# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 17:23:44 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C[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
 G6R  G6R  N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide  ligand  90  48  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G6R
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
 G6R  C06  C  CR16  0  -0.480  14.6524  21.9689  14.5352
 G6R  C07  C  CR6   0   0.179  13.7347  22.7615  15.2232
 G6R  C08  C  CR16  0  -0.499  12.3738  22.5860  14.9937
 G6R  C1   C  CR5   0   0.325  23.2333  28.0838  14.8977
 G6R  C10  C  CH2   0  -0.420  13.3925  16.3079  18.8708
 G6R  C11  C  CH2   0  -0.165  12.9035  18.9318  16.4484
 G6R  C12  C  CH2   0  -0.283  18.7700  24.8314  18.9723
 G6R  C13  C  CH1   0  -0.259  18.3544  24.2502  20.3221
 G6R  C14  C  CH3   0  -0.658  18.3476  22.7281  20.3011
 G6R  C15  C  CH3   0  -0.650  19.2987  24.7810  21.3955
 G6R  C16  C  CH2   0  -0.366  16.5537  25.1736  17.8988
 G6R  C17  C  CH1   0   0.059  15.4142  24.2702  18.3972
 G6R  C19  C  CH1   0  -0.089  14.9644  23.2105  17.3871
 G6R  C2   C  CR56  0   0.371  21.1358  27.4637  15.0105
 G6R  C29  C  CH2   0  -0.485  26.1691  28.2413  16.2201
 G6R  C3   C  CR16  0  -0.315  19.7512  27.5086  14.8354
 G6R  C32  C  CH2   0  -0.538  14.1996  23.8053  16.2005
 G6R  C33  C  CR6   0   0.566  14.1842  21.0336  13.6355
 G6R  C34  C  CR6   0   0.564  11.9593  21.6387  14.0766
 G6R  C35  C  CR16  0  -0.575  12.8398  20.8427  13.3742
 G6R  C36  C  CH2   0  -0.496  26.6543  29.3315  15.3203
 G6R  C39  C  CR56  0  -0.225  21.7041  26.3459  15.6516
 G6R  C4   C  CR16  0  -0.240  18.9753  26.4584  15.2803
 G6R  C49  C  CR15  0  -0.204  13.9542  18.6151  18.8262
 G6R  C5   C  CR6   0  -0.209  19.5679  25.3601  15.9117
 G6R  C59  C  C     0  -0.276  13.8351  18.1488  17.3504
 G6R  C6   C  CR16  0  -0.272  20.9412  25.2878  16.1068
 G6R  C69  C  C     0  -0.366  13.1067  16.8015  17.4590
 G6R  C7   C  CR15  0   0.322  11.6202  17.2184  17.3419
 G6R  C79  C  CH1   0  -0.127  25.6423  28.3575  14.8173
 G6R  C9   C  CR15  0  -0.308  13.1236  17.6011  19.6389
 G6R  F1   F  F     0  -0.310  15.0654  20.2696  12.9757
 G6R  F2   F  F     0  -0.310  10.6466  21.4816  13.8601
 G6R  N1   N  N     0  -0.465  22.0150  28.4195  14.5969
 G6R  N2   N  NH1   0  -0.637  24.3106  28.8252  14.6268
 G6R  N20  N  NH1   0  -0.639  14.1617  22.1940  18.0333
 G6R  O1   O  O2    0  -0.487  10.9479  17.1944  18.5569
 G6R  O18  O  OH1   0  -0.669  14.2882  25.0483  18.7283
 G6R  O2   O  O     0  -0.501  11.5955  18.5167  16.7971
 G6R  O22  O  O     0  -0.491  15.8280  20.6881  18.2695
 G6R  C23  C  CH2   0  -0.624  13.6593  20.0822  19.1022
 G6R  S1   S  S2    0   0.191  23.4307  26.5420  15.7258
 G6R  S8   S  S     0   1.371  18.5338  24.0341  16.4588
 G6R  H1   H  HCR6  0   0.278  15.7175  22.0893  14.6871
 G6R  H2   H  HCR6  0   0.275  11.6423  23.1862  15.5198
 G6R  H3   H  HCH2  0   0.244  12.7710  15.4663  19.1824
 G6R  H4   H  HCH2  0   0.244  14.4358  15.9996  18.9679
 G6R  H5   H  HCH2  0   0.225  12.9636  20.0174  16.5504
 G6R  H6   H  HCH2  0   0.219  13.1192  18.6959  15.3993
 G6R  H7   H  HCH2  0   0.259  19.7672  24.4544  18.7377
 G6R  H8   H  HCH2  0   0.252  18.8531  25.9218  19.0453
 G6R  H9   H  HCH1  0   0.233  17.3480  24.6098  20.5626
 G6R  H10  H  HCH3  0   0.228  18.0250  22.3289  21.2634
 G6R  H11  H  HCH3  0   0.232  17.6816  22.3289  19.5366
 G6R  H12  H  HCH3  0   0.217  19.3501  22.3422  20.1008
 G6R  H13  H  HCH3  0   0.234  19.0139  24.4096  22.3803
 G6R  H14  H  HCH3  0   0.219  20.3265  24.4628  21.2069
 G6R  H15  H  HCH3  0   0.229  19.2885  25.8715  21.4366
 G6R  H16  H  HCH2  0   0.270  16.6394  26.0216  18.5849
 G6R  H17  H  HCH2  0   0.277  16.3121  25.6049  16.9263
 G6R  H18  H  HCH1  0   0.237  15.7817  23.7264  19.2771
 G6R  H19  H  HCH1  0   0.264  15.8566  22.7054  17.0220
 G6R  H20  H  HCH2  0   0.267  25.5055  28.5172  17.0294
 G6R  H21  H  HCH2  0   0.266  26.8272  27.4104  16.4355
 G6R  H22  H  HCR6  0   0.270  19.2970  28.3567  14.3407
 G6R  H23  H  HCH2  0   0.271  14.8477  24.5160  15.6855
 G6R  H24  H  HCH2  0   0.264  13.3357  24.3683  16.5558
 G6R  H25  H  HCR6  0   0.299  12.4979  20.1030  12.6624
 G6R  H26  H  HCH2  0   0.266  27.6528  29.2649  14.9102
 G6R  H27  H  HCH2  0   0.265  26.3152  30.3389  15.5252
 G6R  H28  H  HCR6  0   0.282  17.9058  26.4910  15.1219
 G6R  H29  H  HCR5  0   0.250  14.9909  18.4439  19.1261
 G6R  H30  H  H     0   0.256  14.8206  18.0602  16.8921
 G6R  H31  H  HCR6  0   0.294  21.3982  24.4323  16.5855
 G6R  H32  H  H     0   0.257  13.3717  16.0996  16.6671
 G6R  H33  H  HCR5  0   0.222  11.0555  16.5387  16.6960
 G6R  H34  H  HCH1  0   0.282  25.9825  27.6176  14.0977
 G6R  H37  H  HCR5  0   0.250  13.4688  17.5753  20.6749
 G6R  H38  H  HNH1  0   0.410  24.1570  29.6474  14.0608
 G6R  H39  H  HNH1  0   0.397  13.1927  22.3998  18.2218
 G6R  H40  H  HOH1  0   0.457  14.4932  25.5756  19.5070
 G6R  H41  H  HCH2  0   0.285  13.7323  20.2608  20.1811
 G6R  H42  H  HCH2  0   0.256  12.6409  20.3587  18.8211
 G6R  N11  N  N     0  -0.570  17.8482  24.4957  17.8846
 G6R  C21  C  C     0   0.579  14.6559  21.0053  18.4278
 G6R  C8   C  CH2   0  -0.179  11.6066  17.8266  19.6455
 G6R  O10  O  OS    0  -0.644  19.3882  22.8912  16.7379
 G6R  O9   O  OS    0  -0.645  17.4576  23.8952  15.4870
 G6R  H35  H  HCH2  0   0.232  11.1826  17.3703  20.5418
 G6R  H36  H  HCH2  0   0.219  11.3534  18.8916  19.6845

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
 G6R  F1   C33  single    1.340  0.020  1.340
 G6R  C35  C33  aromatic  1.383  0.020  1.383
 G6R  C35  C34  aromatic  1.379  0.020  1.379
 G6R  C33  C06  aromatic  1.380  0.020  1.380
 G6R  F2   C34  single    1.340  0.020  1.340
 G6R  C34  C08  aromatic  1.382  0.020  1.382
 G6R  C06  C07  aromatic  1.394  0.020  1.394
 G6R  C3   C4   aromatic  1.379  0.020  1.379
 G6R  C3   C2   aromatic  1.396  0.020  1.396
 G6R  N1   C2   aromatic  1.363  0.020  1.363
 G6R  N1   C1   aromatic  1.299  0.020  1.299
 G6R  C08  C07  aromatic  1.391  0.020  1.391
 G6R  C4   C5   aromatic  1.399  0.020  1.399
 G6R  C07  C32  single    1.504  0.020  1.504
 G6R  C2   C39  aromatic  1.408  0.020  1.408
 G6R  O9   S8   double    1.457  0.020  1.457
 G6R  N2   C1   single    1.336  0.020  1.336
 G6R  N2   C79  single    1.424  0.020  1.424
 G6R  C1   S1   aromatic  1.761  0.020  1.761
 G6R  C5   C6   aromatic  1.389  0.020  1.389
 G6R  C5   S8   single    1.768  0.020  1.768
 G6R  C79  C36  single    1.492  0.020  1.492
 G6R  C79  C29  single    1.503  0.020  1.503
 G6R  C39  C6   aromatic  1.382  0.020  1.382
 G6R  C39  S1   aromatic  1.739  0.020  1.739
 G6R  C32  C19  single    1.532  0.020  1.532
 G6R  S8   O10  double    1.454  0.020  1.454
 G6R  S8   N11  single    1.648  0.020  1.648
 G6R  C36  C29  single    1.495  0.020  1.495
 G6R  C19  N20  single    1.447  0.020  1.447
 G6R  C19  C17  single    1.532  0.020  1.532
 G6R  C11  C59  single    1.515  0.020  1.515
 G6R  C11  O2   single    1.416  0.020  1.416
 G6R  C59  C69  single    1.535  0.020  1.535
 G6R  C59  C49  single    1.552  0.020  1.552
 G6R  N11  C16  single    1.461  0.020  1.461
 G6R  N11  C12  single    1.465  0.020  1.465
 G6R  C16  C17  single    1.537  0.020  1.537
 G6R  O22  C21  double    1.225  0.020  1.225
 G6R  N20  C21  single    1.346  0.020  1.346
 G6R  C69  C10  single    1.523  0.020  1.523
 G6R  C69  C7   single    1.548  0.020  1.548
 G6R  C17  O18  single    1.408  0.020  1.408
 G6R  C21  C23  single    1.517  0.020  1.517
 G6R  C49  C23  single    1.522  0.020  1.522
 G6R  C49  C9   single    1.542  0.020  1.542
 G6R  O2   C7   single    1.408  0.020  1.408
 G6R  C12  C13  single    1.527  0.020  1.527
 G6R  C10  C9   single    1.528  0.020  1.528
 G6R  C7   O1   single    1.389  0.020  1.389
 G6R  C9   C8   single    1.534  0.020  1.534
 G6R  C14  C13  single    1.522  0.020  1.522
 G6R  C13  C15  single    1.525  0.020  1.525
 G6R  O1   C8   single    1.421  0.020  1.421
 G6R  C06  H1   single    0.930  0.020  1.080
 G6R  C08  H2   single    0.930  0.020  1.080
 G6R  C10  H3   single    0.970  0.020  1.090
 G6R  C10  H4   single    0.970  0.020  1.090
 G6R  C11  H5   single    0.970  0.020  1.090
 G6R  C11  H6   single    0.970  0.020  1.090
 G6R  C12  H7   single    0.970  0.020  1.090
 G6R  C12  H8   single    0.970  0.020  1.090
 G6R  C13  H9   single    0.970  0.020  1.090
 G6R  C14  H10  single    0.970  0.020  1.090
 G6R  C14  H11  single    0.970  0.020  1.090
 G6R  C14  H12  single    0.970  0.020  1.090
 G6R  C15  H13  single    0.970  0.020  1.090
 G6R  C15  H14  single    0.970  0.020  1.090
 G6R  C15  H15  single    0.970  0.020  1.090
 G6R  C16  H16  single    0.970  0.020  1.090
 G6R  C16  H17  single    0.970  0.020  1.090
 G6R  C17  H18  single    0.970  0.020  1.090
 G6R  C19  H19  single    0.970  0.020  1.090
 G6R  C29  H20  single    0.970  0.020  1.090
 G6R  C29  H21  single    0.970  0.020  1.090
 G6R  C3   H22  single    0.930  0.020  1.080
 G6R  C32  H23  single    0.970  0.020  1.090
 G6R  C32  H24  single    0.970  0.020  1.090
 G6R  C35  H25  single    0.930  0.020  1.080
 G6R  C36  H26  single    0.970  0.020  1.090
 G6R  C36  H27  single    0.970  0.020  1.090
 G6R  C4   H28  single    0.930  0.020  1.080
 G6R  C49  H29  single    0.970  0.020  1.090
 G6R  C59  H30  single    0.970  0.020  1.090
 G6R  C6   H31  single    0.930  0.020  1.080
 G6R  C69  H32  single    0.970  0.020  1.090
 G6R  C7   H33  single    0.970  0.020  1.090
 G6R  C79  H34  single    0.970  0.020  1.090
 G6R  C8   H35  single    0.970  0.020  1.090
 G6R  C8   H36  single    0.970  0.020  1.090
 G6R  C9   H37  single    0.970  0.020  1.090
 G6R  N2   H38  single    0.860  0.020  1.020
 G6R  N20  H39  single    0.860  0.020  1.020
 G6R  O18  H40  single    0.850  0.020  0.980
 G6R  C23  H41  single    0.970  0.020  1.090
 G6R  C23  H42  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
 G6R  H1   C06  C33  120.05  3.000
 G6R  H1   C06  C07  121.01  3.000
 G6R  C33  C06  C07  118.94  3.000
 G6R  C32  C07  C08  119.82  3.000
 G6R  C32  C07  C06  120.79  3.000
 G6R  C08  C07  C06  119.39  3.000
 G6R  H2   C08  C34  119.99  3.000
 G6R  H2   C08  C07  120.72  3.000
 G6R  C34  C08  C07  119.29  3.000
 G6R  S1   C1   N2   119.40  3.000
 G6R  S1   C1   N1   116.12  3.000
 G6R  N2   C1   N1   124.48  3.000
 G6R  H4   C10  H3   107.51  3.000
 G6R  H4   C10  C9   111.24  3.000
 G6R  H3   C10  C9   114.13  3.000
 G6R  H4   C10  C69  110.68  3.000
 G6R  H3   C10  C69  114.06  3.000
 G6R  C9   C10  C69   99.13  3.000
 G6R  H6   C11  H5   107.00  3.000
 G6R  H6   C11  O2   110.75  3.000
 G6R  H5   C11  O2   108.62  3.000
 G6R  H6   C11  C59  109.72  3.000
 G6R  H5   C11  C59  115.11  3.000
 G6R  O2   C11  C59  105.65  3.000
 G6R  H8   C12  H7   106.78  3.000
 G6R  H8   C12  N11  108.97  3.000
 G6R  H7   C12  N11  109.64  3.000
 G6R  H8   C12  C13  109.90  3.000
 G6R  H7   C12  C13  107.89  3.000
 G6R  N11  C12  C13  113.44  3.000
 G6R  H9   C13  C15  107.46  3.000
 G6R  H9   C13  C14  109.10  3.000
 G6R  C15  C13  C14  111.13  3.000
 G6R  H9   C13  C12  108.61  3.000
 G6R  C15  C13  C12  108.73  3.000
 G6R  C14  C13  C12  111.69  3.000
 G6R  H12  C14  H11  107.63  3.000
 G6R  H12  C14  H10  107.69  3.000
 G6R  H11  C14  H10  107.71  3.000
 G6R  H12  C14  C13  110.58  3.000
 G6R  H11  C14  C13  112.25  3.000
 G6R  H10  C14  C13  110.80  3.000
 G6R  H15  C15  H14  107.84  3.000
 G6R  H15  C15  H13  107.70  3.000
 G6R  H14  C15  H13  107.61  3.000
 G6R  H15  C15  C13  111.62  3.000
 G6R  H14  C15  C13  111.08  3.000
 G6R  H13  C15  C13  110.82  3.000
 G6R  H17  C16  H16  105.66  3.000
 G6R  H17  C16  N11  111.77  3.000
 G6R  H16  C16  N11  107.23  3.000
 G6R  H17  C16  C17  110.93  3.000
 G6R  H16  C16  C17  108.07  3.000
 G6R  N11  C16  C17  112.78  3.000
 G6R  H18  C17  O18  110.67  3.000
 G6R  H18  C17  C19  106.52  3.000
 G6R  O18  C17  C19  107.61  3.000
 G6R  H18  C17  C16  107.63  3.000
 G6R  O18  C17  C16  110.14  3.000
 G6R  C19  C17  C16  114.24  3.000
 G6R  H19  C19  N20  106.17  3.000
 G6R  H19  C19  C32  109.24  3.000
 G6R  N20  C19  C32  109.98  3.000
 G6R  H19  C19  C17  107.55  3.000
 G6R  N20  C19  C17  110.76  3.000
 G6R  C32  C19  C17  112.89  3.000
 G6R  N1   C2   C39  115.75  3.000
 G6R  C39  C2   C3   118.86  3.000
 G6R  N1   C2   C3   125.38  3.000
 G6R  H21  C29  H20  114.83  3.000
 G6R  H21  C29  C79  117.29  3.000
 G6R  H20  C29  C79  117.60  3.000
 G6R  H21  C29  C36  118.86  3.000
 G6R  H20  C29  C36  117.60  3.000
 G6R  C79  C29  C36   59.70  3.000
 G6R  H22  C3   C4   120.54  3.000
 G6R  H22  C3   C2   119.93  3.000
 G6R  C4   C3   C2   119.53  3.000
 G6R  H24  C32  H23  106.74  3.000
 G6R  H24  C32  C19  110.09  3.000
 G6R  H23  C32  C19  108.78  3.000
 G6R  H24  C32  C07  108.97  3.000
 G6R  H23  C32  C07  109.21  3.000
 G6R  C19  C32  C07  112.85  3.000
 G6R  F1   C33  C35  117.88  3.000
 G6R  C35  C33  C06  123.15  3.000
 G6R  F1   C33  C06  118.98  3.000
 G6R  F2   C34  C35  118.40  3.000
 G6R  F2   C34  C08  118.78  3.000
 G6R  C35  C34  C08  122.82  3.000
 G6R  H25  C35  C34  121.86  3.000
 G6R  H25  C35  C33  121.73  3.000
 G6R  C34  C35  C33  116.41  3.000
 G6R  H27  C36  H26  114.72  3.000
 G6R  H27  C36  C79  117.32  3.000
 G6R  H26  C36  C79  117.27  3.000
 G6R  H27  C36  C29  117.60  3.000
 G6R  H26  C36  C29  118.89  3.000
 G6R  C79  C36  C29   60.43  3.000
 G6R  S1   C39  C6   128.35  3.000
 G6R  S1   C39  C2   109.30  3.000
 G6R  C6   C39  C2   122.34  3.000
 G6R  H28  C4   C5   120.58  3.000
 G6R  H28  C4   C3   119.08  3.000
 G6R  C5   C4   C3   120.33  3.000
 G6R  H29  C49  C23  106.57  3.000
 G6R  H29  C49  C9   105.27  3.000
 G6R  C23  C49  C9   115.71  3.000
 G6R  H29  C49  C59  106.66  3.000
 G6R  C9   C49  C59  105.20  3.000
 G6R  C23  C49  C59  116.57  3.000
 G6R  S8   C5   C6   119.71  3.000
 G6R  S8   C5   C4   118.73  3.000
 G6R  C6   C5   C4   121.55  3.000
 G6R  H30  C59  C69  112.78  3.000
 G6R  H30  C59  C49  110.76  3.000
 G6R  C69  C59  C49  103.46  3.000
 G6R  H30  C59  C11  110.34  3.000
 G6R  C49  C59  C11  117.26  3.000
 G6R  C69  C59  C11  101.77  3.000
 G6R  H31  C6   C5   121.40  3.000
 G6R  H31  C6   C39  121.21  3.000
 G6R  C5   C6   C39  117.38  3.000
 G6R  H32  C69  C7   110.59  3.000
 G6R  H32  C69  C59  113.45  3.000
 G6R  C7   C69  C59  102.35  3.000
 G6R  H32  C69  C10  114.76  3.000
 G6R  C7   C69  C10  109.73  3.000
 G6R  C59  C69  C10  105.13  3.000
 G6R  H33  C7   O2   109.58  3.000
 G6R  H33  C7   O1   104.82  3.000
 G6R  O2   C7   O1   110.24  3.000
 G6R  H33  C7   C69  111.89  3.000
 G6R  O1   C7   C69  113.20  3.000
 G6R  O2   C7   C69  107.12  3.000
 G6R  H34  C79  N2   115.32  3.000
 G6R  H34  C79  C36  117.09  3.000
 G6R  N2   C79  C36  117.71  3.000
 G6R  H34  C79  C29  117.11  3.000
 G6R  C36  C79  C29   59.87  3.000
 G6R  N2   C79  C29  118.55  3.000
 G6R  H37  C9   C8   108.18  3.000
 G6R  H37  C9   C49  110.19  3.000
 G6R  C8   C9   C49  116.00  3.000
 G6R  H37  C9   C10  113.65  3.000
 G6R  C8   C9   C10  107.50  3.000
 G6R  C49  C9   C10  101.35  3.000
 G6R  C2   N1   C1   110.70  3.000
 G6R  H38  N2   C79  118.98  3.000
 G6R  H38  N2   C1   116.29  3.000
 G6R  C79  N2   C1   123.01  3.000
 G6R  H39  N20  C21  118.57  3.000
 G6R  H39  N20  C19  118.23  3.000
 G6R  C21  N20  C19  123.18  3.000
 G6R  C8   O1   C7   115.99  3.000
 G6R  H40  O18  C17  108.82  3.000
 G6R  C7   O2   C11  110.45  3.000
 G6R  H42  C23  H41  105.91  3.000
 G6R  H42  C23  C49  112.22  3.000
 G6R  H41  C23  C49  108.83  3.000
 G6R  H42  C23  C21  110.13  3.000
 G6R  H41  C23  C21  107.15  3.000
 G6R  C49  C23  C21  112.26  3.000
 G6R  C39  S1   C1    88.13  3.000
 G6R  O9   S8   O10  119.16  3.000
 G6R  O10  S8   N11  107.37  3.000
 G6R  O9   S8   N11  107.25  3.000
 G6R  N11  S8   C5   107.51  3.000
 G6R  O10  S8   C5   107.77  3.000
 G6R  O9   S8   C5   107.29  3.000
 G6R  S8   N11  C16  120.46  3.000
 G6R  C16  N11  C12  116.36  3.000
 G6R  S8   N11  C12  116.41  3.000
 G6R  C23  C21  O22  121.92  3.000
 G6R  C23  C21  N20  115.24  3.000
 G6R  O22  C21  N20  122.83  3.000
 G6R  H36  C8   H35  106.70  3.000
 G6R  H36  C8   O1   110.66  3.000
 G6R  H35  C8   O1   105.25  3.000
 G6R  H36  C8   C9   111.82  3.000
 G6R  H35  C8   C9   109.04  3.000
 G6R  O1   C8   C9   112.95  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
 G6R  CONST_01  C34  C35  C33  C06     0.00   0.0  0
 G6R  CONST_02  C34  C08  C07  C06     0.00   0.0  0
 G6R  CONST_03  C35  C33  C06  C07     0.00   0.0  0
 G6R  CONST_04  C35  C34  C08  C07     0.00   0.0  0
 G6R  CONST_05  C33  C35  C34  C08     0.00   0.0  0
 G6R  CONST_06  C33  C06  C07  C08     0.00   0.0  0
 G6R  CONST_07  C3   C2   N1   C1    180.00   0.0  0
 G6R  CONST_08  C39  C2   N1   C1      0.00   0.0  0
 G6R  CONST_09  C2   C39  S1   C1      0.00   0.0  0
 G6R  CONST_10  C6   C39  S1   C1    180.00   0.0  0
 G6R  CONST_11  C5   C4   C3   C2      0.00   0.0  0
 G6R  CONST_12  S1   C1   N1   C2      0.00   0.0  0
 G6R  CONST_13  C5   C6   C39  C2      0.00   0.0  0
 G6R  CONST_14  C6   C5   C4   C3      0.00   0.0  0
 G6R  CONST_15  C6   C39  C2   C3      0.00   0.0  0
 G6R  CONST_16  S1   C39  C2   C3    180.00   0.0  0
 G6R  CONST_17  C4   C3   C2   C39     0.00   0.0  0
 G6R  CONST_18  C4   C5   C6   C39     0.00   0.0  0
 G6R  CONST_19  N1   C1   S1   C39     0.00   0.0  0
 G6R  CONST_20  N1   C2   C3   C4    180.00   0.0  0
 G6R  CONST_21  S1   C39  C6   C5    180.00   0.0  0
 G6R  CONST_22  N1   C2   C39  C6    180.00   0.0  0
 G6R  CONST_23  S1   C39  C2   N1      0.00   0.0  0
 G6R  CONST_24  F1   C33  C06  C07   180.00   0.0  0
 G6R  CONST_25  F2   C34  C08  C07   180.00   0.0  0
 G6R  CONST_26  N2   C1   N1   C2    180.00   0.0  0
 G6R  CONST_27  S8   C5   C4   C3    180.00   0.0  0
 G6R  CONST_28  C33  C06  C07  C32   180.00   0.0  0
 G6R  CONST_29  C34  C08  C07  C32   180.00   0.0  0
 G6R  CONST_30  F2   C34  C35  C33   180.00   0.0  0
 G6R  CONST_31  F1   C33  C35  C34   180.00   0.0  0
 G6R  CONST_32  S8   C5   C6   C39   180.00   0.0  0
 G6R  CONST_33  N2   C1   S1   C39   180.00   0.0  0
 G6R  CONST_34  N1   C1   N2   C79   180.00   0.0  0
 G6R  CONST_35  S1   C1   N2   C79     0.00   0.0  0
 G6R  CONST_36  H25  C35  C33  C06   180.00   0.0  0
 G6R  CONST_37  H2   C08  C07  C06   180.00   0.0  0
 G6R  CONST_38  H1   C06  C07  C08   180.00   0.0  0
 G6R  CONST_39  H28  C4   C3   C2    180.00   0.0  0
 G6R  CONST_40  H31  C6   C39  C2    180.00   0.0  0
 G6R  CONST_41  H22  C3   C2   C39   180.00   0.0  0
 G6R  CONST_42  H38  N2   C1   N1      0.00   0.0  0
 G6R  CONST_43  O22  C21  N20  C19     0.00   0.0  0
 G6R  CONST_44  C23  C21  N20  C19   180.00   0.0  0
 G6R  CONST_45  H39  N20  C21  O22   180.00   0.0  0
 G6R  Var_01    C9   C8   O1   C7    -38.16  30.0  3
 G6R  Var_02    C36  C79  N2   C1   -142.36  30.0  3
 G6R  Var_03    N2   C79  C36  C29   108.63  30.0  1
 G6R  Var_04    H5   C11  O2   C7   -149.86  30.0  1
 G6R  Var_05    C19  C32  C07  C06   -62.47  30.0  2
 G6R  Var_06    O9   S8   C5   C4     35.43  30.0  2
 G6R  Var_07    C5   S8   N11  C12   -58.68  30.0  1
 G6R  Var_08    O22  C21  C23  C49   -32.97  30.0  1
 G6R  Var_09    C17  C16  N11  C12  -103.19  30.0  3
 G6R  Var_10    S8   N11  C12  C13  -136.32  30.0  2
 G6R  Var_11    N11  C12  C13  C14    62.84  30.0  2
 G6R  Var_12    H10  C14  C13  C12  -178.58  30.0  3
 G6R  Var_13    H13  C15  C13  C12   178.33  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
 G6R  chir_01  C17  C19  C16  O18  negativ
 G6R  chir_02  C19  N20  C32  C17  negativ
 G6R  chir_03  C49  C59  C23  C9   negativ
 G6R  chir_04  C59  C49  C69  C11  negativ
 G6R  chir_05  C69  C7   C10  C59  positiv
 G6R  chir_06  C7   O1   O2   C69  negativ
 G6R  chir_08  C9   C49  C10  C8   positiv
 G6R  chir_09  C79  N2   C36  C29  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
 G6R  plan-1  C06  0.020
 G6R  plan-1  C07  0.020
 G6R  plan-1  C08  0.020
 G6R  plan-1  C32  0.020
 G6R  plan-1  C33  0.020
 G6R  plan-1  C34  0.020
 G6R  plan-1  C35  0.020
 G6R  plan-1  F1   0.020
 G6R  plan-1  F2   0.020
 G6R  plan-1  H1   0.020
 G6R  plan-1  H2   0.020
 G6R  plan-1  H25  0.020
 G6R  plan-2  C1   0.020
 G6R  plan-2  C2   0.020
 G6R  plan-2  C3   0.020
 G6R  plan-2  C39  0.020
 G6R  plan-2  C4   0.020
 G6R  plan-2  C5   0.020
 G6R  plan-2  C6   0.020
 G6R  plan-2  N1   0.020
 G6R  plan-2  N2   0.020
 G6R  plan-2  S1   0.020
 G6R  plan-2  S8   0.020
 G6R  plan-2  H22  0.020
 G6R  plan-2  H28  0.020
 G6R  plan-2  H31  0.020
 G6R  plan-3  C1   0.020
 G6R  plan-3  C79  0.020
 G6R  plan-3  N2   0.020
 G6R  plan-3  H38  0.020
 G6R  plan-4  C19  0.020
 G6R  plan-4  N20  0.020
 G6R  plan-4  O22  0.020
 G6R  plan-4  C23  0.020
 G6R  plan-4  H39  0.020
 G6R  plan-4  C21  0.020

