# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 05:50:31 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
#
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
 7O7  7O7  '(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate'  ligand  88  46  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7O7
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
 7O7  C1   C  CR5   0   0.317   8.1080  -0.3686   0.5294
 7O7  C2   C  CR56  0   0.388   6.0421  -0.7138  -0.1162
 7O7  C3   C  CR16  0  -0.312   4.8734  -1.4083  -0.4309
 7O7  C4   C  CR16  0  -0.243   3.7688  -0.7133  -0.8819
 7O7  C5   C  CR6   0  -0.200   3.8153   0.6766  -1.0161
 7O7  C6   C  CR16  0  -0.272   4.9682   1.3952  -0.7306
 7O7  C7   C  CR15  0   0.294  -8.6997   1.6046   0.1252
 7O7  N1   N  N     0  -0.463   7.1980  -1.2752   0.3434
 7O7  N2   N  NH1   0  -0.660   9.3468  -0.6106   0.9640
 7O7  C8   C  CH2   0  -0.156  -6.9003   1.6744   1.7960
 7O7  C06  C  CR16  0  -0.310  -3.7474  -2.8257  -1.4592
 7O7  C07  C  CR6   0   0.141  -2.5451  -2.6787  -0.7726
 7O7  C08  C  CR16  0  -0.291  -2.2365  -3.5926   0.2318
 7O7  C10  C  CH2   0  -0.447  -8.5450  -0.1274   2.0001
 7O7  C11  C  CH2   0  -0.149  -7.7675   0.3547  -1.5370
 7O7  C12  C  CH2   0  -0.273   1.4550   2.7475   0.7333
 7O7  C13  C  CH1   0  -0.258   2.6624   2.7380   1.6689
 7O7  C14  C  CH3   0  -0.654   2.5705   3.9408   2.6012
 7O7  C15  C  CH3   0  -0.659   2.7794   1.4390   2.4552
 7O7  C16  C  CH2   0  -0.368   0.4489   0.5348   0.0794
 7O7  C17  C  CH1   0   0.043  -0.9872   0.8616  -0.3383
 7O7  C19  C  CH1   0  -0.087  -1.9100  -0.3428  -0.1008
 7O7  C29  C  CH2   0  -0.511  11.1880  -2.2869   1.0791
 7O7  C32  C  CH2   0  -0.546  -1.6330  -1.5194  -1.0554
 7O7  C33  C  CR16  0  -0.235  -4.6289  -3.8504  -1.1400
 7O7  C34  C  CR16  0  -0.241  -3.1088  -4.6231   0.5489
 7O7  C35  C  CR16  0  -0.272  -4.3129  -4.7513  -0.1326
 7O7  C36  C  CH2   0  -0.480  10.0870  -2.9170   0.2833
 7O7  C39  C  CR56  0  -0.244   6.0631   0.6845  -0.2827
 7O7  C49  C  CR15  0   0.089  -6.6272  -0.5976   0.6749
 7O7  C59  C  C     0  -0.367  -7.8470  -0.5342  -0.2892
 7O7  C69  C  C     0  -0.316  -8.9244   0.1554   0.5588
 7O7  C79  C  CH1   0  -0.090   9.7664  -1.9192   1.3493
 7O7  C9   C  CR15  0  -0.354  -7.0517   0.1711   1.9369
 7O7  N11  N  N     0  -0.585   1.3707   1.6245  -0.1984
 7O7  N20  N  NH1   0  -0.667  -3.2853   0.0844  -0.2267
 7O7  O1   O  O2    0  -0.502  -7.5212   2.1878   0.6343
 7O7  O10  O  OS    0  -0.644   2.7383   2.9009  -1.8536
 7O7  O18  O  OH1   0  -0.673  -1.0899   1.3512  -1.6509
 7O7  O2   O  O     0  -0.497  -8.5448   1.5217  -1.2529
 7O7  O22  O  O     0  -0.500  -4.1162  -0.9797   1.6121
 7O7  O23  O  O2    0  -0.498  -5.4656  -0.0900   0.0400
 7O7  O9   O  OS    0  -0.662   1.6836   0.7025  -2.4925
 7O7  S1   S  S2    0   0.204   7.6314   1.2893   0.1567
 7O7  S8   S  S     0   1.383   2.3534   1.5437  -1.5023
 7O7  H1   H  HCR6  0   0.273   4.8396  -2.4844  -0.3270
 7O7  H2   H  HCR6  0   0.278   2.8741  -1.2636  -1.1396
 7O7  H3   H  HCR6  0   0.300   5.0128   2.4684  -0.8561
 7O7  H4   H  HCR5  0   0.232  -9.5536   2.2589   0.3315
 7O7  H5   H  HNH1  0   0.415   9.9446   0.1673   1.1944
 7O7  H6   H  HCH2  0   0.216  -7.3079   2.1470   2.6995
 7O7  H7   H  HCH2  0   0.235  -5.8505   1.9704   1.7347
 7O7  H9   H  HCR6  0   0.246  -3.9980  -2.1303  -2.2516
 7O7  H10  H  HCR6  0   0.241  -1.3034  -3.4935   0.7756
 7O7  H11  H  HCH2  0   0.250  -9.0691   0.4964   2.7272
 7O7  H12  H  HCH2  0   0.255  -8.7477  -1.1704   2.2541
 7O7  H13  H  HCH2  0   0.228  -6.7472   0.6274  -1.8108
 7O7  H14  H  HCH2  0   0.227  -8.2196  -0.1433  -2.3959
 7O7  H15  H  HCH2  0   0.255   0.5384   2.7109   1.3270
 7O7  H16  H  HCH2  0   0.267   1.4174   3.6874   0.1813
 7O7  H17  H  HCH1  0   0.231   3.5665   2.8546   1.0635
 7O7  H18  H  HCH3  0   0.220   1.6876   3.8717   3.2409
 7O7  H19  H  HCH3  0   0.235   3.4462   3.9975   3.2487
 7O7  H20  H  HCH3  0   0.230   2.5076   4.8777   2.0450
 7O7  H21  H  HCH3  0   0.232   2.8723   0.5697   1.8020
 7O7  H22  H  HCH3  0   0.237   3.6608   1.4574   3.0976
 7O7  H23  H  HCH3  0   0.218   1.9070   1.2893   3.0968
 7O7  H24  H  HCH2  0   0.282   0.4641   0.3232   1.1498
 7O7  H25  H  HCH2  0   0.266   0.8007  -0.3782  -0.4019
 7O7  H26  H  HCH1  0   0.248  -1.3503   1.6643   0.3135
 7O7  H27  H  HCH1  0   0.267  -1.7611  -0.6765   0.9286
 7O7  H28  H  HCH2  0   0.263  11.7000  -2.8797   1.8249
 7O7  H29  H  HCH2  0   0.263  11.8103  -1.5519   0.5837
 7O7  H30  H  HCH2  0   0.256  -0.5938  -1.8419  -0.9583
 7O7  H31  H  HCH2  0   0.254  -1.7704  -1.1846  -2.0869
 7O7  H32  H  HCR6  0   0.249  -5.5625  -3.9438  -1.6802
 7O7  H33  H  HCR6  0   0.250  -2.8511  -5.3269   1.3303
 7O7  H34  H  HCR6  0   0.251  -4.9982  -5.5511   0.1173
 7O7  H35  H  HCH2  0   0.259   9.9660  -2.6029  -0.7452
 7O7  H36  H  HCH2  0   0.259   9.8318  -3.9508   0.4748
 7O7  H37  H  HCR5  0   0.263  -6.4544  -1.6420   0.9467
 7O7  H38  H  H     0   0.276  -8.1322  -1.5477  -0.5707
 7O7  H39  H  H     0   0.264  -9.9408  -0.1399   0.2933
 7O7  H40  H  HCH1  0   0.274   9.3151  -2.2944   2.2626
 7O7  H41  H  HCR5  0   0.261  -6.5028  -0.1559   2.8215
 7O7  H42  H  HNH1  0   0.391  -3.5558   0.4609  -1.1236
 7O7  H44  H  HOH1  0   0.446  -0.4357   0.9197  -2.2135
 7O7  C21  C  C     0   0.766  -4.2710  -0.3927   0.5639

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
 7O7  C1   N1   aromatic  1.298  0.020  1.298
 7O7  C1   N2   single    1.335  0.020  1.335
 7O7  C1   S1   aromatic  1.765  0.020  1.765
 7O7  C2   C3   aromatic  1.395  0.020  1.395
 7O7  C2   N1   aromatic  1.365  0.020  1.365
 7O7  C2   C39  aromatic  1.408  0.020  1.408
 7O7  C3   C4   aromatic  1.381  0.020  1.381
 7O7  C4   C5   aromatic  1.397  0.020  1.397
 7O7  C5   C6   aromatic  1.388  0.020  1.388
 7O7  C5   S8   single    1.768  0.020  1.768
 7O7  C6   C39  aromatic  1.380  0.020  1.380
 7O7  C7   C69  single    1.529  0.020  1.529
 7O7  C7   O2   single    1.389  0.020  1.389
 7O7  N2   C79  single    1.427  0.020  1.427
 7O7  C8   C9   single    1.517  0.020  1.517
 7O7  C06  C07  aromatic  1.392  0.020  1.392
 7O7  C06  C33  aromatic  1.389  0.020  1.389
 7O7  C07  C08  aromatic  1.392  0.020  1.392
 7O7  C07  C32  single    1.502  0.020  1.502
 7O7  C08  C34  aromatic  1.387  0.020  1.387
 7O7  C10  C69  single    1.517  0.020  1.517
 7O7  C10  C9   single    1.524  0.020  1.524
 7O7  C11  C59  single    1.534  0.020  1.534
 7O7  C11  O2   single    1.431  0.020  1.431
 7O7  C12  C13  single    1.528  0.020  1.528
 7O7  C12  N11  single    1.462  0.020  1.462
 7O7  C13  C14  single    1.525  0.020  1.525
 7O7  C13  C15  single    1.523  0.020  1.523
 7O7  C16  C17  single    1.531  0.020  1.531
 7O7  C16  N11  single    1.454  0.020  1.454
 7O7  C17  C19  single    1.536  0.020  1.536
 7O7  C17  O18  single    1.405  0.020  1.405
 7O7  C19  C32  single    1.540  0.020  1.540
 7O7  C19  N20  single    1.446  0.020  1.446
 7O7  C21  N20  single    1.351  0.020  1.351
 7O7  C21  O22  double    1.211  0.020  1.211
 7O7  C21  O23  single    1.339  0.020  1.339
 7O7  C29  C36  single    1.498  0.020  1.498
 7O7  C29  C79  single    1.493  0.020  1.493
 7O7  C33  C35  aromatic  1.388  0.020  1.388
 7O7  C34  C35  aromatic  1.390  0.020  1.390
 7O7  C36  C79  single    1.495  0.020  1.495
 7O7  C39  S1   aromatic  1.737  0.020  1.737
 7O7  C49  C59  single    1.556  0.020  1.556
 7O7  C49  C9   single    1.538  0.020  1.538
 7O7  C49  O23  single    1.418  0.020  1.418
 7O7  C59  C69  single    1.535  0.020  1.535
 7O7  N11  S8   single    1.635  0.020  1.635
 7O7  O10  S8   double    1.454  0.020  1.454
 7O7  O9   S8   double    1.462  0.020  1.462
 7O7  C7   O1   single    1.410  0.020  1.410
 7O7  C3   H1   single    0.930  0.020  1.080
 7O7  C4   H2   single    0.930  0.020  1.080
 7O7  C6   H3   single    0.930  0.020  1.080
 7O7  C7   H4   single    0.970  0.020  1.090
 7O7  N2   H5   single    0.860  0.020  1.020
 7O7  C8   H6   single    0.970  0.020  1.090
 7O7  C8   H7   single    0.970  0.020  1.090
 7O7  C06  H9   single    0.930  0.020  1.080
 7O7  C08  H10  single    0.930  0.020  1.080
 7O7  C10  H11  single    0.970  0.020  1.090
 7O7  C10  H12  single    0.970  0.020  1.090
 7O7  C11  H13  single    0.970  0.020  1.090
 7O7  C11  H14  single    0.970  0.020  1.090
 7O7  C12  H15  single    0.970  0.020  1.090
 7O7  C12  H16  single    0.970  0.020  1.090
 7O7  C13  H17  single    0.970  0.020  1.090
 7O7  C14  H18  single    0.970  0.020  1.090
 7O7  C14  H19  single    0.970  0.020  1.090
 7O7  C14  H20  single    0.970  0.020  1.090
 7O7  C15  H21  single    0.970  0.020  1.090
 7O7  C15  H22  single    0.970  0.020  1.090
 7O7  C15  H23  single    0.970  0.020  1.090
 7O7  C16  H24  single    0.970  0.020  1.090
 7O7  C16  H25  single    0.970  0.020  1.090
 7O7  C17  H26  single    0.970  0.020  1.090
 7O7  C19  H27  single    0.970  0.020  1.090
 7O7  C29  H28  single    0.970  0.020  1.090
 7O7  C29  H29  single    0.970  0.020  1.090
 7O7  C32  H30  single    0.970  0.020  1.090
 7O7  C32  H31  single    0.970  0.020  1.090
 7O7  C33  H32  single    0.930  0.020  1.080
 7O7  C34  H33  single    0.930  0.020  1.080
 7O7  C35  H34  single    0.930  0.020  1.080
 7O7  C36  H35  single    0.970  0.020  1.090
 7O7  C36  H36  single    0.970  0.020  1.090
 7O7  C49  H37  single    0.970  0.020  1.090
 7O7  C59  H38  single    0.970  0.020  1.090
 7O7  C69  H39  single    0.970  0.020  1.090
 7O7  C79  H40  single    0.970  0.020  1.090
 7O7  C9   H41  single    0.970  0.020  1.090
 7O7  N20  H42  single    0.890  0.020  1.040
 7O7  O18  H44  single    0.850  0.020  0.980
 7O7  C8   O1   single    1.414  0.020  1.414

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
 7O7  S1   C1   N2   119.32  3.000
 7O7  S1   C1   N1   115.89  3.000
 7O7  N2   C1   N1   124.80  3.000
 7O7  C39  C2   N1   115.83  3.000
 7O7  C39  C2   C3   118.68  3.000
 7O7  N1   C2   C3   125.49  3.000
 7O7  H1   C3   C4   120.48  3.000
 7O7  H1   C3   C2   119.97  3.000
 7O7  C4   C3   C2   119.55  3.000
 7O7  H2   C4   C5   120.72  3.000
 7O7  H2   C4   C3   118.91  3.000
 7O7  C5   C4   C3   120.37  3.000
 7O7  S8   C5   C6   119.31  3.000
 7O7  S8   C5   C4   119.13  3.000
 7O7  C6   C5   C4   121.52  3.000
 7O7  H3   C6   C39  121.07  3.000
 7O7  H3   C6   C5   121.60  3.000
 7O7  C39  C6   C5   117.33  3.000
 7O7  H4   C7   O2   108.02  3.000
 7O7  H4   C7   O1   109.66  3.000
 7O7  O2   C7   O1   106.84  3.000
 7O7  H4   C7   C69  113.46  3.000
 7O7  O1   C7   C69  114.35  3.000
 7O7  O2   C7   C69  103.95  3.000
 7O7  C2   N1   C1   110.78  3.000
 7O7  H5   N2   C79  118.14  3.000
 7O7  H5   N2   C1   119.01  3.000
 7O7  C79  N2   C1   121.80  3.000
 7O7  H7   C8   H6   106.63  3.000
 7O7  H7   C8   O1   106.11  3.000
 7O7  H6   C8   O1   110.90  3.000
 7O7  O1   C8   C9   113.10  3.000
 7O7  H7   C8   C9   111.68  3.000
 7O7  H6   C8   C9   108.24  3.000
 7O7  H9   C06  C33  119.65  3.000
 7O7  H9   C06  C07  119.51  3.000
 7O7  C33  C06  C07  120.84  3.000
 7O7  C32  C07  C08  120.52  3.000
 7O7  C32  C07  C06  120.86  3.000
 7O7  C08  C07  C06  118.54  3.000
 7O7  H10  C08  C34  119.63  3.000
 7O7  H10  C08  C07  119.49  3.000
 7O7  C34  C08  C07  120.88  3.000
 7O7  H12  C10  H11  107.55  3.000
 7O7  H12  C10  C9   112.23  3.000
 7O7  H11  C10  C9   112.70  3.000
 7O7  H12  C10  C69  110.64  3.000
 7O7  H11  C10  C69  113.96  3.000
 7O7  C9   C10  C69   99.74  3.000
 7O7  H14  C11  H13  107.70  3.000
 7O7  H14  C11  O2   107.67  3.000
 7O7  H13  C11  O2   110.74  3.000
 7O7  H14  C11  C59  110.76  3.000
 7O7  H13  C11  C59  113.41  3.000
 7O7  O2   C11  C59  106.44  3.000
 7O7  H16  C12  H15  105.96  3.000
 7O7  H16  C12  N11  109.73  3.000
 7O7  H15  C12  N11  105.80  3.000
 7O7  H16  C12  C13  110.04  3.000
 7O7  H15  C12  C13  109.27  3.000
 7O7  N11  C12  C13  115.54  3.000
 7O7  H17  C13  C15  108.25  3.000
 7O7  H17  C13  C14  107.70  3.000
 7O7  C15  C13  C14  111.21  3.000
 7O7  H17  C13  C12  108.27  3.000
 7O7  C15  C13  C12  112.47  3.000
 7O7  C14  C13  C12  108.78  3.000
 7O7  H20  C14  H19  107.72  3.000
 7O7  H20  C14  H18  107.83  3.000
 7O7  H19  C14  H18  107.73  3.000
 7O7  H20  C14  C13  111.66  3.000
 7O7  H19  C14  C13  110.83  3.000
 7O7  H18  C14  C13  110.91  3.000
 7O7  H23  C15  H22  107.55  3.000
 7O7  H23  C15  H21  108.07  3.000
 7O7  H22  C15  H21  107.28  3.000
 7O7  H23  C15  C13  111.01  3.000
 7O7  H22  C15  C13  110.60  3.000
 7O7  H21  C15  C13  112.14  3.000
 7O7  H25  C16  H24  105.44  3.000
 7O7  H25  C16  N11  109.79  3.000
 7O7  H24  C16  N11  108.89  3.000
 7O7  H25  C16  C17  111.16  3.000
 7O7  H24  C16  C17  108.79  3.000
 7O7  N11  C16  C17  112.50  3.000
 7O7  H26  C17  O18  106.03  3.000
 7O7  H26  C17  C19  106.46  3.000
 7O7  O18  C17  C19  111.96  3.000
 7O7  H26  C17  C16  107.75  3.000
 7O7  O18  C17  C16  113.45  3.000
 7O7  C19  C17  C16  110.73  3.000
 7O7  H27  C19  N20  107.58  3.000
 7O7  H27  C19  C32  109.04  3.000
 7O7  N20  C19  C32  110.05  3.000
 7O7  H27  C19  C17  107.66  3.000
 7O7  N20  C19  C17  109.05  3.000
 7O7  C32  C19  C17  113.28  3.000
 7O7  H29  C29  H28  114.54  3.000
 7O7  H29  C29  C79  117.57  3.000
 7O7  H28  C29  C79  117.44  3.000
 7O7  H29  C29  C36  117.71  3.000
 7O7  H28  C29  C36  118.93  3.000
 7O7  C79  C29  C36   59.99  3.000
 7O7  H31  C32  H30  107.08  3.000
 7O7  H31  C32  C19  109.16  3.000
 7O7  H30  C32  C19  109.97  3.000
 7O7  H31  C32  C07  109.74  3.000
 7O7  H30  C32  C07  109.46  3.000
 7O7  C19  C32  C07  111.33  3.000
 7O7  H32  C33  C35  120.17  3.000
 7O7  H32  C33  C06  119.75  3.000
 7O7  C35  C33  C06  120.08  3.000
 7O7  H33  C34  C35  120.02  3.000
 7O7  H33  C34  C08  119.89  3.000
 7O7  C35  C34  C08  120.10  3.000
 7O7  H34  C35  C34  120.23  3.000
 7O7  H34  C35  C33  120.20  3.000
 7O7  C34  C35  C33  119.56  3.000
 7O7  H36  C36  H35  114.78  3.000
 7O7  H36  C36  C79  117.45  3.000
 7O7  H35  C36  C79  117.39  3.000
 7O7  H36  C36  C29  118.78  3.000
 7O7  H35  C36  C29  117.72  3.000
 7O7  C79  C36  C29   59.86  3.000
 7O7  S1   C39  C6   128.24  3.000
 7O7  S1   C39  C2   109.22  3.000
 7O7  C6   C39  C2   122.54  3.000
 7O7  H37  C49  O23  108.91  3.000
 7O7  H37  C49  C9   108.49  3.000
 7O7  O23  C49  C9   114.50  3.000
 7O7  H37  C49  C59  108.48  3.000
 7O7  O23  C49  C59  110.50  3.000
 7O7  C9   C49  C59  105.77  3.000
 7O7  H38  C59  C69  112.14  3.000
 7O7  H38  C59  C49  109.10  3.000
 7O7  C69  C59  C49  103.08  3.000
 7O7  H38  C59  C11  110.02  3.000
 7O7  C69  C59  C11  103.03  3.000
 7O7  C49  C59  C11  119.14  3.000
 7O7  H39  C69  C59  113.44  3.000
 7O7  H39  C69  C10  114.43  3.000
 7O7  C59  C69  C10  105.40  3.000
 7O7  H39  C69  C7   108.93  3.000
 7O7  C59  C69  C7    99.55  3.000
 7O7  C10  C69  C7   114.16  3.000
 7O7  H40  C79  C36  117.28  3.000
 7O7  H40  C79  C29  117.58  3.000
 7O7  C36  C79  C29   60.16  3.000
 7O7  H40  C79  N2   114.95  3.000
 7O7  C36  C79  N2   118.85  3.000
 7O7  C29  C79  N2   117.19  3.000
 7O7  H41  C9   C49  112.13  3.000
 7O7  H41  C9   C10  113.61  3.000
 7O7  C49  C9   C10  101.92  3.000
 7O7  H41  C9   C8   108.78  3.000
 7O7  C49  C9   C8   113.05  3.000
 7O7  C10  C9   C8   107.19  3.000
 7O7  S8   N11  C16  119.76  3.000
 7O7  S8   N11  C12  120.78  3.000
 7O7  C16  N11  C12  119.38  3.000
 7O7  H42  N20  C21  117.14  3.000
 7O7  H42  N20  C19  116.26  3.000
 7O7  C21  N20  C19  122.61  3.000
 7O7  C8   O1   C7   120.90  3.000
 7O7  H44  O18  C17  109.85  3.000
 7O7  C11  O2   C7   107.83  3.000
 7O7  C49  O23  C21  118.34  3.000
 7O7  C39  S1   C1    88.29  3.000
 7O7  O9   S8   O10  119.66  3.000
 7O7  O9   S8   N11  107.05  3.000
 7O7  O10  S8   N11  107.80  3.000
 7O7  O9   S8   C5   106.44  3.000
 7O7  O10  S8   C5   107.78  3.000
 7O7  N11  S8   C5   107.58  3.000
 7O7  O23  C21  O22  124.20  3.000
 7O7  O23  C21  N20  110.01  3.000
 7O7  O22  C21  N20  125.77  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
 7O7  CONST_01  C3   C2   N1   C1    180.00   0.0  0
 7O7  CONST_02  C39  C2   N1   C1      0.00   0.0  0
 7O7  CONST_03  C2   C39  S1   C1      0.00   0.0  0
 7O7  CONST_04  C6   C39  S1   C1    180.00   0.0  0
 7O7  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 7O7  CONST_06  S1   C1   N1   C2      0.00   0.0  0
 7O7  CONST_07  C5   C6   C39  C2      0.00   0.0  0
 7O7  CONST_08  C6   C39  C2   C3      0.00   0.0  0
 7O7  CONST_09  S1   C39  C2   C3    180.00   0.0  0
 7O7  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 7O7  CONST_11  N1   C2   C3   C4    180.00   0.0  0
 7O7  CONST_12  C39  C2   C3   C4      0.00   0.0  0
 7O7  CONST_13  C39  C6   C5   C4      0.00   0.0  0
 7O7  CONST_14  S1   C39  C6   C5    180.00   0.0  0
 7O7  CONST_15  N1   C2   C39  C6    180.00   0.0  0
 7O7  CONST_16  C39  S1   C1   N1      0.00   0.0  0
 7O7  CONST_17  S1   C39  C2   N1      0.00   0.0  0
 7O7  CONST_18  C34  C08  C07  C06     0.00   0.0  0
 7O7  CONST_19  C34  C35  C33  C06     0.00   0.0  0
 7O7  CONST_20  C35  C33  C06  C07     0.00   0.0  0
 7O7  CONST_21  C35  C34  C08  C07     0.00   0.0  0
 7O7  CONST_22  C33  C06  C07  C08     0.00   0.0  0
 7O7  CONST_23  C33  C35  C34  C08     0.00   0.0  0
 7O7  CONST_24  N2   C1   N1   C2    180.00   0.0  0
 7O7  CONST_25  S8   C5   C4   C3    180.00   0.0  0
 7O7  CONST_26  C39  S1   C1   N2    180.00   0.0  0
 7O7  CONST_27  C33  C06  C07  C32   180.00   0.0  0
 7O7  CONST_28  C34  C08  C07  C32   180.00   0.0  0
 7O7  CONST_29  S8   C5   C6   C39   180.00   0.0  0
 7O7  CONST_30  C79  N2   C1   N1      0.00   0.0  0
 7O7  CONST_31  S1   C1   N2   C79   180.00   0.0  0
 7O7  CONST_32  H2   C4   C3   C2    180.00   0.0  0
 7O7  CONST_33  H3   C6   C39  C2    180.00   0.0  0
 7O7  CONST_34  H1   C3   C4   C5    180.00   0.0  0
 7O7  CONST_35  H10  C08  C07  C06   180.00   0.0  0
 7O7  CONST_36  H34  C35  C33  C06   180.00   0.0  0
 7O7  CONST_37  H32  C33  C06  C07   180.00   0.0  0
 7O7  CONST_38  H33  C34  C08  C07   180.00   0.0  0
 7O7  CONST_39  H9   C06  C07  C08   180.00   0.0  0
 7O7  CONST_40  H5   N2   C1   N1    180.00   0.0  0
 7O7  Var_01    C59  C11  O2   C7     18.73  30.0  1
 7O7  Var_02    C9   C8   O1   C7     33.12  30.0  3
 7O7  Var_03    C29  C79  N2   C1    146.24  30.0  3
 7O7  Var_04    C36  C29  C79  N2   -109.31  30.0  1
 7O7  Var_05    N11  S8   C5   C4     76.49  30.0  2
 7O7  Var_06    C19  C32  C07  C06    93.18  30.0  2
 7O7  Var_07    C12  N11  S8   C5     89.95  30.0  2
 7O7  Var_08    N20  C21  O23  C49   175.19  30.0  1
 7O7  Var_09    C17  C16  N11  C12    81.16  30.0  1
 7O7  Var_10    N11  C12  C13  C14  -177.95  30.0  2
 7O7  Var_11    H18  C14  C13  C12    63.49  30.0  3
 7O7  Var_12    H21  C15  C13  C12    59.19  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
 7O7  chir_01  C7   C69  O2   O1   positiv
 7O7  chir_02  C17  C16  C19  O18  positiv
 7O7  chir_03  C19  N20  C32  C17  negativ
 7O7  chir_04  C49  O23  C9   C59  negativ
 7O7  chir_05  C59  C69  C49  C11  positiv
 7O7  chir_06  C69  C7   C10  C59  positiv
 7O7  chir_08  C9   C8   C10  C49  negativ
 7O7  chir_09  C79  N2   C29  C36  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
 7O7  plan-1  C06  0.020
 7O7  plan-1  C07  0.020
 7O7  plan-1  C08  0.020
 7O7  plan-1  C32  0.020
 7O7  plan-1  C33  0.020
 7O7  plan-1  C34  0.020
 7O7  plan-1  C35  0.020
 7O7  plan-1  H9   0.020
 7O7  plan-1  H10  0.020
 7O7  plan-1  H32  0.020
 7O7  plan-1  H33  0.020
 7O7  plan-1  H34  0.020
 7O7  plan-2  C1   0.020
 7O7  plan-2  C2   0.020
 7O7  plan-2  C3   0.020
 7O7  plan-2  C4   0.020
 7O7  plan-2  C5   0.020
 7O7  plan-2  C6   0.020
 7O7  plan-2  N1   0.020
 7O7  plan-2  N2   0.020
 7O7  plan-2  C39  0.020
 7O7  plan-2  S1   0.020
 7O7  plan-2  S8   0.020
 7O7  plan-2  H1   0.020
 7O7  plan-2  H2   0.020
 7O7  plan-2  H3   0.020
 7O7  plan-3  C1   0.020
 7O7  plan-3  N2   0.020
 7O7  plan-3  C79  0.020
 7O7  plan-3  H5   0.020
 7O7  plan-4  N20  0.020
 7O7  plan-4  O22  0.020
 7O7  plan-4  O23  0.020
 7O7  plan-4  C21  0.020

