# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 23:19:33 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: (3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCCC(F)(F)F)[C@@H]45
#
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
 C7W  C7W  '(3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate'  ligand  90  49  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C7W
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
 C7W  CAA   C  CH3   0  -0.518  12.1142   1.3211   0.0438
 C7W  FAA   F  F     0  -0.312  -3.9373   4.0511  -0.0519
 C7W  FAB   F  F     0  -0.312  -5.9258   4.6196   0.5370
 C7W  CAC   C  CH3   0  -0.645   5.0258  -2.6507  -0.3521
 C7W  FAC   F  F     0  -0.308  -5.3098   4.8314  -1.5158
 C7W  CAD   C  CH3   0  -0.653   4.5496  -3.6271   1.9152
 C7W  OAE   O  O     0  -0.499  -2.4847  -3.1839  -0.4695
 C7W  OAF   O  OS    0  -0.649   3.5370   1.5254   1.9110
 C7W  OAG   O  OS    0  -0.662   2.9233   1.8945  -0.4907
 C7W  OAH   O  OH1   0  -0.659   0.4899   0.5720   0.9116
 C7W  CAK   C  CR16  0  -0.270  -4.2105  -1.5227  -3.9287
 C7W  CAL   C  CR16  0  -0.232  -4.3500  -0.6179  -2.8854
 C7W  CAM   C  CR16  0  -0.241  -2.9443  -1.9703  -4.2836
 C7W  CAN   C  CR16  0  -0.307  -3.2284  -0.1653  -2.2051
 C7W  CAO   C  CR16  0  -0.300  -1.8282  -1.5232  -3.5911
 C7W  CAP   C  CR16  0  -0.223   5.6925   0.8638  -1.2387
 C7W  CAQ   C  CR16  0  -0.328   7.0188   0.8385  -1.6368
 C7W  CAR   C  CR16  0  -0.335   6.3010   1.2866   1.0921
 C7W  CAS   C  CH2   0  -0.680  -5.7072   2.6416  -0.7447
 C7W  CAT   C  CH2   0  -0.162  -5.6650   1.7215   0.4655
 C7W  CAU   C  CH2   0  -0.194  -7.5985  -0.4549   1.6805
 C7W  CAV   C  CH2   0  -0.218  -5.1406  -3.2867   2.1967
 C7W  CAW   C  CH2   0  -0.559  -0.7537  -0.1915  -1.7484
 C7W  CAX   C  CH2   0  -0.264   3.6263  -1.4017   1.3404
 C7W  CAY   C  CH2   0  -0.352   1.9941  -0.7717  -0.4631
 C7W  NAZ   N  N     0  -0.513   9.3609   1.0753  -0.7418
 C7W  NBA   N  NH1   0  -0.675  10.9786   1.4165   0.9322
 C7W  NBB   N  NH1   0  -0.664  -1.6860  -1.1928   0.2931
 C7W  CBC   C  CT    0   0.987  -5.2217   4.0318  -0.4438
 C7W  OBD   O  O2    0  -0.485  -6.0246   0.4363   0.0188
 C7W  OBE   O  O2    0  -0.499  -7.7816  -1.7495   2.2106
 C7W  OBF   O  O2    0  -0.491  -6.5034  -3.6550   2.0966
 C7W  OBG   O  O2    0  -0.493  -3.7120  -1.8362   0.8672
 C7W  OBH   O  O     0  -0.462   8.7397   1.4146   1.3902
 C7W  CBI   C  C     0   0.769  -2.6154  -2.1589   0.1609
 C7W  CBJ   C  CR6   0   0.159  -1.9552  -0.6164  -2.5421
 C7W  CBK   C  CR6   0  -0.208   5.3466   1.0828   0.0959
 C7W  CBL   C  CR5   0   0.722   9.7389   1.2981   0.4855
 C7W  CBM   C  CR56  0   0.195   7.9916   1.0369  -0.6630
 C7W  CBN   C  CR56  0   0.353   7.6009   1.2481   0.6597
 C7W  CBO   C  CH1   0  -0.272   4.0098  -2.7675   0.7759
 C7W  CBP   C  CH1   0   0.014   0.6859  -0.6902   0.3199
 C7W  CBQ   C  CH1   0  -0.082  -0.5096  -1.1199  -0.5426
 C7W  CBR   C  CH1   0   0.058  -6.2008  -0.4904   1.0563
 C7W  CBS   C  CH1   0   0.035  -4.8402  -2.6855   0.8270
 C7W  NBT   N  N     0  -0.588   3.1751  -0.4574   0.3214
 C7W  CBU   C  CH1   0   0.341  -7.1761  -2.6871   1.3514
 C7W  CBV   C  CH1   0  -0.471  -6.1304  -1.9199   0.5215
 C7W  HAA   H  HCH3  0   0.262  13.0180   1.4030   0.6392
 C7W  HAAA  H  HCH3  0   0.246  12.1290   0.3646  -0.4783
 C7W  HAAB  H  HCH3  0   0.246  12.1120   2.1210  -0.6970
 C7W  HAC   H  HCH3  0   0.231   5.3213  -3.6392  -0.7066
 C7W  HACA  H  HCH3  0   0.235   4.6335  -2.0968  -1.2051
 C7W  HACB  H  HCH3  0   0.215   5.9276  -2.1350  -0.0138
 C7W  HAD   H  HCH3  0   0.219   5.4767  -3.2097   2.3157
 C7W  HADA  H  HCH3  0   0.231   3.8359  -3.7039   2.7373
 C7W  HADB  H  HCH3  0   0.236   4.7645  -4.6380   1.5681
 C7W  HOAH  H  HOH1  0   0.444   0.6185   1.2627   0.2519
 C7W  HAK   H  HCR6  0   0.251  -5.0826  -1.8743  -4.4653
 C7W  HAL   H  HCR6  0   0.246  -5.3308  -0.2682  -2.5918
 C7W  HAM   H  HCR6  0   0.251  -2.8266  -2.6711  -5.1004
 C7W  HAN   H  HCR6  0   0.227  -3.3449   0.5512  -1.4008
 C7W  HAO   H  HCR6  0   0.244  -0.8443  -1.8837  -3.8692
 C7W  HAP   H  HCR6  0   0.280   4.9196   0.7105  -1.9801
 C7W  HAQ   H  HCR6  0   0.272   7.2839   0.6734  -2.6720
 C7W  HAR   H  HCR6  0   0.299   6.0372   1.4634   2.1256
 C7W  HAS   H  HCH2  0   0.281  -5.0882   2.2352  -1.5483
 C7W  HASA  H  HCH2  0   0.290  -6.7282   2.7085  -1.1265
 C7W  HAT   H  HCH2  0   0.222  -4.6621   1.7000   0.9110
 C7W  HATA  H  HCH2  0   0.232  -6.3533   2.0850   1.2370
 C7W  HAU   H  HCH2  0   0.215  -8.3415  -0.2222   0.9061
 C7W  HAUA  H  HCH2  0   0.246  -7.7048   0.2689   2.4892
 C7W  HAV   H  HCH2  0   0.224  -4.9701  -2.5489   2.9917
 C7W  HAVA  H  HCH2  0   0.254  -4.5530  -4.1763   2.4229
 C7W  HAW   H  HCH2  0   0.266   0.1284  -0.1933  -2.3914
 C7W  HAWA  H  HCH2  0   0.247  -0.8906   0.8361  -1.3981
 C7W  HAX   H  HCH2  0   0.256   2.8702  -1.5183   2.1237
 C7W  HAXA  H  HCH2  0   0.251   4.5108  -0.9858   1.8293
 C7W  HAY   H  HCH2  0   0.276   2.1172  -1.7839  -0.8532
 C7W  HAYA  H  HCH2  0   0.279   1.9758  -0.1225  -1.3379
 C7W  HNBB  H  HNH1  0   0.390  -1.9357  -0.3632   0.8109
 C7W  HBO   H  HCH1  0   0.232   3.1113  -3.2634   0.3934
 C7W  HBP   H  HCH1  0   0.256   0.7334  -1.3970   1.1542
 C7W  HBQ   H  HCH1  0   0.273  -0.3043  -2.1269  -0.9105
 C7W  HBR   H  HCH1  0   0.234  -5.4511  -0.3295   1.8419
 C7W  HBS   H  HCH1  0   0.279  -4.6985  -3.4779   0.0914
 C7W  HBU   H  HCH1  0   0.235  -7.9383  -3.1985   0.7557
 C7W  HBV   H  HCH1  0   0.292  -6.3682  -1.9274  -0.5434
 C7W  HBA   H  HNH1  0   0.420  11.1305   1.5953   1.9108
 C7W  SBW   S  S     0   1.369   3.6324   1.1121   0.5171

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
 C7W  CAA  NBA   single    1.445  0.020  1.445
 C7W  FAA  CBC   single    1.343  0.020  1.343
 C7W  FAB  CBC   single    1.343  0.020  1.343
 C7W  CAC  CBO   single    1.523  0.020  1.523
 C7W  FAC  CBC   single    1.340  0.020  1.340
 C7W  CAD  CBO   single    1.526  0.020  1.526
 C7W  OAE  CBI   double    1.210  0.020  1.210
 C7W  OAF  SBW   double    1.457  0.020  1.457
 C7W  OAG  SBW   double    1.460  0.020  1.460
 C7W  OAH  CBP   single    1.408  0.020  1.408
 C7W  CAK  CAL   aromatic  1.388  0.020  1.388
 C7W  CAK  CAM   aromatic  1.389  0.020  1.389
 C7W  CAL  CAN   aromatic  1.388  0.020  1.388
 C7W  CAM  CAO   aromatic  1.388  0.020  1.388
 C7W  CAN  CBJ   aromatic  1.392  0.020  1.392
 C7W  CAO  CBJ   aromatic  1.392  0.020  1.392
 C7W  CAP  CAQ   aromatic  1.385  0.020  1.385
 C7W  CAP  CBK   aromatic  1.396  0.020  1.396
 C7W  CAQ  CBM   aromatic  1.391  0.020  1.391
 C7W  CAR  CBK   aromatic  1.395  0.020  1.395
 C7W  CAR  CBN   aromatic  1.371  0.020  1.371
 C7W  CAS  CAT   single    1.521  0.020  1.521
 C7W  CAS  CBC   single    1.503  0.020  1.503
 C7W  CAT  OBD   single    1.407  0.020  1.407
 C7W  CAU  OBE   single    1.411  0.020  1.411
 C7W  CAU  CBR   single    1.531  0.020  1.531
 C7W  CAV  OBF   single    1.415  0.020  1.415
 C7W  CAV  CBS   single    1.526  0.020  1.526
 C7W  CAW  CBJ   single    1.501  0.020  1.501
 C7W  CAW  CBQ   single    1.541  0.020  1.541
 C7W  CAX  CBO   single    1.527  0.020  1.527
 C7W  CAX  NBT   single    1.461  0.020  1.461
 C7W  CAY  CBP   single    1.527  0.020  1.527
 C7W  CAY  NBT   single    1.452  0.020  1.452
 C7W  NAZ  CBL   aromatic  1.303  0.020  1.303
 C7W  NAZ  CBM   aromatic  1.372  0.020  1.372
 C7W  NBA  CBL   single    1.323  0.020  1.323
 C7W  NBB  CBI   single    1.347  0.020  1.347
 C7W  NBB  CBQ   single    1.445  0.020  1.445
 C7W  OBD  CBR   single    1.402  0.020  1.402
 C7W  OBE  CBU   single    1.409  0.020  1.409
 C7W  OBF  CBU   single    1.394  0.020  1.394
 C7W  OBG  CBI   single    1.344  0.020  1.344
 C7W  OBG  CBS   single    1.413  0.020  1.413
 C7W  OBH  CBL   aromatic  1.353  0.020  1.353
 C7W  OBH  CBN   aromatic  1.363  0.020  1.363
 C7W  CBK  SBW   single    1.765  0.020  1.765
 C7W  CBM  CBN   aromatic  1.395  0.020  1.395
 C7W  CBP  CBQ   single    1.535  0.020  1.535
 C7W  CBR  CBV   single    1.528  0.020  1.528
 C7W  CBS  CBV   single    1.531  0.020  1.531
 C7W  NBT  SBW   single    1.646  0.020  1.646
 C7W  CBU  CBV   single    1.540  0.020  1.540
 C7W  CAA  HAA   single    0.970  0.020  1.090
 C7W  CAA  HAAA  single    0.970  0.020  1.090
 C7W  CAA  HAAB  single    0.970  0.020  1.090
 C7W  CAC  HAC   single    0.970  0.020  1.090
 C7W  CAC  HACA  single    0.970  0.020  1.090
 C7W  CAC  HACB  single    0.970  0.020  1.090
 C7W  CAD  HAD   single    0.970  0.020  1.090
 C7W  CAD  HADA  single    0.970  0.020  1.090
 C7W  CAD  HADB  single    0.970  0.020  1.090
 C7W  OAH  HOAH  single    0.850  0.020  0.980
 C7W  CAK  HAK   single    0.930  0.020  1.080
 C7W  CAL  HAL   single    0.930  0.020  1.080
 C7W  CAM  HAM   single    0.930  0.020  1.080
 C7W  CAN  HAN   single    0.930  0.020  1.080
 C7W  CAO  HAO   single    0.930  0.020  1.080
 C7W  CAP  HAP   single    0.930  0.020  1.080
 C7W  CAQ  HAQ   single    0.930  0.020  1.080
 C7W  CAR  HAR   single    0.930  0.020  1.080
 C7W  CAS  HAS   single    0.970  0.020  1.090
 C7W  CAS  HASA  single    0.970  0.020  1.090
 C7W  CAT  HAT   single    0.970  0.020  1.090
 C7W  CAT  HATA  single    0.970  0.020  1.090
 C7W  CAU  HAU   single    0.970  0.020  1.090
 C7W  CAU  HAUA  single    0.970  0.020  1.090
 C7W  CAV  HAV   single    0.970  0.020  1.090
 C7W  CAV  HAVA  single    0.970  0.020  1.090
 C7W  CAW  HAW   single    0.970  0.020  1.090
 C7W  CAW  HAWA  single    0.970  0.020  1.090
 C7W  CAX  HAX   single    0.970  0.020  1.090
 C7W  CAX  HAXA  single    0.970  0.020  1.090
 C7W  CAY  HAY   single    0.970  0.020  1.090
 C7W  CAY  HAYA  single    0.970  0.020  1.090
 C7W  NBB  HNBB  single    0.860  0.020  1.020
 C7W  CBO  HBO   single    0.970  0.020  1.090
 C7W  CBP  HBP   single    0.970  0.020  1.090
 C7W  CBQ  HBQ   single    0.970  0.020  1.090
 C7W  CBR  HBR   single    0.970  0.020  1.090
 C7W  CBS  HBS   single    0.970  0.020  1.090
 C7W  CBU  HBU   single    0.970  0.020  1.090
 C7W  CBV  HBV   single    0.970  0.020  1.090
 C7W  NBA  HBA   single    0.860  0.020  1.020

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
 C7W  HAAB  CAA  HAAA  108.57  3.000
 C7W  HAAB  CAA  HAA   108.60  3.000
 C7W  HAAA  CAA  HAA   108.53  3.000
 C7W  HAAB  CAA  NBA   111.58  3.000
 C7W  HAAA  CAA  NBA   111.29  3.000
 C7W  HAA   CAA  NBA   108.19  3.000
 C7W  HACB  CAC  HACA  107.43  3.000
 C7W  HACB  CAC  HAC   107.75  3.000
 C7W  HACA  CAC  HAC   107.67  3.000
 C7W  HACB  CAC  CBO   110.95  3.000
 C7W  HACA  CAC  CBO   112.24  3.000
 C7W  HAC   CAC  CBO   110.61  3.000
 C7W  HADB  CAD  HADA  107.66  3.000
 C7W  HADB  CAD  HAD   107.67  3.000
 C7W  HADA  CAD  HAD   107.79  3.000
 C7W  HADB  CAD  CBO   110.75  3.000
 C7W  HADA  CAD  CBO   111.76  3.000
 C7W  HAD   CAD  CBO   111.02  3.000
 C7W  HOAH  OAH  CBP   109.66  3.000
 C7W  HAK   CAK  CAM   120.20  3.000
 C7W  HAK   CAK  CAL   120.22  3.000
 C7W  CAM   CAK  CAL   119.58  3.000
 C7W  HAL   CAL  CAN   119.62  3.000
 C7W  HAL   CAL  CAK   120.38  3.000
 C7W  CAN   CAL  CAK   120.00  3.000
 C7W  HAM   CAM  CAO   119.85  3.000
 C7W  HAM   CAM  CAK   120.03  3.000
 C7W  CAO   CAM  CAK   120.13  3.000
 C7W  HAN   CAN  CBJ   119.50  3.000
 C7W  HAN   CAN  CAL   119.52  3.000
 C7W  CBJ   CAN  CAL   120.98  3.000
 C7W  HAO   CAO  CBJ   119.51  3.000
 C7W  HAO   CAO  CAM   119.66  3.000
 C7W  CBJ   CAO  CAM   120.83  3.000
 C7W  HAP   CAP  CBK   120.02  3.000
 C7W  HAP   CAP  CAQ   118.98  3.000
 C7W  CBK   CAP  CAQ   121.00  3.000
 C7W  HAQ   CAQ  CBM   121.37  3.000
 C7W  HAQ   CAQ  CAP   120.85  3.000
 C7W  CBM   CAQ  CAP   117.77  3.000
 C7W  HAR   CAR  CBN   122.52  3.000
 C7W  HAR   CAR  CBK   122.67  3.000
 C7W  CBN   CAR  CBK   114.81  3.000
 C7W  HASA  CAS  HAS   107.17  3.000
 C7W  HASA  CAS  CBC   108.38  3.000
 C7W  HAS   CAS  CBC   107.96  3.000
 C7W  HASA  CAS  CAT   109.95  3.000
 C7W  HAS   CAS  CAT   110.15  3.000
 C7W  CBC   CAS  CAT   113.04  3.000
 C7W  HATA  CAT  HAT   107.14  3.000
 C7W  HATA  CAT  OBD   111.46  3.000
 C7W  HAT   CAT  OBD   110.15  3.000
 C7W  HATA  CAT  CAS   110.00  3.000
 C7W  HAT   CAT  CAS   111.11  3.000
 C7W  OBD   CAT  CAS   107.03  3.000
 C7W  HAUA  CAU  HAU   108.44  3.000
 C7W  HAUA  CAU  CBR   114.00  3.000
 C7W  HAU   CAU  CBR   109.58  3.000
 C7W  HAUA  CAU  OBE   108.53  3.000
 C7W  HAU   CAU  OBE   111.81  3.000
 C7W  CBR   CAU  OBE   104.50  3.000
 C7W  HAVA  CAV  HAV   108.33  3.000
 C7W  HAVA  CAV  CBS   113.70  3.000
 C7W  HAV   CAV  CBS   110.77  3.000
 C7W  HAVA  CAV  OBF   108.75  3.000
 C7W  HAV   CAV  OBF   112.06  3.000
 C7W  CBS   CAV  OBF   103.22  3.000
 C7W  HAWA  CAW  HAW   106.93  3.000
 C7W  HAWA  CAW  CBQ   109.58  3.000
 C7W  HAW   CAW  CBQ   109.38  3.000
 C7W  HAWA  CAW  CBJ   109.57  3.000
 C7W  HAW   CAW  CBJ   109.56  3.000
 C7W  CBQ   CAW  CBJ   111.71  3.000
 C7W  HAXA  CAX  HAX   106.22  3.000
 C7W  HAXA  CAX  NBT   108.43  3.000
 C7W  HAX   CAX  NBT   110.77  3.000
 C7W  HAXA  CAX  CBO   107.61  3.000
 C7W  HAX   CAX  CBO   110.04  3.000
 C7W  NBT   CAX  CBO   113.45  3.000
 C7W  HAYA  CAY  HAY   105.51  3.000
 C7W  HAYA  CAY  NBT   108.56  3.000
 C7W  HAY   CAY  NBT   107.58  3.000
 C7W  HAYA  CAY  CBP   111.45  3.000
 C7W  HAY   CAY  CBP   109.23  3.000
 C7W  NBT   CAY  CBP   114.09  3.000
 C7W  CBM   NAZ  CBL   103.89  3.000
 C7W  HBA   NBA  CBL   119.06  3.000
 C7W  HBA   NBA  CAA   119.41  3.000
 C7W  CBL   NBA  CAA   121.53  3.000
 C7W  HNBB  NBB  CBQ   117.17  3.000
 C7W  HNBB  NBB  CBI   117.98  3.000
 C7W  CBQ   NBB  CBI   122.77  3.000
 C7W  CAS   CBC  FAC   111.75  3.000
 C7W  CAS   CBC  FAB   112.44  3.000
 C7W  FAC   CBC  FAB   106.78  3.000
 C7W  CAS   CBC  FAA   112.37  3.000
 C7W  FAC   CBC  FAA   106.72  3.000
 C7W  FAB   CBC  FAA   106.38  3.000
 C7W  CBR   OBD  CAT   113.63  3.000
 C7W  CBU   OBE  CAU   109.01  3.000
 C7W  CBU   OBF  CAV   108.77  3.000
 C7W  CBS   OBG  CBI   119.50  3.000
 C7W  CBN   OBH  CBL   104.36  3.000
 C7W  OBG   CBI  NBB   109.83  3.000
 C7W  OBG   CBI  OAE   124.41  3.000
 C7W  NBB   CBI  OAE   125.73  3.000
 C7W  CAW   CBJ  CAO   120.64  3.000
 C7W  CAW   CBJ  CAN   120.81  3.000
 C7W  CAO   CBJ  CAN   118.48  3.000
 C7W  SBW   CBK  CAR   119.45  3.000
 C7W  SBW   CBK  CAP   118.12  3.000
 C7W  CAR   CBK  CAP   122.43  3.000
 C7W  OBH   CBL  NBA   117.29  3.000
 C7W  OBH   CBL  NAZ   115.48  3.000
 C7W  NBA   CBL  NAZ   127.22  3.000
 C7W  CBN   CBM  NAZ   109.25  3.000
 C7W  CBN   CBM  CAQ   119.31  3.000
 C7W  NAZ   CBM  CAQ   131.45  3.000
 C7W  CBM   CBN  OBH   107.01  3.000
 C7W  CBM   CBN  CAR   124.68  3.000
 C7W  OBH   CBN  CAR   128.30  3.000
 C7W  HBO   CBO  CAX   109.15  3.000
 C7W  HBO   CBO  CAD   107.21  3.000
 C7W  CAX   CBO  CAD   108.47  3.000
 C7W  HBO   CBO  CAC   108.87  3.000
 C7W  CAX   CBO  CAC   111.89  3.000
 C7W  CAD   CBO  CAC   111.12  3.000
 C7W  HBP   CBP  CBQ   106.34  3.000
 C7W  HBP   CBP  CAY   108.61  3.000
 C7W  CBQ   CBP  CAY   111.35  3.000
 C7W  HBP   CBP  OAH   105.35  3.000
 C7W  CBQ   CBP  OAH   112.25  3.000
 C7W  CAY   CBP  OAH   112.50  3.000
 C7W  HBQ   CBQ  CBP   107.52  3.000
 C7W  HBQ   CBQ  NBB   107.54  3.000
 C7W  CBP   CBQ  NBB   108.85  3.000
 C7W  HBQ   CBQ  CAW   108.77  3.000
 C7W  CBP   CBQ  CAW   113.22  3.000
 C7W  NBB   CBQ  CAW   110.73  3.000
 C7W  HBR   CBR  CBV   110.87  3.000
 C7W  HBR   CBR  OBD   110.29  3.000
 C7W  CBV   CBR  OBD   110.70  3.000
 C7W  HBR   CBR  CAU   109.17  3.000
 C7W  CBV   CBR  CAU   101.92  3.000
 C7W  OBD   CBR  CAU   113.64  3.000
 C7W  HBS   CBS  CBV   109.77  3.000
 C7W  HBS   CBS  OBG   110.63  3.000
 C7W  CBV   CBS  OBG   112.21  3.000
 C7W  HBS   CBS  CAV   110.17  3.000
 C7W  CBV   CBS  CAV   102.14  3.000
 C7W  OBG   CBS  CAV   111.63  3.000
 C7W  SBW   NBT  CAY   119.76  3.000
 C7W  SBW   NBT  CAX   116.59  3.000
 C7W  CAY   NBT  CAX   119.22  3.000
 C7W  HBU   CBU  CBV   114.36  3.000
 C7W  HBU   CBU  OBF   107.62  3.000
 C7W  CBV   CBU  OBF   107.83  3.000
 C7W  HBU   CBU  OBE   110.10  3.000
 C7W  CBV   CBU  OBE   106.80  3.000
 C7W  OBF   CBU  OBE   110.09  3.000
 C7W  HBV   CBV  CBU   112.00  3.000
 C7W  HBV   CBV  CBS   112.02  3.000
 C7W  CBU   CBV  CBS   102.45  3.000
 C7W  HBV   CBV  CBR   109.76  3.000
 C7W  CBU   CBV  CBR   104.25  3.000
 C7W  CBS   CBV  CBR   115.90  3.000
 C7W  NBT   SBW  CBK   103.04  3.000
 C7W  NBT   SBW  OAG   107.10  3.000
 C7W  CBK   SBW  OAG   108.41  3.000
 C7W  NBT   SBW  OAF   111.47  3.000
 C7W  CBK   SBW  OAF   107.25  3.000
 C7W  OAG   SBW  OAF   118.46  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
 C7W  CONST_01  CBJ  CAN  CAL  CAK     0.00   0.0  0
 C7W  CONST_02  CBJ  CAO  CAM  CAK     0.00   0.0  0
 C7W  CONST_03  CAO  CAM  CAK  CAL     0.00   0.0  0
 C7W  CONST_04  CAO  CBJ  CAN  CAL     0.00   0.0  0
 C7W  CONST_05  CAN  CAL  CAK  CAM     0.00   0.0  0
 C7W  CONST_06  CAN  CBJ  CAO  CAM     0.00   0.0  0
 C7W  CONST_07  NAZ  CBM  CAQ  CAP   180.00   0.0  0
 C7W  CONST_08  CBN  CBM  CAQ  CAP     0.00   0.0  0
 C7W  CONST_09  CBN  CAR  CBK  CAP     0.00   0.0  0
 C7W  CONST_10  CAR  CBK  CAP  CAQ     0.00   0.0  0
 C7W  CONST_11  CBL  NAZ  CBM  CAQ   180.00   0.0  0
 C7W  CONST_12  CAR  CBN  CBM  CAQ     0.00   0.0  0
 C7W  CONST_13  OBH  CBN  CBM  CAQ   180.00   0.0  0
 C7W  CONST_14  CBL  OBH  CBN  CAR   180.00   0.0  0
 C7W  CONST_15  NAZ  CBM  CBN  CAR   180.00   0.0  0
 C7W  CONST_16  CBN  OBH  CBL  NAZ     0.00   0.0  0
 C7W  CONST_17  OBH  CBN  CBM  NAZ     0.00   0.0  0
 C7W  CONST_18  CBM  NAZ  CBL  OBH     0.00   0.0  0
 C7W  CONST_19  CBK  CAR  CBN  OBH   180.00   0.0  0
 C7W  CONST_20  CBM  CAQ  CAP  CBK     0.00   0.0  0
 C7W  CONST_21  CBM  CBN  CAR  CBK     0.00   0.0  0
 C7W  CONST_22  CBN  CBM  NAZ  CBL     0.00   0.0  0
 C7W  CONST_23  CBM  CBN  OBH  CBL     0.00   0.0  0
 C7W  CONST_24  CAW  CBJ  CAN  CAL   180.00   0.0  0
 C7W  CONST_25  CAW  CBJ  CAO  CAM   180.00   0.0  0
 C7W  CONST_26  SBW  CBK  CAP  CAQ   180.00   0.0  0
 C7W  CONST_27  CBM  NAZ  CBL  NBA   180.00   0.0  0
 C7W  CONST_28  CBN  OBH  CBL  NBA   180.00   0.0  0
 C7W  CONST_29  SBW  CBK  CAR  CBN   180.00   0.0  0
 C7W  CONST_30  HAN  CAN  CAL  CAK   180.00   0.0  0
 C7W  CONST_31  HAO  CAO  CAM  CAK   180.00   0.0  0
 C7W  CONST_32  HAM  CAM  CAK  CAL   180.00   0.0  0
 C7W  CONST_33  HAL  CAL  CAK  CAM   180.00   0.0  0
 C7W  CONST_34  HAK  CAK  CAL  CAN   180.00   0.0  0
 C7W  CONST_35  HAR  CAR  CBK  CAP   180.00   0.0  0
 C7W  CONST_36  HAP  CAP  CBK  CAR   180.00   0.0  0
 C7W  CONST_37  HAQ  CAQ  CBM  NAZ     0.00   0.0  0
 C7W  CONST_38  NAZ  CBL  NBA  CAA     0.00   0.0  0
 C7W  CONST_39  OBH  CBL  NBA  CAA   180.00   0.0  0
 C7W  CONST_40  HBA  NBA  CBL  NAZ   180.00   0.0  0
 C7W  Var_01    HAU  CAU  OBE  CBU    82.19  30.0  1
 C7W  Var_02    HAV  CAV  OBF  CBU    81.78  30.0  1
 C7W  Var_03    CAP  CBK  SBW  OAF  -172.76  30.0  2
 C7W  Var_04    CBQ  CAW  CBJ  CAN    87.21  30.0  2
 C7W  Var_05    CBK  SBW  NBT  CAX    73.66  30.0  3
 C7W  Var_06    HAA  CAA  NBA  CBL  -177.43  30.0  3
 C7W  Var_07    HAT  CAT  OBD  CBR    66.97  30.0  2
 C7W  Var_08    CAT  CAS  CBC  FAA    62.04  30.0  3
 C7W  Var_09    NBT  CAX  CBO  CAC    53.30  30.0  1
 C7W  Var_10    CBQ  NBB  CBI  OAE    13.98  30.0  2
 C7W  Var_11    CBP  CAY  NBT  CAX    71.12  30.0  2
 C7W  Var_12    CBO  CAX  NBT  CAY    61.40  30.0  2
 C7W  Var_13    OBD  CAT  CAS  CBC  -174.73  30.0  3
 C7W  Var_14    HAD  CAD  CBO  CAC    58.64  30.0  3
 C7W  Var_15    HAC  CAC  CBO  CAD    55.83  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
 C7W  chir_01  CBP  OAH  CAY  CBQ  positiv
 C7W  chir_02  CBQ  NBB  CAW  CBP  negativ
 C7W  chir_03  CBR  OBD  CAU  CBV  negativ
 C7W  chir_04  CBS  OBG  CAV  CBV  negativ
 C7W  chir_05  CBU  OBE  OBF  CBV  positiv
 C7W  chir_06  CBV  CBR  CBS  CBU  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
 C7W  plan-1  CAK  0.020
 C7W  plan-1  CAL  0.020
 C7W  plan-1  CAM  0.020
 C7W  plan-1  CAN  0.020
 C7W  plan-1  CAO  0.020
 C7W  plan-1  CAW  0.020
 C7W  plan-1  CBJ  0.020
 C7W  plan-1  HAK  0.020
 C7W  plan-1  HAL  0.020
 C7W  plan-1  HAM  0.020
 C7W  plan-1  HAN  0.020
 C7W  plan-1  HAO  0.020
 C7W  plan-2  CAP  0.020
 C7W  plan-2  CAQ  0.020
 C7W  plan-2  CAR  0.020
 C7W  plan-2  NAZ  0.020
 C7W  plan-2  NBA  0.020
 C7W  plan-2  OBH  0.020
 C7W  plan-2  CBK  0.020
 C7W  plan-2  CBL  0.020
 C7W  plan-2  CBM  0.020
 C7W  plan-2  CBN  0.020
 C7W  plan-2  HAP  0.020
 C7W  plan-2  HAQ  0.020
 C7W  plan-2  HAR  0.020
 C7W  plan-2  SBW  0.020
 C7W  plan-3  CAA  0.020
 C7W  plan-3  NBA  0.020
 C7W  plan-3  CBL  0.020
 C7W  plan-3  HBA  0.020
 C7W  plan-4  OAE  0.020
 C7W  plan-4  NBB  0.020
 C7W  plan-4  OBG  0.020
 C7W  plan-4  CBI  0.020

