  DR9  '(2R)-3-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate'  ligand  126  51  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DR9
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
 DR9  CBX   C  CH3   0  -0.661  88.1196  16.4442  14.5908
 DR9  CBV   C  CH2   0  -0.422  86.6493  16.3037  14.9597
 DR9  CBS   C  CH2   0  -0.404  85.7945  17.4480  14.4295
 DR9  CBH   C  CH2   0  -0.423  84.3227  17.3249  14.8014
 DR9  CAQ   C  CH2   0  -0.417  83.4637  18.4462  14.2320
 DR9  CAP   C  CH2   0  -0.431  81.9910  18.3274  14.6014
 DR9  CAO   C  CH2   0  -0.423  81.1329  19.4158  13.9724
 DR9  CAN   C  CH2   0  -0.498  79.6430  19.2556  14.2801
 DR9  CAM   C  C1    0  -0.213  78.8517  20.4373  13.8190
 DR9  CAL   C  C1    0  -0.206  77.8397  20.4710  12.9541
 DR9  CAK   C  CH2   0  -0.497  77.1861  19.3345  12.2310
 DR9  CAJ   C  CH2   0  -0.423  75.6645  19.4010  12.3546
 DR9  CAI   C  CH2   0  -0.419  74.9302  18.3502  11.5335
 DR9  CAH   C  CH2   0  -0.428  73.4167  18.4853  11.6469
 DR9  CAG   C  CH2   0  -0.424  72.6413  17.4823  10.8026
 DR9  CAF   C  CH2   0  -0.440  71.1342  17.6699  10.9316
 DR9  CAE   C  CH2   0  -0.554  70.3087  16.5960  10.2157
 DR9  CAD   C  C     0   0.573  70.5036  16.6195   8.7252
 DR9  OAA   O  O     0  -0.445  71.1310  15.8061   8.0961
 DR9  OAC   O  O2    0  -0.457  69.8899  17.6714   8.1798
 DR9  CAB   C  CH2   0  -0.184  70.0160  17.9258   6.7844
 DR9  CBE   C  CH1   0  -0.037  70.6223  19.3012   6.5903
 DR9  CBK   C  CH2   0  -0.230  70.6856  19.6834   5.1225
 DR9  OBL   O  O2    0  -0.594  71.4936  18.7575   4.3991
 DR9  PBM   P  P     0   1.491  73.0438  19.0125   4.1219
 DR9  OBU   O  O     0  -0.691  73.6693  20.1798   4.7728
 DR9  OBF   O  OH1   0  -0.735  73.5785  17.5641   4.5367
 DR9  OBN   O  O2    0  -0.571  73.2134  19.1094   2.5429
 DR9  CBO   C  CH2   0  -0.211  72.5278  18.2613   1.6179
 DR9  CBP   C  CH1   0   0.013  71.6544  19.0609   0.6738
 DR9  OBG   O  OH1   0  -0.668  72.4901  19.9060  -0.0803
 DR9  CBQ   C  CH2   0  -0.194  70.5068  19.8063   1.3399
 DR9  OBR   O  OH1   0  -0.656  70.9826  20.8592   2.1433
 DR9  OBD   O  O2    0  -0.466  71.9275  19.2478   7.1595
 DR9  CBC   C  C     0   0.628  72.5371  20.3868   7.4959
 DR9  OBJ   O  O     0  -0.451  72.0247  21.4706   7.3811
 DR9  CBB   C  CH2   0  -0.586  73.8907  20.1248   8.0880
 DR9  CBA   C  CH2   0  -0.409  74.8513  21.2997   7.9914
 DR9  CAZ   C  CH2   0  -0.435  76.1625  20.9907   8.7004
 DR9  CAY   C  CH2   0  -0.417  77.1837  22.1188   8.6249
 DR9  CAX   C  CH2   0  -0.438  78.4296  21.8669   9.4704
 DR9  CAW   C  CH2   0  -0.420  79.2808  20.6916   9.0050
 DR9  CAV   C  CH2   0  -0.495  80.4697  20.4205   9.9318
 DR9  CAU   C  C1    0  -0.228  81.3939  19.3928   9.3550
 DR9  CAT   C  C1    0  -0.200  81.4320  18.0889   9.6254
 DR9  CAS   C  CH2   0  -0.483  80.5982  17.3209  10.6038
 DR9  CAR   C  CH2   0  -0.435  81.4355  16.3326  11.4144
 DR9  CBI   C  CH2   0  -0.439  80.5936  15.4660  12.3422
 DR9  CBT   C  CH2   0  -0.435  81.3782  14.5138  13.2435
 DR9  CBW   C  CH2   0  -0.435  82.2436  13.4745  12.5188
 DR9  CBY   C  CH3   0  -0.672  83.6791  13.9162  12.2511
 DR9  HBX1  H  HCH3  0   0.215  88.5414  17.3665  14.9952
 DR9  HBX2  H  HCH3  0   0.225  88.7128  15.6135  14.9752
 DR9  HBX3  H  HCH3  0   0.215  88.2519  16.4705  13.5074
 DR9  HBV1  H  HCH2  0   0.210  86.5457  16.2477  16.0478
 DR9  HBV2  H  HCH2  0   0.210  86.2637  15.3558  14.5705
 DR9  HBS1  H  HCH2  0   0.205  85.8897  17.4943  13.3387
 DR9  HBS2  H  HCH2  0   0.207  86.1870  18.3987  14.8075
 DR9  HBH1  H  HCH2  0   0.207  84.2207  17.3030  15.8919
 DR9  HBH2  H  HCH2  0   0.214  83.9411  16.3619  14.4428
 DR9  HAQ1  H  HCH2  0   0.205  83.5606  18.4553  13.1402
 DR9  HAQ2  H  HCH2  0   0.213  83.8486  19.4126  14.5763
 DR9  HAP1  H  HCH2  0   0.215  81.8796  18.3604  15.6907
 DR9  HAP2  H  HCH2  0   0.221  81.6163  17.3463  14.2897
 DR9  HAO1  H  HCH2  0   0.221  81.2790  19.4162  12.8868
 DR9  HAO2  H  HCH2  0   0.218  81.4752  20.3942  14.3261
 DR9  HAN1  H  HCH2  0   0.229  79.5222  19.1442  15.3640
 DR9  HAN2  H  HCH2  0   0.232  79.2767  18.3282  13.8324
 DR9  HAM   H  H     0   0.227  79.1748  21.3874  14.2384
 DR9  HAL   H  H     0   0.224  77.4124  21.4470  12.7336
 DR9  HAK1  H  HCH2  0   0.232  77.5519  18.3678  12.5847
 DR9  HAK2  H  HCH2  0   0.230  77.4535  19.3900  11.1674
 DR9  HAJ1  H  HCH2  0   0.212  75.3289  20.3955  12.0376
 DR9  HAJ2  H  HCH2  0   0.226  75.3817  19.3089  13.4082
 DR9  HAI1  H  HCH2  0   0.219  75.2373  17.3482  11.8506
 DR9  HAI2  H  HCH2  0   0.207  75.2290  18.4405  10.4821
 DR9  HAH1  H  HCH2  0   0.208  73.1242  19.5021  11.3589
 DR9  HAH2  H  HCH2  0   0.223  73.1212  18.3771  12.6960
 DR9  HAG1  H  HCH2  0   0.221  72.9112  16.4651  11.1043
 DR9  HAG2  H  HCH2  0   0.217  72.9466  17.5790   9.7546
 DR9  HAF1  H  HCH2  0   0.230  70.8498  18.6605  10.5664
 DR9  HAF2  H  HCH2  0   0.239  70.8582  17.6440  11.9889
 DR9  HAE1  H  HCH2  0   0.273  69.2500  16.7454  10.4399
 DR9  HAE2  H  HCH2  0   0.258  70.5898  15.6082  10.5824
 DR9  HAB1  H  HCH2  0   0.259  69.0132  17.9155   6.3546
 DR9  HAB2  H  HCH2  0   0.256  70.6110  17.1554   6.2960
 DR9  HBE   H  HCH1  0   0.272  70.0057  20.0485   7.0999
 DR9  HBK1  H  HCH2  0   0.268  71.0458  20.7048   5.0057
 DR9  HBK2  H  HCH2  0   0.269  69.6834  19.6363   4.6949
 DR9  HBF   H  HOH1  0   0.497  74.5277  17.4415   4.3993
 DR9  HBO1  H  HCH2  0   0.240  71.9092  17.5155   2.1210
 DR9  HBO2  H  HCH2  0   0.257  73.2861  17.7221   1.0465
 DR9  HBP   H  HCH1  0   0.220  71.1729  18.3020   0.0368
 DR9  HBG   H  HOH1  0   0.453  71.9477  20.3897  -0.7110
 DR9  HBQ1  H  HCH2  0   0.201  69.9147  19.0799   1.9119
 DR9  HBQ2  H  HCH2  0   0.216  69.8480  20.1853   0.5460
 DR9  HBR   H  HOH1  0   0.457  70.2214  21.3589   2.4510
 DR9  HBB1  H  HCH2  0   0.263  74.3223  19.2323   7.6321
 DR9  HBB2  H  HCH2  0   0.269  73.7255  19.8730   9.1422
 DR9  HBA1  H  HCH2  0   0.222  74.3985  22.1911   8.4322
 DR9  HBA2  H  HCH2  0   0.230  75.0375  21.5282   6.9388
 DR9  HAZ1  H  HCH2  0   0.217  76.5873  20.0722   8.2848
 DR9  HAZ2  H  HCH2  0   0.216  75.9519  20.7723   9.7537
 DR9  HAY1  H  HCH2  0   0.218  76.7126  23.0474   8.9624
 DR9  HAY2  H  HCH2  0   0.210  77.4719  22.2869   7.5817
 DR9  HAX1  H  HCH2  0   0.219  78.1260  21.7031  10.5096
 DR9  HAX2  H  HCH2  0   0.222  79.0498  22.7687   9.4779
 DR9  HAW1  H  HCH2  0   0.218  79.6420  20.8854   7.9890
 DR9  HAW2  H  HCH2  0   0.220  78.6789  19.7799   8.9462
 DR9  HAV1  H  HCH2  0   0.236  80.0920  20.1221  10.9135
 DR9  HAV2  H  HCH2  0   0.224  81.0216  21.3532  10.0858
 DR9  HAU   H  H     0   0.227  82.0697  19.7619   8.5878
 DR9  HAT   H  H     0   0.224  82.1444  17.4849   9.0680
 DR9  HAS1  H  HCH2  0   0.231  79.8344  16.7576  10.0532
 DR9  HAS2  H  HCH2  0   0.228  80.0516  17.9892  11.2754
 DR9  HAR1  H  HCH2  0   0.223  82.1876  16.8791  11.9951
 DR9  HAR2  H  HCH2  0   0.223  81.9915  15.6982  10.7183
 DR9  HBI1  H  HCH2  0   0.218  79.8847  14.8861  11.7404
 DR9  HBI2  H  HCH2  0   0.216  79.9842  16.1189  12.9772
 DR9  HBT1  H  HCH2  0   0.227  80.6562  13.9940  13.8788
 DR9  HBT2  H  HCH2  0   0.217  82.0099  15.0918  13.9281
 DR9  HBW1  H  HCH2  0   0.215  81.7621  13.1896  11.5777
 DR9  HBW2  H  HCH2  0   0.223  82.2783  12.5625  13.1200
 DR9  HBY1  H  HCH3  0   0.217  84.1837  14.1801  13.1833
 DR9  HBY2  H  HCH3  0   0.225  84.2560  13.1173  11.7829
 DR9  HBY3  H  HCH3  0   0.223  83.7324  14.7858  11.5968

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
 DR9  CBX  CBV   single  1.522  0.020  1.522
 DR9  CBX  HBX1  single  0.970  0.020  1.090
 DR9  CBX  HBX2  single  0.970  0.020  1.090
 DR9  CBX  HBX3  single  0.970  0.020  1.090
 DR9  CBV  CBS   single  1.524  0.020  1.524
 DR9  CBV  HBV1  single  0.970  0.020  1.090
 DR9  CBV  HBV2  single  0.970  0.020  1.090
 DR9  CBS  CBH   single  1.523  0.020  1.523
 DR9  CBS  HBS1  single  0.970  0.020  1.090
 DR9  CBS  HBS2  single  0.970  0.020  1.090
 DR9  CBH  CAQ   single  1.523  0.020  1.523
 DR9  CBH  HBH1  single  0.970  0.020  1.090
 DR9  CBH  HBH2  single  0.970  0.020  1.090
 DR9  CAQ  CAP   single  1.523  0.020  1.523
 DR9  CAQ  HAQ1  single  0.970  0.020  1.090
 DR9  CAQ  HAQ2  single  0.970  0.020  1.090
 DR9  CAP  CAO   single  1.522  0.020  1.522
 DR9  CAP  HAP1  single  0.970  0.020  1.090
 DR9  CAP  HAP2  single  0.970  0.020  1.090
 DR9  CAO  CAN   single  1.530  0.020  1.530
 DR9  CAO  HAO1  single  0.970  0.020  1.090
 DR9  CAO  HAO2  single  0.970  0.020  1.090
 DR9  CAN  CAM   single  1.495  0.020  1.495
 DR9  CAN  HAN1  single  0.970  0.020  1.090
 DR9  CAN  HAN2  single  0.970  0.020  1.090
 DR9  CAM  CAL   double  1.332  0.020  1.332
 DR9  CAM  HAM   single  0.930  0.020  1.080
 DR9  CAL  CAK   single  1.497  0.020  1.497
 DR9  CAL  HAL   single  0.930  0.020  1.080
 DR9  CAK  CAJ   single  1.528  0.020  1.528
 DR9  CAK  HAK1  single  0.970  0.020  1.090
 DR9  CAK  HAK2  single  0.970  0.020  1.090
 DR9  CAJ  CAI   single  1.522  0.020  1.522
 DR9  CAJ  HAJ1  single  0.970  0.020  1.090
 DR9  CAJ  HAJ2  single  0.970  0.020  1.090
 DR9  CAI  CAH   single  1.524  0.020  1.524
 DR9  CAI  HAI1  single  0.970  0.020  1.090
 DR9  CAI  HAI2  single  0.970  0.020  1.090
 DR9  CAH  CAG   single  1.523  0.020  1.523
 DR9  CAH  HAH1  single  0.970  0.020  1.090
 DR9  CAH  HAH2  single  0.970  0.020  1.090
 DR9  CAG  CAF   single  1.524  0.020  1.524
 DR9  CAG  HAG1  single  0.970  0.020  1.090
 DR9  CAG  HAG2  single  0.970  0.020  1.090
 DR9  CAF  CAE   single  1.532  0.020  1.532
 DR9  CAF  HAF1  single  0.970  0.020  1.090
 DR9  CAF  HAF2  single  0.970  0.020  1.090
 DR9  CAE  CAD   single  1.503  0.020  1.503
 DR9  CAE  HAE1  single  0.970  0.020  1.090
 DR9  CAE  HAE2  single  0.970  0.020  1.090
 DR9  CAD  OAA   double  1.205  0.020  1.205
 DR9  CAD  OAC   single  1.334  0.020  1.334
 DR9  OAC  CAB   single  1.424  0.020  1.424
 DR9  CAB  CBE   single  1.516  0.020  1.516
 DR9  CAB  HAB1  single  0.970  0.020  1.090
 DR9  CAB  HAB2  single  0.970  0.020  1.090
 DR9  CBE  CBK   single  1.518  0.020  1.518
 DR9  CBE  OBD   single  1.425  0.020  1.425
 DR9  CBE  HBE   single  0.970  0.020  1.090
 DR9  CBK  OBL   single  1.426  0.020  1.426
 DR9  CBK  HBK1  single  0.970  0.020  1.090
 DR9  CBK  HBK2  single  0.970  0.020  1.090
 DR9  OBL  PBM   single  1.595  0.020  1.595
 DR9  PBM  OBU   double  1.476  0.020  1.476
 DR9  PBM  OBF   single  1.599  0.020  1.599
 DR9  PBM  OBN   single  1.591  0.020  1.591
 DR9  OBF  HBF   single  0.850  0.020  0.980
 DR9  OBN  CBO   single  1.430  0.020  1.430
 DR9  CBO  CBP   single  1.514  0.020  1.514
 DR9  CBO  HBO1  single  0.970  0.020  1.090
 DR9  CBO  HBO2  single  0.970  0.020  1.090
 DR9  CBP  OBG   single  1.408  0.020  1.408
 DR9  CBP  CBQ   single  1.522  0.020  1.522
 DR9  CBP  HBP   single  0.970  0.020  1.090
 DR9  OBG  HBG   single  0.850  0.020  0.980
 DR9  CBQ  OBR   single  1.407  0.020  1.407
 DR9  CBQ  HBQ1  single  0.970  0.020  1.090
 DR9  CBQ  HBQ2  single  0.970  0.020  1.090
 DR9  OBR  HBR   single  0.850  0.020  0.980
 DR9  OBD  CBC   single  1.335  0.020  1.335
 DR9  CBC  OBJ   double  1.204  0.020  1.204
 DR9  CBC  CBB   single  1.501  0.020  1.501
 DR9  CBB  CBA   single  1.521  0.020  1.521
 DR9  CBB  HBB1  single  0.970  0.020  1.090
 DR9  CBB  HBB2  single  0.970  0.020  1.090
 DR9  CBA  CAZ   single  1.522  0.020  1.522
 DR9  CBA  HBA1  single  0.970  0.020  1.090
 DR9  CBA  HBA2  single  0.970  0.020  1.090
 DR9  CAZ  CAY   single  1.524  0.020  1.524
 DR9  CAZ  HAZ1  single  0.970  0.020  1.090
 DR9  CAZ  HAZ2  single  0.970  0.020  1.090
 DR9  CAY  CAX   single  1.527  0.020  1.527
 DR9  CAY  HAY1  single  0.970  0.020  1.090
 DR9  CAY  HAY2  single  0.970  0.020  1.090
 DR9  CAX  CAW   single  1.524  0.020  1.524
 DR9  CAX  HAX1  single  0.970  0.020  1.090
 DR9  CAX  HAX2  single  0.970  0.020  1.090
 DR9  CAW  CAV   single  1.532  0.020  1.532
 DR9  CAW  HAW1  single  0.970  0.020  1.090
 DR9  CAW  HAW2  single  0.970  0.020  1.090
 DR9  CAV  CAU   single  1.498  0.020  1.498
 DR9  CAV  HAV1  single  0.970  0.020  1.090
 DR9  CAV  HAV2  single  0.970  0.020  1.090
 DR9  CAU  CAT   double  1.332  0.020  1.332
 DR9  CAU  HAU   single  0.930  0.020  1.080
 DR9  CAT  CAS   single  1.498  0.020  1.498
 DR9  CAT  HAT   single  0.930  0.020  1.080
 DR9  CAS  CAR   single  1.528  0.020  1.528
 DR9  CAS  HAS1  single  0.970  0.020  1.090
 DR9  CAS  HAS2  single  0.970  0.020  1.090
 DR9  CAR  CBI   single  1.523  0.020  1.523
 DR9  CAR  HAR1  single  0.970  0.020  1.090
 DR9  CAR  HAR2  single  0.970  0.020  1.090
 DR9  CBI  CBT   single  1.528  0.020  1.528
 DR9  CBI  HBI1  single  0.970  0.020  1.090
 DR9  CBI  HBI2  single  0.970  0.020  1.090
 DR9  CBT  CBW   single  1.534  0.020  1.534
 DR9  CBT  HBT1  single  0.970  0.020  1.090
 DR9  CBT  HBT2  single  0.970  0.020  1.090
 DR9  CBW  CBY   single  1.526  0.020  1.526
 DR9  CBW  HBW1  single  0.970  0.020  1.090
 DR9  CBW  HBW2  single  0.970  0.020  1.090
 DR9  CBY  HBY1  single  0.970  0.020  1.090
 DR9  CBY  HBY2  single  0.970  0.020  1.090
 DR9  CBY  HBY3  single  0.970  0.020  1.090

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
 DR9  HBX3  CBX  HBX2  107.59  3.000
 DR9  HBX3  CBX  HBX1  107.49  3.000
 DR9  HBX2  CBX  HBX1  107.62  3.000
 DR9  HBX3  CBX  CBV   111.08  3.000
 DR9  HBX2  CBX  CBV   111.68  3.000
 DR9  HBX1  CBX  CBV   111.18  3.000
 DR9  HBV2  CBV  HBV1  106.00  3.000
 DR9  HBV2  CBV  CBS   109.21  3.000
 DR9  HBV1  CBV  CBS   109.35  3.000
 DR9  HBV2  CBV  CBX   109.51  3.000
 DR9  HBV1  CBV  CBX   109.70  3.000
 DR9  CBS   CBV  CBX   112.84  3.000
 DR9  HBS2  CBS  HBS1  105.99  3.000
 DR9  HBS2  CBS  CBH   109.40  3.000
 DR9  HBS1  CBS  CBH   109.30  3.000
 DR9  HBS2  CBS  CBV   109.30  3.000
 DR9  HBS1  CBS  CBV   109.23  3.000
 DR9  CBH   CBS  CBV   113.36  3.000
 DR9  HBH2  CBH  HBH1  106.00  3.000
 DR9  HBH2  CBH  CAQ   109.16  3.000
 DR9  HBH1  CBH  CAQ   109.53  3.000
 DR9  HBH2  CBH  CBS   109.12  3.000
 DR9  HBH1  CBH  CBS   109.55  3.000
 DR9  CAQ   CBH  CBS   113.22  3.000
 DR9  HAQ2  CAQ  HAQ1  105.94  3.000
 DR9  HAQ2  CAQ  CAP   109.41  3.000
 DR9  HAQ1  CAQ  CAP   109.13  3.000
 DR9  HAQ2  CAQ  CBH   109.50  3.000
 DR9  HAQ1  CAQ  CBH   109.19  3.000
 DR9  CAP   CAQ  CBH   113.41  3.000
 DR9  HAP2  CAP  HAP1  105.97  3.000
 DR9  HAP2  CAP  CAO   109.27  3.000
 DR9  HAP1  CAP  CAO   109.40  3.000
 DR9  HAP2  CAP  CAQ   109.37  3.000
 DR9  HAP1  CAP  CAQ   109.70  3.000
 DR9  CAO   CAP  CAQ   112.90  3.000
 DR9  HAO2  CAO  HAO1  106.14  3.000
 DR9  HAO2  CAO  CAN   109.45  3.000
 DR9  HAO1  CAO  CAN   109.22  3.000
 DR9  HAO2  CAO  CAP   109.22  3.000
 DR9  HAO1  CAO  CAP   109.55  3.000
 DR9  CAN   CAO  CAP   113.02  3.000
 DR9  HAN2  CAN  HAN1  106.38  3.000
 DR9  HAN2  CAN  CAM   111.52  3.000
 DR9  HAN1  CAN  CAM   109.08  3.000
 DR9  HAN2  CAN  CAO   109.45  3.000
 DR9  HAN1  CAN  CAO   108.47  3.000
 DR9  CAM   CAN  CAO   111.75  3.000
 DR9  HAM   CAM  CAL   117.02  3.000
 DR9  HAM   CAM  CAN   114.47  3.000
 DR9  CAL   CAM  CAN   128.50  3.000
 DR9  HAL   CAL  CAK   114.30  3.000
 DR9  HAL   CAL  CAM   116.92  3.000
 DR9  CAK   CAL  CAM   128.77  3.000
 DR9  HAK2  CAK  HAK1  106.07  3.000
 DR9  HAK2  CAK  CAJ   108.58  3.000
 DR9  HAK1  CAK  CAJ   110.23  3.000
 DR9  HAK2  CAK  CAL   108.85  3.000
 DR9  HAK1  CAK  CAL   111.66  3.000
 DR9  CAJ   CAK  CAL   111.26  3.000
 DR9  HAJ2  CAJ  HAJ1  105.99  3.000
 DR9  HAJ2  CAJ  CAI   109.66  3.000
 DR9  HAJ1  CAJ  CAI   108.81  3.000
 DR9  HAJ2  CAJ  CAK   109.36  3.000
 DR9  HAJ1  CAJ  CAK   108.72  3.000
 DR9  CAI   CAJ  CAK   113.99  3.000
 DR9  HAI2  CAI  HAI1  106.06  3.000
 DR9  HAI2  CAI  CAH   109.55  3.000
 DR9  HAI1  CAI  CAH   109.77  3.000
 DR9  HAI2  CAI  CAJ   109.20  3.000
 DR9  HAI1  CAI  CAJ   109.89  3.000
 DR9  CAH   CAI  CAJ   112.19  3.000
 DR9  HAH2  CAH  HAH1  105.74  3.000
 DR9  HAH2  CAH  CAG   109.18  3.000
 DR9  HAH1  CAH  CAG   109.22  3.000
 DR9  HAH2  CAH  CAI   109.30  3.000
 DR9  HAH1  CAH  CAI   109.12  3.000
 DR9  CAG   CAH  CAI   113.95  3.000
 DR9  HAG2  CAG  HAG1  106.07  3.000
 DR9  HAG2  CAG  CAF   110.22  3.000
 DR9  HAG1  CAG  CAF   109.57  3.000
 DR9  HAG2  CAG  CAH   109.28  3.000
 DR9  HAG1  CAG  CAH   109.48  3.000
 DR9  CAF   CAG  CAH   112.05  3.000
 DR9  HAF2  CAF  HAF1  106.19  3.000
 DR9  HAF2  CAF  CAE   107.42  3.000
 DR9  HAF1  CAF  CAE   109.81  3.000
 DR9  HAF2  CAF  CAG   109.18  3.000
 DR9  HAF1  CAF  CAG   109.90  3.000
 DR9  CAE   CAF  CAG   114.01  3.000
 DR9  HAE2  CAE  HAE1  107.74  3.000
 DR9  HAE2  CAE  CAD   108.31  3.000
 DR9  HAE1  CAE  CAD   109.08  3.000
 DR9  HAE2  CAE  CAF   109.81  3.000
 DR9  HAE1  CAE  CAF   109.29  3.000
 DR9  CAD   CAE  CAF   112.48  3.000
 DR9  OAC   CAD  OAA   123.94  3.000
 DR9  OAC   CAD  CAE   110.98  3.000
 DR9  OAA   CAD  CAE   125.08  3.000
 DR9  CAB   OAC  CAD   120.04  3.000
 DR9  HAB2  CAB  HAB1  108.59  3.000
 DR9  HAB2  CAB  CBE   111.47  3.000
 DR9  HAB1  CAB  CBE   109.02  3.000
 DR9  HAB2  CAB  OAC   111.19  3.000
 DR9  HAB1  CAB  OAC   107.63  3.000
 DR9  CBE   CAB  OAC   108.85  3.000
 DR9  HBE   CBE  OBD   110.83  3.000
 DR9  HBE   CBE  CBK   107.56  3.000
 DR9  OBD   CBE  CBK   110.94  3.000
 DR9  HBE   CBE  CAB   109.55  3.000
 DR9  OBD   CBE  CAB   106.34  3.000
 DR9  CBK   CBE  CAB   111.65  3.000
 DR9  HBK2  CBK  HBK1  107.59  3.000
 DR9  HBK2  CBK  OBL   107.09  3.000
 DR9  HBK1  CBK  OBL   111.54  3.000
 DR9  HBK2  CBK  CBE   109.27  3.000
 DR9  HBK1  CBK  CBE   110.70  3.000
 DR9  OBL   CBK  CBE   110.53  3.000
 DR9  PBM   OBL  CBK   122.34  3.000
 DR9  OBN   PBM  OBF   106.08  3.000
 DR9  OBN   PBM  OBU   110.14  3.000
 DR9  OBF   PBM  OBU   117.42  3.000
 DR9  OBN   PBM  OBL   106.60  3.000
 DR9  OBF   PBM  OBL    97.77  3.000
 DR9  OBU   PBM  OBL   117.50  3.000
 DR9  HBF   OBF  PBM   113.97  3.000
 DR9  CBO   OBN  PBM   123.69  3.000
 DR9  HBO2  CBO  HBO1  107.30  3.000
 DR9  HBO2  CBO  CBP   109.57  3.000
 DR9  HBO1  CBO  CBP   108.73  3.000
 DR9  HBO2  CBO  OBN   107.36  3.000
 DR9  HBO1  CBO  OBN   112.25  3.000
 DR9  CBP   CBO  OBN   111.51  3.000
 DR9  HBP   CBP  CBQ   105.12  3.000
 DR9  HBP   CBP  OBG   111.31  3.000
 DR9  CBQ   CBP  OBG   112.84  3.000
 DR9  HBP   CBP  CBO   104.41  3.000
 DR9  CBQ   CBP  CBO   114.87  3.000
 DR9  OBG   CBP  CBO   107.97  3.000
 DR9  HBG   OBG  CBP   108.56  3.000
 DR9  HBQ2  CBQ  HBQ1  106.33  3.000
 DR9  HBQ2  CBQ  OBR   110.91  3.000
 DR9  HBQ1  CBQ  OBR   112.33  3.000
 DR9  HBQ2  CBQ  CBP   107.75  3.000
 DR9  HBQ1  CBQ  CBP   108.10  3.000
 DR9  OBR   CBQ  CBP   111.18  3.000
 DR9  HBR   OBR  CBQ   107.70  3.000
 DR9  CBC   OBD  CBE   119.14  3.000
 DR9  CBB   CBC  OBJ   125.35  3.000
 DR9  CBB   CBC  OBD   111.25  3.000
 DR9  OBJ   CBC  OBD   123.34  3.000
 DR9  HBB2  CBB  HBB1  105.87  3.000
 DR9  HBB2  CBB  CBA   109.50  3.000
 DR9  HBB1  CBB  CBA   110.83  3.000
 DR9  HBB2  CBB  CBC   106.47  3.000
 DR9  HBB1  CBB  CBC   109.56  3.000
 DR9  CBA   CBB  CBC   114.20  3.000
 DR9  HBA2  CBA  HBA1  106.77  3.000
 DR9  HBA2  CBA  CAZ   110.13  3.000
 DR9  HBA1  CBA  CAZ   109.55  3.000
 DR9  HBA2  CBA  CBB   109.28  3.000
 DR9  HBA1  CBA  CBB   110.05  3.000
 DR9  CAZ   CBA  CBB   110.96  3.000
 DR9  HAZ2  CAZ  HAZ1  105.81  3.000
 DR9  HAZ2  CAZ  CAY   108.90  3.000
 DR9  HAZ1  CAZ  CAY   110.04  3.000
 DR9  HAZ2  CAZ  CBA   108.81  3.000
 DR9  HAZ1  CAZ  CBA   109.14  3.000
 DR9  CAY   CAZ  CBA   113.82  3.000
 DR9  HAY2  CAY  HAY1  106.07  3.000
 DR9  HAY2  CAY  CAX   109.76  3.000
 DR9  HAY1  CAY  CAX   108.70  3.000
 DR9  HAY2  CAY  CAZ   109.71  3.000
 DR9  HAY1  CAY  CAZ   108.93  3.000
 DR9  CAX   CAY  CAZ   113.41  3.000
 DR9  HAX2  CAX  HAX1  105.89  3.000
 DR9  HAX2  CAX  CAW   108.72  3.000
 DR9  HAX1  CAX  CAW   109.23  3.000
 DR9  HAX2  CAX  CAY   109.29  3.000
 DR9  HAX1  CAX  CAY   108.91  3.000
 DR9  CAW   CAX  CAY   114.46  3.000
 DR9  HAW2  CAW  HAW1  106.20  3.000
 DR9  HAW2  CAW  CAV   108.18  3.000
 DR9  HAW1  CAW  CAV   109.67  3.000
 DR9  HAW2  CAW  CAX   110.60  3.000
 DR9  HAW1  CAW  CAX   109.33  3.000
 DR9  CAV   CAW  CAX   112.66  3.000
 DR9  HAV2  CAV  HAV1  106.28  3.000
 DR9  HAV2  CAV  CAU   109.13  3.000
 DR9  HAV1  CAV  CAU   111.82  3.000
 DR9  HAV2  CAV  CAW   109.01  3.000
 DR9  HAV1  CAV  CAW   108.87  3.000
 DR9  CAU   CAV  CAW   111.56  3.000
 DR9  HAU   CAU  CAT   117.24  3.000
 DR9  HAU   CAU  CAV   114.99  3.000
 DR9  CAT   CAU  CAV   127.67  3.000
 DR9  HAT   CAT  CAS   114.50  3.000
 DR9  HAT   CAT  CAU   117.28  3.000
 DR9  CAS   CAT  CAU   128.22  3.000
 DR9  HAS2  CAS  HAS1  105.90  3.000
 DR9  HAS2  CAS  CAR   110.08  3.000
 DR9  HAS1  CAS  CAR   108.40  3.000
 DR9  HAS2  CAS  CAT   111.47  3.000
 DR9  HAS1  CAS  CAT   108.84  3.000
 DR9  CAR   CAS  CAT   111.92  3.000
 DR9  HAR2  CAR  HAR1  106.11  3.000
 DR9  HAR2  CAR  CBI   109.79  3.000
 DR9  HAR1  CAR  CBI   109.89  3.000
 DR9  HAR2  CAR  CAS   108.43  3.000
 DR9  HAR1  CAR  CAS   109.55  3.000
 DR9  CBI   CAR  CAS   112.84  3.000
 DR9  HBI2  CBI  HBI1  105.88  3.000
 DR9  HBI2  CBI  CBT   108.36  3.000
 DR9  HBI1  CBI  CBT   109.05  3.000
 DR9  HBI2  CBI  CAR   108.74  3.000
 DR9  HBI1  CBI  CAR   108.91  3.000
 DR9  CBT   CBI  CAR   115.47  3.000
 DR9  HBT2  CBT  HBT1  105.56  3.000
 DR9  HBT2  CBT  CBW   109.09  3.000
 DR9  HBT1  CBT  CBW   108.96  3.000
 DR9  HBT2  CBT  CBI   109.62  3.000
 DR9  HBT1  CBT  CBI   107.46  3.000
 DR9  CBW   CBT  CBI   115.67  3.000
 DR9  HBW2  CBW  HBW1  105.64  3.000
 DR9  HBW2  CBW  CBY   107.95  3.000
 DR9  HBW1  CBW  CBY   109.78  3.000
 DR9  HBW2  CBW  CBT   108.86  3.000
 DR9  HBW1  CBW  CBT   109.52  3.000
 DR9  CBY   CBW  CBT   114.68  3.000
 DR9  HBY3  CBY  HBY2  107.50  3.000
 DR9  HBY3  CBY  HBY1  107.28  3.000
 DR9  HBY2  CBY  HBY1  107.39  3.000
 DR9  HBY3  CBY  CBW   112.49  3.000
 DR9  HBY2  CBY  CBW   111.16  3.000
 DR9  HBY1  CBY  CBW   110.79  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
 DR9  Var_01  CAK   CAL  CAM  CAN     1.89   0.0  2
 DR9  Var_02  CAS   CAT  CAU  CAV    -2.27   0.0  2
 DR9  Var_03  CBH   CBS  CBV  CBX  -179.54  30.0  3
 DR9  Var_04  CAQ   CBH  CBS  CBV  -178.14  30.0  3
 DR9  Var_05  CAP   CAQ  CBH  CBS  -180.00  30.0  3
 DR9  Var_06  CAO   CAP  CAQ  CBH  -177.27  30.0  3
 DR9  Var_07  CAN   CAO  CAP  CAQ   176.91  30.0  3
 DR9  Var_08  CAM   CAN  CAO  CAP   171.83  30.0  3
 DR9  Var_09  CAL   CAM  CAN  CAO   121.16  30.0  3
 DR9  Var_10  CAJ   CAK  CAL  CAM   131.16  30.0  3
 DR9  Var_11  CAI   CAJ  CAK  CAL   174.53  30.0  3
 DR9  Var_12  CAH   CAI  CAJ  CAK  -177.93  30.0  3
 DR9  Var_13  CAG   CAH  CAI  CAJ   178.03  30.0  3
 DR9  Var_14  CAF   CAG  CAH  CAI  -179.11  30.0  3
 DR9  Var_15  CAE   CAF  CAG  CAH  -174.06  30.0  3
 DR9  Var_16  CAD   CAE  CAF  CAG   -64.32  30.0  3
 DR9  Var_17  OAA   CAD  CAE  CAF   106.67  30.0  3
 DR9  Var_18  CBE   CAB  OAC  CAD  -121.00  30.0  3
 DR9  Var_19  OBJ   CBC  OBD  CBE     2.30  30.0  3
 DR9  Var_20  OBU   PBM  OBL  CBK     6.77  30.0  3
 DR9  Var_21  CBP   CBO  OBN  PBM   119.91  30.0  3
 DR9  Var_22  CBA   CBB  CBC  OBD   157.09  30.0  3
 DR9  Var_23  CAZ   CBA  CBB  CBC   175.91  30.0  3
 DR9  Var_24  CAY   CAZ  CBA  CBB   179.10  30.0  3
 DR9  Var_25  CAX   CAY  CAZ  CBA   173.38  30.0  3
 DR9  Var_26  CAW   CAX  CAY  CAZ    65.52  30.0  3
 DR9  Var_27  CAV   CAW  CAX  CAY  -176.36  30.0  3
 DR9  Var_28  CAU   CAV  CAW  CAX  -172.01  30.0  3
 DR9  Var_29  CAT   CAU  CAV  CAW   -97.31  30.0  3
 DR9  Var_30  CAR   CAS  CAT  CAU  -136.13  30.0  3
 DR9  Var_31  CBI   CAR  CAS  CAT  -175.68  30.0  3
 DR9  Var_32  CBT   CBI  CAR  CAS  -176.46  30.0  3
 DR9  Var_33  CBW   CBT  CBI  CAR   -60.54  30.0  3
 DR9  Var_34  CBY   CBW  CBT  CBI    91.29  30.0  3
 DR9  Var_35  HBX1  CBX  CBV  CBS    60.05  30.0  3
 DR9  Var_36  HBK1  CBK  OBL  PBM    29.18  30.0  2
 DR9  Var_37  HBY1  CBY  CBW  CBT    57.67  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
 DR9  chir_01  CBE  CAB  CBK  OBD  positiv
 DR9  chir_03  CBP  CBO  OBG  CBQ  positiv
 DR9  chir_04  PBM  OBU  OBF  OBN  both

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
 DR9  plan-1  CAN  0.020
 DR9  plan-1  CAM  0.020
 DR9  plan-1  CAL  0.020
 DR9  plan-1  CAK  0.020
 DR9  plan-1  HAM  0.020
 DR9  plan-1  HAL  0.020
 DR9  plan-2  CAE  0.020
 DR9  plan-2  CAD  0.020
 DR9  plan-2  OAA  0.020
 DR9  plan-2  OAC  0.020
 DR9  plan-3  OBD  0.020
 DR9  plan-3  CBC  0.020
 DR9  plan-3  OBJ  0.020
 DR9  plan-3  CBB  0.020
 DR9  plan-4  CAV  0.020
 DR9  plan-4  CAU  0.020
 DR9  plan-4  CAT  0.020
 DR9  plan-4  CAS  0.020
 DR9  plan-4  HAU  0.020
 DR9  plan-4  HAT  0.020

