# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 18:58:37 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[C@H]12
#
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
 C7L  C7L  '(3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate'  ligand  86  43  .  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_C7L
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
 C7L  CAB   C  CH3   0  -0.395   5.2162   4.3169   1.9387
 C7L  CAC   C  CH3   0  -0.654  -5.7926  -3.5703  -1.9589
 C7L  CAD   C  CH3   0  -0.660  -5.3487  -2.4232   0.2343
 C7L  OAE   O  O     0  -0.504   1.9427  -2.5884   0.6708
 C7L  OAF   O  OS    0  -0.649  -5.0446   0.8125  -2.9414
 C7L  OAG   O  OS    0  -0.671  -3.3755   2.0037  -1.4740
 C7L  OAH   O  OH1   0  -0.683  -0.9529   0.4588  -1.8967
 C7L  CAK   C  CR16  0  -0.274   3.1888   0.2028   3.8211
 C7L  CAL   C  CR16  0  -0.234   3.4300   0.7494   2.5680
 C7L  CAM   C  CR16  0  -0.241   1.9033  -0.2050   4.1550
 C7L  CAN   C  CR16  0  -0.318   2.3892   0.8884   1.6595
 C7L  CAO   C  CR16  0  -0.308   0.8692  -0.0682   3.2393
 C7L  CAP   C  CR16  0  -0.239  -5.2794   1.7699   0.8055
 C7L  CAQ   C  CR16  0  -0.317  -6.2426   1.9560   1.7734
 C7L  CAR   C  CR16  0  -0.232  -6.9602   0.9576  -0.7154
 C7L  CAS   C  CH2   0  -0.171   4.9531   3.2042  -0.0964
 C7L  CAT   C  CH2   0  -0.185   5.5174   2.1024  -0.9555
 C7L  CAU   C  CH2   0  -0.199   7.2776  -0.2954  -1.3999
 C7L  CAV   C  CH2   0  -0.217   4.8412  -3.1743  -1.7382
 C7L  CAW   C  CH2   0  -0.552  -0.0169   0.5761   0.9768
 C7L  CAX   C  CH2   0  -0.273  -4.1482  -1.7159  -1.8846
 C7L  CAY   C  CH2   0  -0.377  -2.5779  -0.5047  -0.3351
 C7L  NBB   N  NH1   0  -0.663   1.1741  -0.8699  -0.6081
 C7L  OBC   O  O2    0  -0.483   5.7347   3.3529   1.0599
 C7L  OBD   O  O2    0  -0.474   5.4328   0.8790  -0.2640
 C7L  OBE   O  O2    0  -0.500   7.5371  -1.6677  -1.6040
 C7L  OBF   O  O     0  -0.492   6.1729  -3.5069  -1.3932
 C7L  OBG   O  O2    0  -0.491   3.2499  -1.5577  -0.8595
 C7L  CBI   C  C     0   0.766   2.1053  -1.7397  -0.1779
 C7L  CBJ   C  CR6   0   0.160   1.0970   0.4805   1.9795
 C7L  CBK   C  CR6   0  -0.210  -5.6287   1.2577  -0.4427
 C7L  CBM   C  CR6   0   0.345  -7.5895   1.6448   1.5193
 C7L  CBN   C  CR16  0  -0.321  -7.9262   1.1474   0.2490
 C7L  CBO   C  CH1   0  -0.257  -5.4429  -2.2525  -1.2761
 C7L  CBP   C  CH1   0   0.059  -1.1981  -0.5848  -0.9862
 C7L  CBQ   C  CH1   0  -0.083  -0.0859  -0.6650   0.0693
 C7L  CBR   C  CH1   0   0.067   5.7910  -0.2305  -1.0347
 C7L  CBS   C  CR15  0   0.035   4.3742  -2.3500  -0.5436
 C7L  CBU   C  CR15  0   0.341   6.7527  -2.4287  -0.7188
 C7L  CBV   C  CR15  0  -0.478   5.6156  -1.5167  -0.2273
 C7L  SBW   S  S     0   1.382  -4.3893   0.9610  -1.6511
 C7L  HAB   H  HCH3  0   0.205   5.1463   5.3066   1.4713
 C7L  HABA  H  HCH3  0   0.203   4.2173   4.0463   2.3024
 C7L  HABB  H  HCH3  0   0.233   5.8848   4.3878   2.7958
 C7L  HAC   H  HCH3  0   0.234  -6.7318  -3.9724  -1.5774
 C7L  HACA  H  HCH3  0   0.230  -5.8989  -3.4482  -3.0383
 C7L  HACB  H  HCH3  0   0.219  -5.0164  -4.3192  -1.7840
 C7L  HAD   H  HCH3  0   0.217  -4.5706  -3.1430   0.5008
 C7L  HADA  H  HCH3  0   0.232  -5.1254  -1.4827   0.7395
 C7L  HADB  H  HCH3  0   0.237  -6.2922  -2.7893   0.6408
 C7L  HOAH  H  HOH1  0   0.449  -1.5298   1.2088  -1.7021
 C7L  HAK   H  HCR6  0   0.249   3.9963   0.0966   4.5341
 C7L  HAL   H  HCR6  0   0.250   4.4243   1.0709   2.2861
 C7L  HAM   H  HCR6  0   0.250   1.7038  -0.6301   5.1306
 C7L  HAN   H  HCR6  0   0.243   2.5942   1.3173   0.6864
 C7L  HAO   H  HCR6  0   0.242  -0.1304  -0.3902   3.5085
 C7L  HAQ   H  HCR6  0   0.271  -5.9559   2.3562   2.7378
 C7L  HAR   H  HCR6  0   0.280  -7.2544   0.5793  -1.6849
 C7L  HAS   H  HCH2  0   0.215   4.9406   4.1295  -0.6903
 C7L  HASA  H  HCH2  0   0.206   3.9085   2.9792   0.1607
 C7L  HAT   H  HCH2  0   0.212   4.9401   2.0684  -1.8895
 C7L  HATA  H  HCH2  0   0.213   6.5549   2.3403  -1.2261
 C7L  HAU   H  HCH2  0   0.214   7.8798   0.1123  -0.5764
 C7L  HAUA  H  HCH2  0   0.245   7.5366   0.2418  -2.3131
 C7L  HAV   H  HCH2  0   0.223   4.7883  -2.5905  -2.6663
 C7L  HAVA  H  HCH2  0   0.253   4.2751  -4.0949  -1.8804
 C7L  HAW   H  HCH2  0   0.258  -0.9652   0.6884   1.5067
 C7L  HAWA  H  HCH2  0   0.254   0.1088   1.4661   0.3546
 C7L  HAX   H  HCH2  0   0.253  -3.3497  -2.4478  -1.7367
 C7L  HAXA  H  HCH2  0   0.265  -4.2601  -1.6090  -2.9638
 C7L  HAY   H  HCH2  0   0.282  -2.7167  -1.3726   0.3120
 C7L  HAYA  H  HCH2  0   0.264  -2.6494   0.3619   0.3226
 C7L  HNAZ  H  HNH2  0   0.393  -8.2555   1.9738   3.4155
 C7L  HNAA  H  HNH2  0   0.393  -9.4350   1.4087   2.3479
 C7L  HNBB  H  HNH1  0   0.394   1.4549  -0.1653  -1.2737
 C7L  HBN   H  HCR6  0   0.271  -8.9588   0.9166   0.0197
 C7L  HBO   H  HCH1  0   0.231  -6.2466  -1.5415  -1.4907
 C7L  HBP   H  HCH1  0   0.240  -1.1530  -1.5223  -1.5555
 C7L  HBQ   H  HCH1  0   0.268  -0.2722  -1.5441   0.6890
 C7L  HBR   H  HCH1  0   0.224   5.1945  -0.2567  -1.9585
 C7L  HBS   H  HCR5  0   0.277   4.1557  -3.0142   0.2937
 C7L  HBU   H  HCR5  0   0.233   7.3797  -2.8392   0.0785
 C7L  HBV   H  HCR5  0   0.290   5.7027  -1.2928   0.8373
 C7L  NBT   N  N     0  -0.585  -3.6495  -0.4651  -1.3184
 C7L  HAP   H  HCR6  0   0.275  -4.2574   2.0419   1.0332
 C7L  NAZ   N  NH2   0  -0.853  -8.5463   1.8678   2.4581

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
 C7L  CAB  OBC   single    1.404  0.020  1.404
 C7L  CAC  CBO   single    1.525  0.020  1.525
 C7L  CAD  CBO   single    1.523  0.020  1.523
 C7L  OAE  CBI   double    1.211  0.020  1.211
 C7L  OAF  SBW   double    1.455  0.020  1.455
 C7L  OAG  SBW   double    1.465  0.020  1.465
 C7L  OAH  CBP   single    1.407  0.020  1.407
 C7L  CAK  CAL   aromatic  1.388  0.020  1.388
 C7L  CAK  CAM   aromatic  1.389  0.020  1.389
 C7L  CAL  CAN   aromatic  1.389  0.020  1.389
 C7L  CAM  CAO   aromatic  1.388  0.020  1.388
 C7L  CAN  CBJ   aromatic  1.392  0.020  1.392
 C7L  CAO  CBJ   aromatic  1.393  0.020  1.393
 C7L  CAP  CAQ   aromatic  1.378  0.020  1.378
 C7L  CAP  CBK   aromatic  1.394  0.020  1.394
 C7L  CAQ  CBM   aromatic  1.406  0.020  1.406
 C7L  CAR  CBK   aromatic  1.392  0.020  1.392
 C7L  CAR  CBN   aromatic  1.378  0.020  1.378
 C7L  CAS  CAT   single    1.507  0.020  1.507
 C7L  CAS  OBC   single    1.404  0.020  1.404
 C7L  CAT  OBD   single    1.408  0.020  1.408
 C7L  CAU  OBE   single    1.411  0.020  1.411
 C7L  CAU  CBR   single    1.532  0.020  1.532
 C7L  CAV  OBF   single    1.415  0.020  1.415
 C7L  CAV  CBS   single    1.525  0.020  1.525
 C7L  CAW  CBJ   single    1.502  0.020  1.502
 C7L  CAW  CBQ   single    1.539  0.020  1.539
 C7L  CAX  CBO   single    1.528  0.020  1.528
 C7L  CAX  NBT   single    1.461  0.020  1.461
 C7L  CAY  CBP   single    1.528  0.020  1.528
 C7L  CAY  NBT   single    1.455  0.020  1.455
 C7L  NAZ  CBM   single    1.359  0.020  1.359
 C7L  NBB  CBI   single    1.345  0.020  1.345
 C7L  NBB  CBQ   single    1.445  0.020  1.445
 C7L  OBD  CBR   single    1.398  0.020  1.398
 C7L  OBE  CBU   single    1.406  0.020  1.406
 C7L  OBF  CBU   single    1.398  0.020  1.398
 C7L  OBG  CBI   single    1.345  0.020  1.345
 C7L  OBG  CBS   single    1.411  0.020  1.411
 C7L  CBK  SBW   single    1.756  0.020  1.756
 C7L  CBM  CBN   aromatic  1.405  0.020  1.405
 C7L  CBP  CBQ   single    1.535  0.020  1.535
 C7L  CBR  CBV   single    1.529  0.020  1.529
 C7L  CBS  CBV   single    1.528  0.020  1.528
 C7L  NBT  SBW   single    1.641  0.020  1.641
 C7L  CBU  CBV   single    1.538  0.020  1.538
 C7L  CAB  HAB   single    0.970  0.020  1.090
 C7L  CAB  HABA  single    0.970  0.020  1.090
 C7L  CAB  HABB  single    0.970  0.020  1.090
 C7L  CAC  HAC   single    0.970  0.020  1.090
 C7L  CAC  HACA  single    0.970  0.020  1.090
 C7L  CAC  HACB  single    0.970  0.020  1.090
 C7L  CAD  HAD   single    0.970  0.020  1.090
 C7L  CAD  HADA  single    0.970  0.020  1.090
 C7L  CAD  HADB  single    0.970  0.020  1.090
 C7L  OAH  HOAH  single    0.850  0.020  0.980
 C7L  CAK  HAK   single    0.930  0.020  1.080
 C7L  CAL  HAL   single    0.930  0.020  1.080
 C7L  CAM  HAM   single    0.930  0.020  1.080
 C7L  CAN  HAN   single    0.930  0.020  1.080
 C7L  CAO  HAO   single    0.930  0.020  1.080
 C7L  CAP  HAP   single    0.930  0.020  1.080
 C7L  CAQ  HAQ   single    0.930  0.020  1.080
 C7L  CAR  HAR   single    0.930  0.020  1.080
 C7L  CAS  HAS   single    0.970  0.020  1.090
 C7L  CAS  HASA  single    0.970  0.020  1.090
 C7L  CAT  HAT   single    0.970  0.020  1.090
 C7L  CAT  HATA  single    0.970  0.020  1.090
 C7L  CAU  HAU   single    0.970  0.020  1.090
 C7L  CAU  HAUA  single    0.970  0.020  1.090
 C7L  CAV  HAV   single    0.970  0.020  1.090
 C7L  CAV  HAVA  single    0.970  0.020  1.090
 C7L  CAW  HAW   single    0.970  0.020  1.090
 C7L  CAW  HAWA  single    0.970  0.020  1.090
 C7L  CAX  HAX   single    0.970  0.020  1.090
 C7L  CAX  HAXA  single    0.970  0.020  1.090
 C7L  CAY  HAY   single    0.970  0.020  1.090
 C7L  CAY  HAYA  single    0.970  0.020  1.090
 C7L  NAZ  HNAZ  single    0.890  0.020  1.040
 C7L  NAZ  HNAA  single    0.890  0.020  1.040
 C7L  NBB  HNBB  single    0.860  0.020  1.020
 C7L  CBN  HBN   single    0.930  0.020  1.080
 C7L  CBO  HBO   single    0.970  0.020  1.090
 C7L  CBP  HBP   single    0.970  0.020  1.090
 C7L  CBQ  HBQ   single    0.970  0.020  1.090
 C7L  CBR  HBR   single    0.970  0.020  1.090
 C7L  CBS  HBS   single    0.970  0.020  1.090
 C7L  CBU  HBU   single    0.970  0.020  1.090
 C7L  CBV  HBV   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
 C7L  HABB  CAB  HABA  108.31  3.000
 C7L  HABB  CAB  HAB   108.40  3.000
 C7L  HABA  CAB  HAB   107.81  3.000
 C7L  HABB  CAB  OBC   108.10  3.000
 C7L  HABA  CAB  OBC   111.99  3.000
 C7L  HAB   CAB  OBC   112.11  3.000
 C7L  HACB  CAC  HACA  107.71  3.000
 C7L  HACB  CAC  HAC   107.64  3.000
 C7L  HACA  CAC  HAC   107.66  3.000
 C7L  HACB  CAC  CBO   110.96  3.000
 C7L  HACA  CAC  CBO   111.62  3.000
 C7L  HAC   CAC  CBO   111.07  3.000
 C7L  HADB  CAD  HADA  107.09  3.000
 C7L  HADB  CAD  HAD   107.69  3.000
 C7L  HADA  CAD  HAD   108.01  3.000
 C7L  HADB  CAD  CBO   110.72  3.000
 C7L  HADA  CAD  CBO   112.05  3.000
 C7L  HAD   CAD  CBO   111.08  3.000
 C7L  HOAH  OAH  CBP   109.97  3.000
 C7L  HAK   CAK  CAM   120.21  3.000
 C7L  HAK   CAK  CAL   120.24  3.000
 C7L  CAM   CAK  CAL   119.55  3.000
 C7L  HAL   CAL  CAN   119.24  3.000
 C7L  HAL   CAL  CAK   120.78  3.000
 C7L  CAN   CAL  CAK   119.98  3.000
 C7L  HAM   CAM  CAO   119.73  3.000
 C7L  HAM   CAM  CAK   120.14  3.000
 C7L  CAO   CAM  CAK   120.13  3.000
 C7L  HAN   CAN  CBJ   119.88  3.000
 C7L  HAN   CAN  CAL   119.06  3.000
 C7L  CBJ   CAN  CAL   121.06  3.000
 C7L  HAO   CAO  CBJ   119.50  3.000
 C7L  HAO   CAO  CAM   119.59  3.000
 C7L  CBJ   CAO  CAM   120.91  3.000
 C7L  HAP   CAP  CBK   121.18  3.000
 C7L  HAP   CAP  CAQ   118.59  3.000
 C7L  CBK   CAP  CAQ   120.23  3.000
 C7L  HAQ   CAQ  CBM   119.77  3.000
 C7L  HAQ   CAQ  CAP   119.37  3.000
 C7L  CBM   CAQ  CAP   120.85  3.000
 C7L  HAR   CAR  CBN   119.00  3.000
 C7L  HAR   CAR  CBK   120.75  3.000
 C7L  CBN   CAR  CBK   120.25  3.000
 C7L  HASA  CAS  HAS   106.73  3.000
 C7L  HASA  CAS  OBC   110.99  3.000
 C7L  HAS   CAS  OBC   111.23  3.000
 C7L  HASA  CAS  CAT   109.86  3.000
 C7L  HAS   CAS  CAT   108.16  3.000
 C7L  OBC   CAS  CAT   109.79  3.000
 C7L  HATA  CAT  HAT   107.08  3.000
 C7L  HATA  CAT  OBD   111.47  3.000
 C7L  HAT   CAT  OBD   111.04  3.000
 C7L  HATA  CAT  CAS   109.62  3.000
 C7L  HAT   CAT  CAS   108.09  3.000
 C7L  OBD   CAT  CAS   109.44  3.000
 C7L  HAUA  CAU  HAU   108.34  3.000
 C7L  HAUA  CAU  CBR   114.15  3.000
 C7L  HAU   CAU  CBR   109.72  3.000
 C7L  HAUA  CAU  OBE   108.31  3.000
 C7L  HAU   CAU  OBE   111.62  3.000
 C7L  CBR   CAU  OBE   104.71  3.000
 C7L  HAVA  CAV  HAV   108.29  3.000
 C7L  HAVA  CAV  CBS   113.56  3.000
 C7L  HAV   CAV  CBS   111.11  3.000
 C7L  HAVA  CAV  OBF   108.78  3.000
 C7L  HAV   CAV  OBF   112.11  3.000
 C7L  CBS   CAV  OBF   102.96  3.000
 C7L  HAWA  CAW  HAW   107.00  3.000
 C7L  HAWA  CAW  CBQ   109.03  3.000
 C7L  HAW   CAW  CBQ   109.28  3.000
 C7L  HAWA  CAW  CBJ   110.27  3.000
 C7L  HAW   CAW  CBJ   109.06  3.000
 C7L  CBQ   CAW  CBJ   112.06  3.000
 C7L  HAXA  CAX  HAX   105.93  3.000
 C7L  HAXA  CAX  NBT   109.56  3.000
 C7L  HAX   CAX  NBT   105.75  3.000
 C7L  HAXA  CAX  CBO   109.98  3.000
 C7L  HAX   CAX  CBO   109.26  3.000
 C7L  NBT   CAX  CBO   115.83  3.000
 C7L  HAYA  CAY  HAY   105.43  3.000
 C7L  HAYA  CAY  NBT   109.74  3.000
 C7L  HAY   CAY  NBT   109.19  3.000
 C7L  HAYA  CAY  CBP   110.98  3.000
 C7L  HAY   CAY  CBP   109.02  3.000
 C7L  NBT   CAY  CBP   112.24  3.000
 C7L  HNBB  NBB  CBQ   116.92  3.000
 C7L  HNBB  NBB  CBI   118.03  3.000
 C7L  CBQ   NBB  CBI   123.06  3.000
 C7L  CAS   OBC  CAB   112.51  3.000
 C7L  CBR   OBD  CAT   113.81  3.000
 C7L  CBU   OBE  CAU   109.42  3.000
 C7L  CBU   OBF  CAV   109.07  3.000
 C7L  CBS   OBG  CBI   119.26  3.000
 C7L  OBG   CBI  NBB   109.86  3.000
 C7L  OBG   CBI  OAE   124.36  3.000
 C7L  NBB   CBI  OAE   125.76  3.000
 C7L  CAW   CBJ  CAO   120.51  3.000
 C7L  CAW   CBJ  CAN   121.08  3.000
 C7L  CAO   CBJ  CAN   118.37  3.000
 C7L  SBW   CBK  CAR   120.26  3.000
 C7L  SBW   CBK  CAP   120.10  3.000
 C7L  CAR   CBK  CAP   119.64  3.000
 C7L  CBN   CBM  NAZ   120.93  3.000
 C7L  CBN   CBM  CAQ   118.13  3.000
 C7L  NAZ   CBM  CAQ   120.90  3.000
 C7L  HBN   CBN  CBM   119.70  3.000
 C7L  HBN   CBN  CAR   119.40  3.000
 C7L  CBM   CBN  CAR   120.89  3.000
 C7L  HBO   CBO  CAX   108.43  3.000
 C7L  HBO   CBO  CAD   108.23  3.000
 C7L  CAX   CBO  CAD   112.45  3.000
 C7L  HBO   CBO  CAC   107.77  3.000
 C7L  CAX   CBO  CAC   108.64  3.000
 C7L  CAD   CBO  CAC   111.19  3.000
 C7L  HBP   CBP  CBQ   106.39  3.000
 C7L  HBP   CBP  CAY   107.63  3.000
 C7L  CBQ   CBP  CAY   111.34  3.000
 C7L  HBP   CBP  OAH   106.91  3.000
 C7L  CBQ   CBP  OAH   110.94  3.000
 C7L  CAY   CBP  OAH   113.23  3.000
 C7L  HBQ   CBQ  CBP   107.98  3.000
 C7L  HBQ   CBQ  NBB   107.49  3.000
 C7L  CBP   CBQ  NBB   108.47  3.000
 C7L  HBQ   CBQ  CAW   108.80  3.000
 C7L  CBP   CBQ  CAW   113.31  3.000
 C7L  NBB   CBQ  CAW   110.59  3.000
 C7L  HBR   CBR  CBV   111.19  3.000
 C7L  HBR   CBR  OBD   110.06  3.000
 C7L  CBV   CBR  OBD   110.32  3.000
 C7L  HBR   CBR  CAU   108.96  3.000
 C7L  CBV   CBR  CAU   101.63  3.000
 C7L  OBD   CBR  CAU   114.44  3.000
 C7L  HBS   CBS  CBV   109.62  3.000
 C7L  HBS   CBS  OBG   110.74  3.000
 C7L  CBV   CBS  OBG   112.79  3.000
 C7L  HBS   CBS  CAV   109.48  3.000
 C7L  CBV   CBS  CAV   102.02  3.000
 C7L  OBG   CBS  CAV   111.85  3.000
 C7L  HBU   CBU  CBV   114.40  3.000
 C7L  HBU   CBU  OBF   107.45  3.000
 C7L  CBV   CBU  OBF   107.75  3.000
 C7L  HBU   CBU  OBE   110.00  3.000
 C7L  CBV   CBU  OBE   107.01  3.000
 C7L  OBF   CBU  OBE   110.19  3.000
 C7L  HBV   CBV  CBU   111.98  3.000
 C7L  HBV   CBV  CBS   112.25  3.000
 C7L  CBU   CBV  CBS   102.18  3.000
 C7L  HBV   CBV  CBR   109.47  3.000
 C7L  CBU   CBV  CBR   104.20  3.000
 C7L  CBS   CBV  CBR   116.27  3.000
 C7L  NBT   SBW  CBK   109.00  3.000
 C7L  NBT   SBW  OAG   106.39  3.000
 C7L  CBK   SBW  OAG   106.56  3.000
 C7L  NBT   SBW  OAF   107.11  3.000
 C7L  CBK   SBW  OAF   108.04  3.000
 C7L  OAG   SBW  OAF   119.44  3.000
 C7L  SBW   NBT  CAY   119.53  3.000
 C7L  SBW   NBT  CAX   120.78  3.000
 C7L  CAY   NBT  CAX   119.35  3.000
 C7L  HNAA  NAZ  HNAZ  114.05  3.000
 C7L  HNAA  NAZ  CBM   118.11  3.000
 C7L  HNAZ  NAZ  CBM   118.11  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
 C7L  CONST_01  CBJ  CAN  CAL  CAK     0.00   0.0  0
 C7L  CONST_02  CBJ  CAO  CAM  CAK     0.00   0.0  0
 C7L  CONST_03  CAO  CAM  CAK  CAL     0.00   0.0  0
 C7L  CONST_04  CAO  CBJ  CAN  CAL     0.00   0.0  0
 C7L  CONST_05  CAN  CAL  CAK  CAM     0.00   0.0  0
 C7L  CONST_06  CAN  CBJ  CAO  CAM     0.00   0.0  0
 C7L  CONST_07  CBN  CBM  CAQ  CAP     0.00   0.0  0
 C7L  CONST_08  CBN  CAR  CBK  CAP     0.00   0.0  0
 C7L  CONST_09  CAR  CBK  CAP  CAQ     0.00   0.0  0
 C7L  CONST_10  CAR  CBN  CBM  CAQ     0.00   0.0  0
 C7L  CONST_11  CBM  CAQ  CAP  CBK     0.00   0.0  0
 C7L  CONST_12  CBM  CBN  CAR  CBK     0.00   0.0  0
 C7L  CONST_13  CAW  CBJ  CAN  CAL   180.00   0.0  0
 C7L  CONST_14  CAW  CBJ  CAO  CAM   180.00   0.0  0
 C7L  CONST_15  NAZ  CBM  CAQ  CAP   180.00   0.0  0
 C7L  CONST_16  SBW  CBK  CAP  CAQ   180.00   0.0  0
 C7L  CONST_17  NAZ  CBM  CBN  CAR   180.00   0.0  0
 C7L  CONST_18  SBW  CBK  CAR  CBN   180.00   0.0  0
 C7L  CONST_19  HAN  CAN  CAL  CAK   180.00   0.0  0
 C7L  CONST_20  HAO  CAO  CAM  CAK   180.00   0.0  0
 C7L  CONST_21  HAM  CAM  CAK  CAL   180.00   0.0  0
 C7L  CONST_22  HAL  CAL  CAK  CAM   180.00   0.0  0
 C7L  CONST_23  HAK  CAK  CAL  CAN   180.00   0.0  0
 C7L  CONST_24  HAR  CAR  CBK  CAP   180.00   0.0  0
 C7L  CONST_25  HBN  CBN  CBM  CAQ   180.00   0.0  0
 C7L  CONST_26  HAP  CAP  CBK  CAR   180.00   0.0  0
 C7L  CONST_27  HAQ  CAQ  CAP  CBK   180.00   0.0  0
 C7L  Var_01    HAU  CAU  OBE  CBU    84.25  30.0  1
 C7L  Var_02    HAV  CAV  OBF  CBU    83.09  30.0  1
 C7L  Var_03    CAP  CBK  SBW  OAF  -163.67  30.0  2
 C7L  Var_04    CBQ  CAW  CBJ  CAN    86.27  30.0  2
 C7L  Var_05    CBK  SBW  NBT  CAX    90.27  30.0  3
 C7L  Var_06    HAT  CAT  OBD  CBR    53.85  30.0  1
 C7L  Var_07    CAT  CAS  OBC  CAB  -176.70  30.0  1
 C7L  Var_08    NBT  CAX  CBO  CAC  -178.61  30.0  2
 C7L  Var_09    CBQ  NBB  CBI  OAE    12.16  30.0  2
 C7L  Var_10    CBP  CAY  NBT  CAX    83.79  30.0  1
 C7L  Var_11    CBO  CAX  NBT  CAY    99.67  30.0  1
 C7L  Var_12    OBD  CAT  CAS  OBC    63.79  30.0  3
 C7L  Var_13    HAD  CAD  CBO  CAC    60.63  30.0  3
 C7L  Var_14    HAC  CAC  CBO  CAD    57.70  30.0  3
 C7L  Var_15    HAB  CAB  OBC  CAS   -59.44  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
 C7L  chir_01  CBP  OAH  CAY  CBQ  positiv
 C7L  chir_02  CBQ  NBB  CAW  CBP  negativ
 C7L  chir_03  CBR  OBD  CAU  CBV  negativ
 C7L  chir_04  CBS  OBG  CBV  CAV  positiv
 C7L  chir_05  CBU  OBF  OBE  CBV  negativ
 C7L  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
 C7L  plan-1  CAK   0.020
 C7L  plan-1  CAL   0.020
 C7L  plan-1  CAM   0.020
 C7L  plan-1  CAN   0.020
 C7L  plan-1  CAO   0.020
 C7L  plan-1  CAW   0.020
 C7L  plan-1  CBJ   0.020
 C7L  plan-1  HAK   0.020
 C7L  plan-1  HAL   0.020
 C7L  plan-1  HAM   0.020
 C7L  plan-1  HAN   0.020
 C7L  plan-1  HAO   0.020
 C7L  plan-2  CAP   0.020
 C7L  plan-2  CAQ   0.020
 C7L  plan-2  CAR   0.020
 C7L  plan-2  CBK   0.020
 C7L  plan-2  CBM   0.020
 C7L  plan-2  CBN   0.020
 C7L  plan-2  SBW   0.020
 C7L  plan-2  HAQ   0.020
 C7L  plan-2  HAR   0.020
 C7L  plan-2  HBN   0.020
 C7L  plan-2  HAP   0.020
 C7L  plan-2  NAZ   0.020
 C7L  plan-3  CBM   0.020
 C7L  plan-3  HNAZ  0.020
 C7L  plan-3  HNAA  0.020
 C7L  plan-3  NAZ   0.020
 C7L  plan-4  OAE   0.020
 C7L  plan-4  NBB   0.020
 C7L  plan-4  OBG   0.020
 C7L  plan-4  CBI   0.020

