# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 02:36:51 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: (3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCC[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34
#
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
 G79  G79  '(3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate'  ligand  87  43  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G79
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
 G79  C2   C  CR6   0   0.402   7.1514   1.2404  -1.4274
 G79  C3   C  CR16  0  -0.375   7.4561   0.0436  -0.7793
 G79  C4   C  CR16  0  -0.223   6.4442  -0.8517  -0.4705
 G79  C5   C  CR6   0  -0.205   5.1301  -0.5645  -0.8025
 G79  C6   C  CR16  0  -0.232   4.8238   0.6175  -1.4760
 G79  C7   C  CR16  0  -0.328   5.8247   1.5147  -1.7789
 G79  S8   S  S     0   1.379   3.8351  -1.6736  -0.3412
 G79  O9   O  OS    0  -0.654   2.8487  -1.6369  -1.4125
 G79  O10  O  OS    0  -0.653   4.4525  -2.9376   0.0314
 G79  N11  N  N     0  -0.587   3.1107  -1.0688   0.9979
 G79  C12  C  CH2   0  -0.271   3.6205  -1.3885   2.3308
 G79  C13  C  CH1   0  -0.258   4.9215  -0.7006   2.7446
 G79  C14  C  CH3   0  -0.659   4.8770   0.8111   2.5660
 G79  C15  C  CH3   0  -0.653   5.2262  -1.0726   4.1927
 G79  C16  C  CH2   0  -0.350   2.0652  -0.0648   0.8463
 G79  C17  C  CH1   0   0.048   0.6692  -0.6781   0.7576
 G79  O18  O  OH1   0  -0.657   0.2946  -1.3305   1.9495
 G79  C19  C  CH1   0  -0.108  -0.3716   0.3500   0.2959
 G79  N20  N  NH1   0  -0.660  -1.6484  -0.2962   0.1101
 G79  C21  C  C     0   0.767  -2.3483  -0.2303  -1.0397
 G79  O22  O  O     0  -0.516  -1.9306   0.2091  -2.0915
 G79  O23  O  O2    0  -0.491  -3.5722  -0.7364  -0.8625
 G79  C24  C  CH1   0   0.022  -4.4800  -0.7767  -1.9712
 G79  C25  C  CH2   0  -0.442  -4.9171  -3.2307  -1.6343
 G79  C26  C  CH2   0  -0.469  -6.3538  -2.9477  -1.2141
 G79  C27  C  CH1   0   0.045  -6.5637  -1.5450  -0.6763
 G79  O28  O  O2    0  -0.501  -6.0215  -1.4156   0.6351
 G79  C29  C  CR15  0   0.338  -5.8419  -0.0629   0.9150
 G79  C30  C  CR15  0  -0.383  -5.8752   0.6995  -0.4283
 G79  C31  C  CH1   0  -0.283  -5.8796  -0.4243  -1.4627
 G79  C32  C  CH2   0  -0.562  -0.5108   1.5540   1.2429
 G79  C33  C  CR16  0  -0.318  -2.8171   2.5536   1.3912
 G79  C34  C  CR16  0  -0.249  -3.8029   3.4246   0.9453
 G79  C35  C  CR16  0  -0.272  -3.5550   4.2641  -0.1315
 G79  C36  C  CR16  0  -0.240  -2.3133   4.2302  -0.7542
 G79  C37  C  CR16  0  -0.291  -1.3298   3.3629  -0.3010
 G79  C38  C  CR6   0   0.162  -1.5690   2.5140   0.7774
 G79  O39  O  O2    0  -0.460   8.0549   2.1678  -1.7607
 G79  C40  C  CH3   0  -0.441   9.4148   1.9461  -1.4294
 G79  O41  O  O     0  -0.507  -6.9089   0.4241   1.6957
 G79  C42  C  CH2   0  -0.185  -7.3947   1.6346   1.1423
 G79  C43  C  CH2   0  -0.469  -7.1739   1.5053  -0.3551
 G79  C44  C  CH2   0  -0.460  -4.4304  -2.1590  -2.6024
 G79  H1   H  HCR6  0   0.293   8.4712  -0.2134  -0.5115
 G79  H2   H  HCR6  0   0.287   6.7021  -1.7772   0.0259
 G79  H3   H  HCR6  0   0.281   3.8109   0.8443  -1.7801
 G79  H4   H  HCR6  0   0.278   5.5891   2.4332  -2.3007
 G79  H5   H  HCH2  0   0.248   2.8291  -1.1081   3.0280
 G79  H6   H  HCH2  0   0.263   3.7302  -2.4691   2.4265
 G79  H7   H  HCH1  0   0.230   5.7368  -1.0932   2.1296
 G79  H8   H  HCH3  0   0.217   4.0846   1.2595   3.1707
 G79  H9   H  HCH3  0   0.236   5.8216   1.2606   2.8763
 G79  H10  H  HCH3  0   0.232   4.7131   1.0990   1.5263
 G79  H11  H  HCH3  0   0.230   5.2875  -2.1540   4.3267
 G79  H12  H  HCH3  0   0.234   6.1773  -0.6447   4.5103
 G79  H13  H  HCH3  0   0.218   4.4520  -0.6963   4.8659
 G79  H14  H  HCH2  0   0.271   2.1419   0.6085   1.7020
 G79  H15  H  HCH2  0   0.267   2.2408   0.5630  -0.0305
 G79  H16  H  HCH1  0   0.255   0.6960  -1.4603  -0.0037
 G79  H17  H  HOH1  0   0.447   0.3078  -0.7025   2.6796
 G79  H18  H  HCH1  0   0.270  -0.0503   0.7138  -0.6816
 G79  H19  H  HNH1  0   0.392  -2.1130  -0.6614   0.9273
 G79  H20  H  HCH1  0   0.260  -4.1872  -0.0192  -2.7012
 G79  H21  H  HCH2  0   0.226  -4.2634  -3.2731  -0.7607
 G79  H22  H  HCH2  0   0.237  -4.8633  -4.2124  -2.1088
 G79  H23  H  HCH2  0   0.229  -7.0071  -3.0569  -2.0847
 G79  H24  H  HCH2  0   0.243  -6.7032  -3.6757  -0.4778
 G79  H25  H  HCH1  0   0.225  -7.6460  -1.3500  -0.6475
 G79  H26  H  HCR5  0   0.208  -4.9049   0.0423   1.4726
 G79  H27  H  HCR5  0   0.280  -5.0182   1.3673  -0.5265
 G79  H28  H  HCH1  0   0.270  -6.4765  -0.1572  -2.3394
 G79  H29  H  HCH2  0   0.248  -0.7562   1.2114   2.2526
 G79  H30  H  HCH2  0   0.270   0.4497   2.0713   1.3089
 G79  H32  H  HCR6  0   0.260  -4.7655   3.4475   1.4407
 G79  H33  H  HCR6  0   0.252  -4.3219   4.9433  -0.4810
 G79  H34  H  HCR6  0   0.253  -2.1108   4.8839  -1.5930
 G79  H35  H  HCR6  0   0.243  -0.3616   3.3505  -0.7891
 G79  H36  H  HCH3  0   0.265   9.9614   2.8185  -1.7772
 G79  H37  H  HCH3  0   0.235   9.5565   1.8465  -0.3509
 G79  H38  H  HCH3  0   0.235   9.8129   1.0580  -1.9255
 G79  H39  H  HCH2  0   0.238  -8.4430   1.7520   1.4204
 G79  H40  H  HCH2  0   0.209  -6.8433   2.4944   1.5438
 G79  H41  H  HCH2  0   0.252  -7.0963   2.4728  -0.8502
 G79  H42  H  HCH2  0   0.241  -8.0008   0.9617  -0.8186
 G79  H43  H  HCH2  0   0.230  -5.0688  -2.1488  -3.4919
 G79  H44  H  HCH2  0   0.245  -3.4168  -2.3699  -2.9519
 G79  H31  H  HCR6  0   0.244  -3.0156   1.9001   2.2330

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
 G79  C35  C36  aromatic  1.390  0.020  1.390
 G79  C35  C34  aromatic  1.388  0.020  1.388
 G79  C36  C37  aromatic  1.387  0.020  1.387
 G79  C34  C33  aromatic  1.389  0.020  1.389
 G79  C37  C38  aromatic  1.393  0.020  1.393
 G79  C33  C38  aromatic  1.392  0.020  1.392
 G79  C3   C4   aromatic  1.386  0.020  1.386
 G79  C3   C2   aromatic  1.395  0.020  1.395
 G79  O39  C2   single    1.337  0.020  1.337
 G79  O39  C40  single    1.417  0.020  1.417
 G79  C38  C32  single    1.503  0.020  1.503
 G79  C4   C5   aromatic  1.385  0.020  1.385
 G79  C2   C7   aromatic  1.400  0.020  1.400
 G79  O9   S8   double    1.457  0.020  1.457
 G79  C7   C6   aromatic  1.378  0.020  1.378
 G79  C5   C6   aromatic  1.394  0.020  1.394
 G79  C5   S8   single    1.766  0.020  1.766
 G79  C43  C42  single    1.519  0.020  1.519
 G79  C43  C30  single    1.530  0.020  1.530
 G79  C32  C19  single    1.538  0.020  1.538
 G79  C42  O41  single    1.417  0.020  1.417
 G79  S8   O10  double    1.455  0.020  1.455
 G79  S8   N11  single    1.638  0.020  1.638
 G79  O41  C29  single    1.409  0.020  1.409
 G79  C30  C29  single    1.545  0.020  1.545
 G79  C30  C31  single    1.527  0.020  1.527
 G79  C19  N20  single    1.443  0.020  1.443
 G79  C19  C17  single    1.534  0.020  1.534
 G79  C29  O28  single    1.393  0.020  1.393
 G79  N11  C16  single    1.457  0.020  1.457
 G79  N11  C12  single    1.462  0.020  1.462
 G79  O22  C21  double    1.214  0.020  1.214
 G79  C16  C17  single    1.527  0.020  1.527
 G79  C31  C24  single    1.530  0.020  1.530
 G79  C31  C27  single    1.531  0.020  1.531
 G79  N20  C21  single    1.348  0.020  1.348
 G79  C21  O23  single    1.336  0.020  1.336
 G79  C17  O18  single    1.409  0.020  1.409
 G79  O23  C24  single    1.434  0.020  1.434
 G79  C24  C44  single    1.520  0.020  1.520
 G79  O28  C27  single    1.425  0.020  1.425
 G79  C12  C13  single    1.529  0.020  1.529
 G79  C27  C26  single    1.517  0.020  1.517
 G79  C44  C25  single    1.524  0.020  1.524
 G79  C14  C13  single    1.523  0.020  1.523
 G79  C13  C15  single    1.526  0.020  1.526
 G79  C26  C25  single    1.523  0.020  1.523
 G79  C3   H1   single    0.930  0.020  1.080
 G79  C4   H2   single    0.930  0.020  1.080
 G79  C6   H3   single    0.930  0.020  1.080
 G79  C7   H4   single    0.930  0.020  1.080
 G79  C12  H5   single    0.970  0.020  1.090
 G79  C12  H6   single    0.970  0.020  1.090
 G79  C13  H7   single    0.970  0.020  1.090
 G79  C14  H8   single    0.970  0.020  1.090
 G79  C14  H9   single    0.970  0.020  1.090
 G79  C14  H10  single    0.970  0.020  1.090
 G79  C15  H11  single    0.970  0.020  1.090
 G79  C15  H12  single    0.970  0.020  1.090
 G79  C15  H13  single    0.970  0.020  1.090
 G79  C16  H14  single    0.970  0.020  1.090
 G79  C16  H15  single    0.970  0.020  1.090
 G79  C17  H16  single    0.970  0.020  1.090
 G79  O18  H17  single    0.850  0.020  0.980
 G79  C19  H18  single    0.970  0.020  1.090
 G79  N20  H19  single    0.860  0.020  1.020
 G79  C24  H20  single    0.970  0.020  1.090
 G79  C25  H21  single    0.970  0.020  1.090
 G79  C25  H22  single    0.970  0.020  1.090
 G79  C26  H23  single    0.970  0.020  1.090
 G79  C26  H24  single    0.970  0.020  1.090
 G79  C27  H25  single    0.970  0.020  1.090
 G79  C29  H26  single    0.970  0.020  1.090
 G79  C30  H27  single    0.970  0.020  1.090
 G79  C31  H28  single    0.970  0.020  1.090
 G79  C32  H29  single    0.970  0.020  1.090
 G79  C32  H30  single    0.970  0.020  1.090
 G79  C33  H31  single    0.930  0.020  1.080
 G79  C34  H32  single    0.930  0.020  1.080
 G79  C35  H33  single    0.930  0.020  1.080
 G79  C36  H34  single    0.930  0.020  1.080
 G79  C37  H35  single    0.930  0.020  1.080
 G79  C40  H36  single    0.970  0.020  1.090
 G79  C40  H37  single    0.970  0.020  1.090
 G79  C40  H38  single    0.970  0.020  1.090
 G79  C42  H39  single    0.970  0.020  1.090
 G79  C42  H40  single    0.970  0.020  1.090
 G79  C43  H41  single    0.970  0.020  1.090
 G79  C43  H42  single    0.970  0.020  1.090
 G79  C44  H43  single    0.970  0.020  1.090
 G79  C44  H44  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
 G79  O39  C2   C7   116.23  3.000
 G79  C7   C2   C3   119.47  3.000
 G79  O39  C2   C3   124.30  3.000
 G79  H1   C3   C4   118.48  3.000
 G79  H1   C3   C2   121.62  3.000
 G79  C4   C3   C2   119.89  3.000
 G79  H2   C4   C5   120.90  3.000
 G79  H2   C4   C3   118.75  3.000
 G79  C5   C4   C3   120.34  3.000
 G79  S8   C5   C6   119.82  3.000
 G79  S8   C5   C4   120.17  3.000
 G79  C6   C5   C4   119.99  3.000
 G79  H3   C6   C7   118.81  3.000
 G79  H3   C6   C5   121.28  3.000
 G79  C7   C6   C5   119.90  3.000
 G79  H4   C7   C6   120.03  3.000
 G79  H4   C7   C2   119.58  3.000
 G79  C6   C7   C2   120.38  3.000
 G79  N11  S8   O10  107.40  3.000
 G79  N11  S8   O9   107.00  3.000
 G79  O10  S8   O9   119.83  3.000
 G79  N11  S8   C5   107.81  3.000
 G79  O10  S8   C5   107.53  3.000
 G79  O9   S8   C5   106.77  3.000
 G79  C16  N11  C12  119.70  3.000
 G79  C12  N11  S8   120.68  3.000
 G79  C16  N11  S8   119.11  3.000
 G79  H6   C12  H5   105.75  3.000
 G79  H6   C12  C13  109.67  3.000
 G79  H5   C12  C13  109.19  3.000
 G79  H6   C12  N11  109.37  3.000
 G79  H5   C12  N11  105.86  3.000
 G79  C13  C12  N11  116.42  3.000
 G79  H7   C13  C15  107.29  3.000
 G79  H7   C13  C14  108.19  3.000
 G79  C15  C13  C14  111.05  3.000
 G79  H7   C13  C12  108.70  3.000
 G79  C15  C13  C12  108.49  3.000
 G79  C14  C13  C12  112.96  3.000
 G79  H10  C14  H9   106.99  3.000
 G79  H10  C14  H8   108.06  3.000
 G79  H9   C14  H8   107.53  3.000
 G79  H10  C14  C13  112.22  3.000
 G79  H9   C14  C13  110.50  3.000
 G79  H8   C14  C13  111.32  3.000
 G79  H13  C15  H12  107.67  3.000
 G79  H13  C15  H11  107.78  3.000
 G79  H12  C15  H11  107.71  3.000
 G79  H13  C15  C13  111.05  3.000
 G79  H12  C15  C13  110.79  3.000
 G79  H11  C15  C13  111.67  3.000
 G79  H15  C16  H14  105.27  3.000
 G79  H15  C16  C17  109.33  3.000
 G79  H14  C16  C17  110.94  3.000
 G79  H15  C16  N11  111.35  3.000
 G79  H14  C16  N11  107.04  3.000
 G79  C17  C16  N11  112.65  3.000
 G79  H16  C17  C19  106.67  3.000
 G79  H16  C17  O18  105.34  3.000
 G79  C19  C17  O18  112.60  3.000
 G79  H16  C17  C16  107.80  3.000
 G79  O18  C17  C16  112.32  3.000
 G79  C19  C17  C16  111.63  3.000
 G79  H17  O18  C17  109.60  3.000
 G79  H18  C19  C32  108.49  3.000
 G79  H18  C19  N20  107.13  3.000
 G79  C32  C19  N20  110.47  3.000
 G79  H18  C19  C17  107.05  3.000
 G79  N20  C19  C17  109.82  3.000
 G79  C32  C19  C17  113.62  3.000
 G79  H19  N20  C21  118.03  3.000
 G79  H19  N20  C19  117.73  3.000
 G79  C21  N20  C19  123.19  3.000
 G79  O23  C21  O22  124.55  3.000
 G79  O23  C21  N20  110.12  3.000
 G79  O22  C21  N20  125.32  3.000
 G79  C24  O23  C21  119.22  3.000
 G79  H20  C24  C44  110.14  3.000
 G79  H20  C24  C31  107.92  3.000
 G79  C44  C24  C31  112.16  3.000
 G79  H20  C24  O23  109.13  3.000
 G79  C44  C24  O23  109.03  3.000
 G79  C31  C24  O23  108.41  3.000
 G79  H22  C25  H21  106.46  3.000
 G79  H22  C25  C44  109.91  3.000
 G79  H21  C25  C44  110.14  3.000
 G79  H22  C25  C26  109.48  3.000
 G79  H21  C25  C26  110.56  3.000
 G79  C44  C25  C26  110.23  3.000
 G79  H24  C26  H23  106.18  3.000
 G79  H24  C26  C27  109.45  3.000
 G79  H23  C26  C27  106.97  3.000
 G79  H24  C26  C25  111.32  3.000
 G79  H23  C26  C25  108.98  3.000
 G79  C27  C26  C25  113.58  3.000
 G79  H25  C27  C31  108.87  3.000
 G79  H25  C27  O28  109.52  3.000
 G79  C31  C27  O28  103.67  3.000
 G79  H25  C27  C26  108.02  3.000
 G79  O28  C27  C26  110.95  3.000
 G79  C31  C27  C26  115.66  3.000
 G79  C29  O28  C27  108.79  3.000
 G79  H26  C29  O41  109.42  3.000
 G79  H26  C29  C30  114.43  3.000
 G79  O41  C29  C30  107.15  3.000
 G79  H26  C29  O28  107.81  3.000
 G79  C30  C29  O28  107.57  3.000
 G79  O41  C29  O28  110.45  3.000
 G79  H27  C30  C43  110.41  3.000
 G79  H27  C30  C31  113.07  3.000
 G79  C43  C30  C31  114.67  3.000
 G79  H27  C30  C29  111.31  3.000
 G79  C31  C30  C29  103.05  3.000
 G79  C43  C30  C29  103.68  3.000
 G79  H28  C31  C30  111.39  3.000
 G79  H28  C31  C27  110.29  3.000
 G79  C30  C31  C27  101.07  3.000
 G79  H28  C31  C24  106.80  3.000
 G79  C27  C31  C24  114.26  3.000
 G79  C30  C31  C24  113.07  3.000
 G79  H30  C32  H29  106.83  3.000
 G79  H30  C32  C38  109.58  3.000
 G79  H29  C32  C38  109.15  3.000
 G79  H30  C32  C19  109.16  3.000
 G79  H29  C32  C19  110.08  3.000
 G79  C38  C32  C19  111.90  3.000
 G79  H31  C33  C38  119.32  3.000
 G79  H31  C33  C34  119.83  3.000
 G79  C38  C33  C34  120.85  3.000
 G79  H32  C34  C35  120.06  3.000
 G79  H32  C34  C33  119.82  3.000
 G79  C35  C34  C33  120.12  3.000
 G79  H33  C35  C36  120.25  3.000
 G79  H33  C35  C34  120.24  3.000
 G79  C36  C35  C34  119.51  3.000
 G79  H34  C36  C37  119.87  3.000
 G79  H34  C36  C35  119.97  3.000
 G79  C37  C36  C35  120.16  3.000
 G79  H35  C37  C38  119.65  3.000
 G79  H35  C37  C36  119.54  3.000
 G79  C38  C37  C36  120.80  3.000
 G79  C37  C38  C33  118.57  3.000
 G79  C33  C38  C32  120.87  3.000
 G79  C37  C38  C32  120.55  3.000
 G79  C40  O39  C2   118.79  3.000
 G79  H38  C40  H37  109.09  3.000
 G79  H38  C40  H36  108.90  3.000
 G79  H37  C40  H36  108.91  3.000
 G79  H38  C40  O39  111.76  3.000
 G79  H37  C40  O39  111.69  3.000
 G79  H36  C40  O39  106.39  3.000
 G79  C42  O41  C29  109.79  3.000
 G79  H40  C42  H39  107.77  3.000
 G79  H40  C42  C43  110.75  3.000
 G79  H39  C42  C43  113.58  3.000
 G79  H40  C42  O41  110.74  3.000
 G79  H39  C42  O41  108.78  3.000
 G79  C43  C42  O41  105.22  3.000
 G79  H42  C43  H41  107.63  3.000
 G79  H42  C43  C42  110.51  3.000
 G79  H41  C43  C42  112.50  3.000
 G79  H42  C43  C30  111.10  3.000
 G79  H41  C43  C30  112.67  3.000
 G79  C42  C43  C30  102.44  3.000
 G79  H44  C44  H43  106.43  3.000
 G79  H44  C44  C25  111.33  3.000
 G79  H43  C44  C25  109.65  3.000
 G79  H44  C44  C24  109.78  3.000
 G79  H43  C44  C24  108.05  3.000
 G79  C25  C44  C24  111.42  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
 G79  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 G79  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 G79  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 G79  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 G79  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 G79  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 G79  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 G79  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 G79  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 G79  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 G79  CONST_11  C38  C37  C36  C35     0.00   0.0  0
 G79  CONST_12  C38  C33  C34  C35     0.00   0.0  0
 G79  CONST_13  S8   C5   C4   C3    180.00   0.0  0
 G79  CONST_14  O39  C2   C3   C4    180.00   0.0  0
 G79  CONST_15  O39  C2   C7   C6    180.00   0.0  0
 G79  CONST_16  S8   C5   C6   C7    180.00   0.0  0
 G79  CONST_17  C36  C37  C38  C32   180.00   0.0  0
 G79  CONST_18  C34  C33  C38  C32   180.00   0.0  0
 G79  CONST_19  H2   C4   C3   C2    180.00   0.0  0
 G79  CONST_20  H3   C6   C7   C2    180.00   0.0  0
 G79  CONST_21  H4   C7   C2   C3    180.00   0.0  0
 G79  CONST_22  H1   C3   C4   C5    180.00   0.0  0
 G79  CONST_23  H33  C35  C34  C33   180.00   0.0  0
 G79  CONST_24  H35  C37  C38  C33   180.00   0.0  0
 G79  CONST_25  H34  C36  C35  C34   180.00   0.0  0
 G79  CONST_26  H31  C33  C34  C35   180.00   0.0  0
 G79  CONST_27  H32  C34  C35  C36   180.00   0.0  0
 G79  Var_01    C26  C25  C44  C24    59.72  30.0  1
 G79  Var_02    C44  C25  C26  C27   -52.86  30.0  1
 G79  Var_03    C43  C42  O41  C29    31.45  30.0  1
 G79  Var_04    O41  C42  C43  C30   -34.26  30.0  1
 G79  Var_05    O9   S8   C5   C4   -145.07  30.0  2
 G79  Var_06    C37  C38  C32  C19   -75.15  30.0  3
 G79  Var_07    C16  N11  S8   C5     84.30  30.0  3
 G79  Var_08    H36  C40  O39  C2   -179.32  30.0  3
 G79  Var_09    C17  C16  N11  S8     91.50  30.0  3
 G79  Var_10    C13  C12  N11  S8     73.71  30.0  3
 G79  Var_11    C14  C13  C12  N11    52.01  30.0  3
 G79  Var_12    O22  C21  N20  C19    10.43  30.0  2
 G79  Var_13    H8   C14  C13  C12    60.34  30.0  3
 G79  Var_14    H11  C15  C13  C12    56.85  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
 G79  chir_01  C17  C19  C16  O18  negativ
 G79  chir_02  C19  N20  C32  C17  negativ
 G79  chir_03  C24  O23  C44  C31  negativ
 G79  chir_04  C27  O28  C31  C26  negativ
 G79  chir_05  C29  O28  O41  C30  positiv
 G79  chir_06  C30  C43  C29  C31  negativ
 G79  chir_07  C31  C27  C24  C30  positiv

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
 G79  plan-1  C2   0.020
 G79  plan-1  C3   0.020
 G79  plan-1  C4   0.020
 G79  plan-1  C5   0.020
 G79  plan-1  C6   0.020
 G79  plan-1  C7   0.020
 G79  plan-1  S8   0.020
 G79  plan-1  O39  0.020
 G79  plan-1  H1   0.020
 G79  plan-1  H2   0.020
 G79  plan-1  H3   0.020
 G79  plan-1  H4   0.020
 G79  plan-2  C32  0.020
 G79  plan-2  C33  0.020
 G79  plan-2  C34  0.020
 G79  plan-2  C35  0.020
 G79  plan-2  C36  0.020
 G79  plan-2  C37  0.020
 G79  plan-2  C38  0.020
 G79  plan-2  H32  0.020
 G79  plan-2  H33  0.020
 G79  plan-2  H34  0.020
 G79  plan-2  H35  0.020
 G79  plan-2  H31  0.020
 G79  plan-3  N20  0.020
 G79  plan-3  C21  0.020
 G79  plan-3  O22  0.020
 G79  plan-3  O23  0.020

