# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:11:04 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-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)c3ccc4SCC[C@H](NC(=O)OC(C)(C)C)c4c3
#
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
 GA8  GA8  'tert-butyl [(4S)-6-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-3,4-dihydro-2H-1-benzothiopyran-4-yl]carbamate'  ligand  95  48  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GA8
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
 GA8  C40  C  CH3   0  -0.442  11.6469  -1.3309   1.2428
 GA8  O39  O  O2    0  -0.459  10.4905  -2.1024   0.9656
 GA8  C2   C  CR6   0   0.405   9.2880  -1.5382   1.1117
 GA8  C3   C  CR16  0  -0.376   9.0820  -0.2291   1.5440
 GA8  C4   C  CR16  0  -0.222   7.7899   0.2635   1.6590
 GA8  C5   C  CR6   0  -0.205   6.7097  -0.5413   1.3401
 GA8  C6   C  CR16  0  -0.202   6.9082  -1.8536   0.9146
 GA8  C7   C  CR16  0  -0.333   8.1868  -2.3484   0.8032
 GA8  S8   S  S     0   1.364   5.0642   0.0776   1.4415
 GA8  O9   O  OS    0  -0.661   4.1952  -0.9700   1.9639
 GA8  O10  O  OS    0  -0.655   5.1127   1.3515   2.1499
 GA8  N11  N  N     0  -0.594   4.6443   0.2881  -0.1374
 GA8  C12  C  CH2   0  -0.268   5.3344   1.3456  -0.8754
 GA8  C13  C  CH1   0  -0.263   5.7557   0.9238  -2.2818
 GA8  C14  C  CH3   0  -0.652   6.4677   2.0973  -2.9468
 GA8  C15  C  CH3   0  -0.645   6.6351  -0.3188  -2.2558
 GA8  C16  C  CH2   0  -0.334   3.3244  -0.1472  -0.5708
 GA8  C17  C  CH1   0   0.011   2.1564   0.6794  -0.0346
 GA8  O18  O  OH1   0  -0.653   2.1909   2.0207  -0.4706
 GA8  C19  C  CH1   0  -0.090   0.8081   0.0107  -0.3405
 GA8  N20  N  NH1   0  -0.639  -0.2487   0.8232   0.2178
 GA8  C21  C  C     0   0.529  -1.3643   0.3013   0.7699
 GA8  O22  O  O     0  -0.475  -1.4875  -0.8779   1.0607
 GA8  C23  C  CR6   0  -0.023  -2.4740   1.2733   0.9865
 GA8  C24  C  CR16  0  -0.298  -2.2717   2.5854   1.4011
 GA8  C25  C  CR16  0  -0.252  -3.3552   3.4273   1.5613
 GA8  C26  C  CR6   0  -0.186  -4.6532   2.9912   1.2852
 GA8  C27  C  CR6   0   0.163  -4.8712   1.6729   0.8639
 GA8  C28  C  CR16  0  -0.310  -3.7685   0.8364   0.7427
 GA8  S42  S  S2    0   0.049  -5.9175   4.1852   1.5435
 GA8  C43  C  CH2   0  -0.576  -7.3723   3.3652   0.8466
 GA8  C44  C  CH2   0  -0.438  -7.3923   1.8859   1.1656
 GA8  C45  C  CH1   0  -0.117  -6.2455   1.1460   0.4817
 GA8  N46  N  NH1   0  -0.667  -6.3439  -0.2716   0.7261
 GA8  C47  C  C     0   0.767  -6.7574  -1.1595  -0.2069
 GA8  O48  O  O     0  -0.513  -7.0068  -0.8778  -1.3616
 GA8  O49  O  O2    0  -0.505  -6.8363  -2.3745   0.3325
 GA8  C50  C  CT    0   0.191  -7.3273  -3.5331  -0.3948
 GA8  C53  C  CH3   0  -0.677  -6.3998  -3.8886  -1.5496
 GA8  C51  C  CH3   0  -0.658  -7.2893  -4.6342   0.6582
 GA8  C52  C  CH3   0  -0.674  -8.7619  -3.3175  -0.8621
 GA8  C32  C  CH2   0  -0.557   0.5738  -0.2334  -1.8471
 GA8  C33  C  CR16  0  -0.310  -1.8269   0.2512  -2.4134
 GA8  C34  C  CR16  0  -0.232  -3.1468  -0.1447  -2.5799
 GA8  C35  C  CR16  0  -0.269  -3.4886  -1.4855  -2.4768
 GA8  C36  C  CR16  0  -0.249  -2.5000  -2.4267  -2.2181
 GA8  C37  C  CR16  0  -0.283  -1.1835  -2.0247  -2.0447
 GA8  C38  C  CR6   0   0.144  -0.8309  -0.6808  -2.1329
 GA8  H1   H  HCH3  0   0.236  11.7082  -0.4499   0.5999
 GA8  H2   H  HCH3  0   0.236  11.6802  -1.0125   2.2872
 GA8  H3   H  HCH3  0   0.266  12.4993  -1.9744   1.0430
 GA8  H4   H  HCR6  0   0.293   9.9082   0.4202   1.7976
 GA8  H5   H  HCR6  0   0.286   7.6435   1.2811   1.9953
 GA8  H6   H  HCR6  0   0.282   6.0699  -2.4911   0.6658
 GA8  H7   H  HCR6  0   0.279   8.3512  -3.3669   0.4756
 GA8  H8   H  HCH2  0   0.257   4.7210   2.2486  -0.9136
 GA8  H9   H  HCH2  0   0.247   6.2407   1.6189  -0.3288
 GA8  H10  H  HCH1  0   0.230   4.8611   0.7030  -2.8747
 GA8  H11  H  HCH3  0   0.218   7.3771   2.3638  -2.4030
 GA8  H12  H  HCH3  0   0.235   6.7544   1.8491  -3.9690
 GA8  H13  H  HCH3  0   0.230   5.8325   2.9838  -2.9874
 GA8  H14  H  HCH3  0   0.214   7.5186  -0.1612  -1.6315
 GA8  H15  H  HCH3  0   0.234   6.1012  -1.1817  -1.8570
 GA8  H16  H  HCH3  0   0.231   6.9744  -0.5748  -3.2603
 GA8  H17  H  HCH2  0   0.269   3.3416  -0.1227  -1.6625
 GA8  H18  H  HCH2  0   0.279   3.1812  -1.1948  -0.3046
 GA8  H19  H  HCH1  0   0.254   2.2331   0.7288   1.0549
 GA8  H20  H  HOH1  0   0.448   2.2278   2.0469  -1.4327
 GA8  H21  H  HCH1  0   0.270   0.7916  -0.9493   0.1766
 GA8  H22  H  HNH1  0   0.394  -0.2815   1.7809  -0.0968
 GA8  H23  H  HCR6  0   0.264  -1.2790   2.9580   1.6218
 GA8  H24  H  HCR6  0   0.268  -3.1911   4.4437   1.8982
 GA8  H25  H  HCR6  0   0.260  -3.9186  -0.1858   0.4229
 GA8  H26  H  HCH2  0   0.299  -8.2295   3.8725   1.2882
 GA8  H27  H  HCH2  0   0.281  -7.4060   3.5340  -0.2306
 GA8  H28  H  HCH2  0   0.252  -7.3580   1.7293   2.2469
 GA8  H29  H  HCH2  0   0.266  -8.3330   1.4647   0.8054
 GA8  H30  H  HCH1  0   0.279  -6.3578   1.2841  -0.5968
 GA8  H31  H  HNH1  0   0.398  -6.2250  -0.5949   1.6745
 GA8  H32  H  HCH3  0   0.234  -5.3662  -3.9718  -1.2084
 GA8  H33  H  HCH3  0   0.238  -6.6899  -4.8574  -1.9583
 GA8  H34  H  HCH3  0   0.248  -6.4440  -3.1621  -2.3580
 GA8  H35  H  HCH3  0   0.237  -7.9300  -4.3909   1.5071
 GA8  H36  H  HCH3  0   0.231  -7.6447  -5.5703   0.2287
 GA8  H37  H  HCH3  0   0.238  -6.2757  -4.7991   1.0266
 GA8  H38  H  HCH3  0   0.247  -8.8368  -2.5860  -1.6634
 GA8  H39  H  HCH3  0   0.236  -9.1622  -4.2607  -1.2354
 GA8  H40  H  HCH3  0   0.236  -9.3964  -2.9955  -0.0344
 GA8  H41  H  HCH2  0   0.243   0.7820   0.6829  -2.4078
 GA8  H42  H  HCH2  0   0.270   1.2833  -0.9866  -2.1970
 GA8  H44  H  HCR6  0   0.248  -3.9108   0.5958  -2.7810
 GA8  H45  H  HCR6  0   0.253  -4.5193  -1.7907  -2.5979
 GA8  H46  H  HCR6  0   0.246  -2.7556  -3.4767  -2.1456
 GA8  H47  H  HCR6  0   0.241  -0.4200  -2.7639  -1.8309
 GA8  H43  H  HCR6  0   0.245  -1.5706   1.3011  -2.4961

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
 GA8  C52  C50  single    1.524  0.020  1.524
 GA8  C53  C50  single    1.523  0.020  1.523
 GA8  C51  C50  single    1.524  0.020  1.524
 GA8  C50  O49  single    1.453  0.020  1.453
 GA8  C36  C35  aromatic  1.389  0.020  1.389
 GA8  C36  C37  aromatic  1.387  0.020  1.387
 GA8  C35  C34  aromatic  1.387  0.020  1.387
 GA8  O49  C47  single    1.332  0.020  1.332
 GA8  C34  C33  aromatic  1.388  0.020  1.388
 GA8  C37  C38  aromatic  1.392  0.020  1.392
 GA8  O48  C47  double    1.214  0.020  1.214
 GA8  O39  C2   single    1.336  0.020  1.336
 GA8  O39  C40  single    1.417  0.020  1.417
 GA8  C3   C4   aromatic  1.388  0.020  1.388
 GA8  C3   C2   aromatic  1.394  0.020  1.394
 GA8  C47  N46  single    1.353  0.020  1.353
 GA8  C33  C38  aromatic  1.393  0.020  1.393
 GA8  C38  C32  single    1.502  0.020  1.502
 GA8  C4   C5   aromatic  1.384  0.020  1.384
 GA8  C2   C7   aromatic  1.401  0.020  1.401
 GA8  O9   S8   double    1.458  0.020  1.458
 GA8  C7   C6   aromatic  1.376  0.020  1.376
 GA8  C5   C6   aromatic  1.394  0.020  1.394
 GA8  C5   S8   single    1.761  0.020  1.761
 GA8  C32  C19  single    1.544  0.020  1.544
 GA8  N46  C45  single    1.442  0.020  1.442
 GA8  S8   O10  double    1.458  0.020  1.458
 GA8  S8   N11  single    1.647  0.020  1.647
 GA8  C19  N20  single    1.445  0.020  1.445
 GA8  C19  C17  single    1.536  0.020  1.536
 GA8  C45  C44  single    1.527  0.020  1.527
 GA8  C45  C27  single    1.521  0.020  1.521
 GA8  N11  C16  single    1.456  0.020  1.456
 GA8  N11  C12  single    1.463  0.020  1.463
 GA8  C16  C17  single    1.528  0.020  1.528
 GA8  C44  C43  single    1.513  0.020  1.513
 GA8  C28  C27  aromatic  1.389  0.020  1.389
 GA8  C28  C23  aromatic  1.388  0.020  1.388
 GA8  N20  C21  single    1.350  0.020  1.350
 GA8  C17  O18  single    1.411  0.020  1.411
 GA8  O22  C21  double    1.221  0.020  1.221
 GA8  C21  C23  single    1.491  0.020  1.491
 GA8  C27  C26  aromatic  1.401  0.020  1.401
 GA8  C23  C24  aromatic  1.391  0.020  1.391
 GA8  C12  C13  single    1.528  0.020  1.528
 GA8  C43  S42  single    1.810  0.020  1.810
 GA8  C26  S42  single    1.758  0.020  1.758
 GA8  C26  C25  aromatic  1.397  0.020  1.397
 GA8  C14  C13  single    1.525  0.020  1.525
 GA8  C24  C25  aromatic  1.381  0.020  1.381
 GA8  C13  C15  single    1.523  0.020  1.523
 GA8  C40  H1   single    0.970  0.020  1.090
 GA8  C40  H2   single    0.970  0.020  1.090
 GA8  C40  H3   single    0.970  0.020  1.090
 GA8  C3   H4   single    0.930  0.020  1.080
 GA8  C4   H5   single    0.930  0.020  1.080
 GA8  C6   H6   single    0.930  0.020  1.080
 GA8  C7   H7   single    0.930  0.020  1.080
 GA8  C12  H8   single    0.970  0.020  1.090
 GA8  C12  H9   single    0.970  0.020  1.090
 GA8  C13  H10  single    0.970  0.020  1.090
 GA8  C14  H11  single    0.970  0.020  1.090
 GA8  C14  H12  single    0.970  0.020  1.090
 GA8  C14  H13  single    0.970  0.020  1.090
 GA8  C15  H14  single    0.970  0.020  1.090
 GA8  C15  H15  single    0.970  0.020  1.090
 GA8  C15  H16  single    0.970  0.020  1.090
 GA8  C16  H17  single    0.970  0.020  1.090
 GA8  C16  H18  single    0.970  0.020  1.090
 GA8  C17  H19  single    0.970  0.020  1.090
 GA8  O18  H20  single    0.850  0.020  0.980
 GA8  C19  H21  single    0.970  0.020  1.090
 GA8  N20  H22  single    0.890  0.020  1.040
 GA8  C24  H23  single    0.930  0.020  1.080
 GA8  C25  H24  single    0.930  0.020  1.080
 GA8  C28  H25  single    0.930  0.020  1.080
 GA8  C43  H26  single    0.970  0.020  1.090
 GA8  C43  H27  single    0.970  0.020  1.090
 GA8  C44  H28  single    0.970  0.020  1.090
 GA8  C44  H29  single    0.970  0.020  1.090
 GA8  C45  H30  single    0.970  0.020  1.090
 GA8  N46  H31  single    0.860  0.020  1.020
 GA8  C53  H32  single    0.970  0.020  1.090
 GA8  C53  H33  single    0.970  0.020  1.090
 GA8  C53  H34  single    0.970  0.020  1.090
 GA8  C51  H35  single    0.970  0.020  1.090
 GA8  C51  H36  single    0.970  0.020  1.090
 GA8  C51  H37  single    0.970  0.020  1.090
 GA8  C52  H38  single    0.970  0.020  1.090
 GA8  C52  H39  single    0.970  0.020  1.090
 GA8  C52  H40  single    0.970  0.020  1.090
 GA8  C32  H41  single    0.970  0.020  1.090
 GA8  C32  H42  single    0.970  0.020  1.090
 GA8  C33  H43  single    0.930  0.020  1.080
 GA8  C34  H44  single    0.930  0.020  1.080
 GA8  C35  H45  single    0.930  0.020  1.080
 GA8  C36  H46  single    0.930  0.020  1.080
 GA8  C37  H47  single    0.930  0.020  1.080

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
 GA8  H3   C40  H2   108.93  3.000
 GA8  H3   C40  H1   108.99  3.000
 GA8  H2   C40  H1   109.02  3.000
 GA8  H3   C40  O39  106.36  3.000
 GA8  H2   C40  O39  111.74  3.000
 GA8  H1   C40  O39  111.70  3.000
 GA8  C2   O39  C40  118.88  3.000
 GA8  C7   C2   C3   119.68  3.000
 GA8  C7   C2   O39  116.03  3.000
 GA8  C3   C2   O39  124.29  3.000
 GA8  H4   C3   C4   118.62  3.000
 GA8  H4   C3   C2   121.59  3.000
 GA8  C4   C3   C2   119.79  3.000
 GA8  H5   C4   C5   120.86  3.000
 GA8  H5   C4   C3   119.06  3.000
 GA8  C5   C4   C3   120.07  3.000
 GA8  S8   C5   C6   118.79  3.000
 GA8  S8   C5   C4   120.77  3.000
 GA8  C6   C5   C4   120.44  3.000
 GA8  H6   C6   C7   119.31  3.000
 GA8  H6   C6   C5   120.96  3.000
 GA8  C7   C6   C5   119.72  3.000
 GA8  H7   C7   C6   120.27  3.000
 GA8  H7   C7   C2   119.43  3.000
 GA8  C6   C7   C2   120.30  3.000
 GA8  N11  S8   O10  111.25  3.000
 GA8  N11  S8   O9   106.45  3.000
 GA8  O10  S8   O9   118.26  3.000
 GA8  N11  S8   C5   103.17  3.000
 GA8  O10  S8   C5   107.69  3.000
 GA8  O9   S8   C5   108.97  3.000
 GA8  C16  N11  C12  119.58  3.000
 GA8  C12  N11  S8   117.11  3.000
 GA8  C16  N11  S8   118.57  3.000
 GA8  H9   C12  H8   106.05  3.000
 GA8  H9   C12  C13  107.51  3.000
 GA8  H8   C12  C13  110.55  3.000
 GA8  H9   C12  N11  108.64  3.000
 GA8  H8   C12  N11  110.51  3.000
 GA8  C13  C12  N11  113.27  3.000
 GA8  H10  C13  C15  108.44  3.000
 GA8  H10  C13  C14  107.47  3.000
 GA8  C15  C13  C14  111.46  3.000
 GA8  H10  C13  C12  109.18  3.000
 GA8  C15  C13  C12  111.65  3.000
 GA8  C14  C13  C12  108.52  3.000
 GA8  H13  C14  H12  107.64  3.000
 GA8  H13  C14  H11  107.75  3.000
 GA8  H12  C14  H11  107.66  3.000
 GA8  H13  C14  C13  111.69  3.000
 GA8  H12  C14  C13  110.88  3.000
 GA8  H11  C14  C13  111.05  3.000
 GA8  H16  C15  H15  107.66  3.000
 GA8  H16  C15  H14  107.96  3.000
 GA8  H15  C15  H14  107.51  3.000
 GA8  H16  C15  C13  110.82  3.000
 GA8  H15  C15  C13  111.68  3.000
 GA8  H14  C15  C13  111.03  3.000
 GA8  H18  C16  H17  105.53  3.000
 GA8  H18  C16  C17  109.50  3.000
 GA8  H17  C16  C17  110.53  3.000
 GA8  H18  C16  N11  109.49  3.000
 GA8  H17  C16  N11  106.06  3.000
 GA8  C17  C16  N11  115.26  3.000
 GA8  H19  C17  C19  106.24  3.000
 GA8  H19  C17  O18  105.26  3.000
 GA8  C19  C17  O18  111.95  3.000
 GA8  H19  C17  C16  108.70  3.000
 GA8  O18  C17  C16  112.78  3.000
 GA8  C19  C17  C16  111.44  3.000
 GA8  H20  O18  C17  109.60  3.000
 GA8  H21  C19  C32  108.74  3.000
 GA8  H21  C19  N20  107.49  3.000
 GA8  C32  C19  N20  110.78  3.000
 GA8  H21  C19  C17  107.58  3.000
 GA8  N20  C19  C17  108.68  3.000
 GA8  C32  C19  C17  113.35  3.000
 GA8  H22  N20  C21  117.90  3.000
 GA8  H22  N20  C19  115.92  3.000
 GA8  C21  N20  C19  123.03  3.000
 GA8  C23  C21  O22  121.33  3.000
 GA8  C23  C21  N20  115.00  3.000
 GA8  O22  C21  N20  123.67  3.000
 GA8  C28  C23  C24  119.01  3.000
 GA8  C24  C23  C21  123.37  3.000
 GA8  C28  C23  C21  117.62  3.000
 GA8  H23  C24  C25  119.05  3.000
 GA8  H23  C24  C23  121.24  3.000
 GA8  C25  C24  C23  119.70  3.000
 GA8  H24  C25  C26  119.68  3.000
 GA8  H24  C25  C24  119.28  3.000
 GA8  C26  C25  C24  121.04  3.000
 GA8  S42  C26  C27  124.85  3.000
 GA8  S42  C26  C25  115.29  3.000
 GA8  C27  C26  C25  119.85  3.000
 GA8  C45  C27  C28  119.13  3.000
 GA8  C28  C27  C26  117.99  3.000
 GA8  C45  C27  C26  122.83  3.000
 GA8  H25  C28  C27  118.99  3.000
 GA8  H25  C28  C23  118.61  3.000
 GA8  C27  C28  C23  122.38  3.000
 GA8  C43  S42  C26  102.34  3.000
 GA8  H27  C43  H26  107.69  3.000
 GA8  H27  C43  C44  111.04  3.000
 GA8  H26  C43  C44  111.05  3.000
 GA8  H27  C43  S42  109.57  3.000
 GA8  H26  C43  S42  105.39  3.000
 GA8  C44  C43  S42  111.86  3.000
 GA8  H29  C44  H28  107.35  3.000
 GA8  H29  C44  C45  108.21  3.000
 GA8  H28  C44  C45  110.50  3.000
 GA8  H29  C44  C43  108.59  3.000
 GA8  H28  C44  C43  110.37  3.000
 GA8  C45  C44  C43  111.68  3.000
 GA8  H30  C45  N46  106.52  3.000
 GA8  H30  C45  C44  107.68  3.000
 GA8  N46  C45  C44  110.44  3.000
 GA8  H30  C45  C27  107.28  3.000
 GA8  C44  C45  C27  113.48  3.000
 GA8  N46  C45  C27  111.08  3.000
 GA8  H31  N46  C47  118.29  3.000
 GA8  H31  N46  C45  117.80  3.000
 GA8  C47  N46  C45  123.32  3.000
 GA8  O49  C47  O48  125.78  3.000
 GA8  O48  C47  N46  124.49  3.000
 GA8  O49  C47  N46  109.73  3.000
 GA8  C50  O49  C47  123.00  3.000
 GA8  C52  C50  C51  109.72  3.000
 GA8  C51  C50  C53  109.88  3.000
 GA8  C52  C50  C53  111.95  3.000
 GA8  C51  C50  O49  102.81  3.000
 GA8  C53  C50  O49  111.08  3.000
 GA8  C52  C50  O49  111.02  3.000
 GA8  H34  C53  H33  107.70  3.000
 GA8  H34  C53  H32  108.76  3.000
 GA8  H33  C53  H32  107.53  3.000
 GA8  H34  C53  C50  112.51  3.000
 GA8  H33  C53  C50  109.23  3.000
 GA8  H32  C53  C50  110.94  3.000
 GA8  H37  C51  H36  107.84  3.000
 GA8  H37  C51  H35  108.45  3.000
 GA8  H36  C51  H35  107.87  3.000
 GA8  H37  C51  C50  111.45  3.000
 GA8  H36  C51  C50  109.89  3.000
 GA8  H35  C51  C50  111.21  3.000
 GA8  H40  C52  H39  107.54  3.000
 GA8  H40  C52  H38  108.67  3.000
 GA8  H39  C52  H38  107.71  3.000
 GA8  H40  C52  C50  110.89  3.000
 GA8  H39  C52  C50  109.16  3.000
 GA8  H38  C52  C50  112.70  3.000
 GA8  H42  C32  H41  106.84  3.000
 GA8  H42  C32  C38  109.95  3.000
 GA8  H41  C32  C38  109.27  3.000
 GA8  H42  C32  C19  108.84  3.000
 GA8  H41  C32  C19  109.79  3.000
 GA8  C38  C32  C19  112.01  3.000
 GA8  H43  C33  C38  119.64  3.000
 GA8  H43  C33  C34  119.47  3.000
 GA8  C38  C33  C34  120.89  3.000
 GA8  H44  C34  C35  120.06  3.000
 GA8  H44  C34  C33  119.87  3.000
 GA8  C35  C34  C33  120.06  3.000
 GA8  H45  C35  C36  120.51  3.000
 GA8  H45  C35  C34  119.94  3.000
 GA8  C36  C35  C34  119.55  3.000
 GA8  H46  C36  C37  119.77  3.000
 GA8  H46  C36  C35  120.09  3.000
 GA8  C37  C36  C35  120.14  3.000
 GA8  H47  C37  C38  119.50  3.000
 GA8  H47  C37  C36  119.70  3.000
 GA8  C38  C37  C36  120.80  3.000
 GA8  C37  C38  C33  118.54  3.000
 GA8  C33  C38  C32  120.53  3.000
 GA8  C37  C38  C32  120.83  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
 GA8  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 GA8  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 GA8  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 GA8  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 GA8  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 GA8  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 GA8  CONST_07  C26  C27  C28  C23     0.00   0.0  0
 GA8  CONST_08  C26  C25  C24  C23     0.00   0.0  0
 GA8  CONST_09  C27  C28  C23  C24     0.00   0.0  0
 GA8  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 GA8  CONST_11  C28  C27  C26  C25     0.00   0.0  0
 GA8  CONST_12  C28  C23  C24  C25     0.00   0.0  0
 GA8  CONST_13  C36  C35  C34  C33     0.00   0.0  0
 GA8  CONST_14  C36  C37  C38  C33     0.00   0.0  0
 GA8  CONST_15  C37  C36  C35  C34     0.00   0.0  0
 GA8  CONST_16  C37  C38  C33  C34     0.00   0.0  0
 GA8  CONST_17  C38  C37  C36  C35     0.00   0.0  0
 GA8  CONST_18  C38  C33  C34  C35     0.00   0.0  0
 GA8  CONST_19  C4   C3   C2   O39   180.00   0.0  0
 GA8  CONST_20  C6   C7   C2   O39   180.00   0.0  0
 GA8  CONST_21  S8   C5   C4   C3    180.00   0.0  0
 GA8  CONST_22  S8   C5   C6   C7    180.00   0.0  0
 GA8  CONST_23  C27  C28  C23  C21   180.00   0.0  0
 GA8  CONST_24  C25  C24  C23  C21   180.00   0.0  0
 GA8  CONST_25  C36  C37  C38  C32   180.00   0.0  0
 GA8  CONST_26  C34  C33  C38  C32   180.00   0.0  0
 GA8  CONST_27  H5   C4   C3   C2    180.00   0.0  0
 GA8  CONST_28  H6   C6   C7   C2    180.00   0.0  0
 GA8  CONST_29  H7   C7   C2   C3    180.00   0.0  0
 GA8  CONST_30  H4   C3   C4   C5    180.00   0.0  0
 GA8  CONST_31  H24  C25  C24  C23   180.00   0.0  0
 GA8  CONST_32  H25  C28  C23  C24   180.00   0.0  0
 GA8  CONST_33  H23  C24  C25  C26   180.00   0.0  0
 GA8  CONST_34  H45  C35  C34  C33   180.00   0.0  0
 GA8  CONST_35  H47  C37  C38  C33   180.00   0.0  0
 GA8  CONST_36  H46  C36  C35  C34   180.00   0.0  0
 GA8  CONST_37  H43  C33  C34  C35   180.00   0.0  0
 GA8  CONST_38  H44  C34  C35  C36   180.00   0.0  0
 GA8  CONST_39  C23  C21  N20  C19   180.00   0.0  0
 GA8  CONST_40  H22  N20  C21  C23     0.00   0.0  0
 GA8  CONST_41  O22  C21  N20  C19     0.00   0.0  0
 GA8  Var_01    C44  C43  S42  C26    39.16  30.0  1
 GA8  Var_02    C45  C44  C43  S42   -66.11  30.0  1
 GA8  Var_03    C3   C2   O39  C40    -1.04  30.0  2
 GA8  Var_04    O9   S8   C5   C4   -141.29  30.0  2
 GA8  Var_05    C37  C38  C32  C19   -85.48  30.0  2
 GA8  Var_06    C28  C23  C21  N20   141.09  30.0  2
 GA8  Var_07    C16  N11  S8   C5    136.08  30.0  3
 GA8  Var_08    O49  C47  N46  C45  -175.62  30.0  2
 GA8  Var_09    H1   C40  O39  C2    -60.21  30.0  3
 GA8  Var_10    C17  C16  N11  S8     69.63  30.0  3
 GA8  Var_11    C13  C12  N11  S8    136.88  30.0  3
 GA8  Var_12    C14  C13  C12  N11  -179.68  30.0  3
 GA8  Var_13    C52  C50  O49  C47   -59.89  30.0  3
 GA8  Var_14    H11  C14  C13  C12    62.39  30.0  3
 GA8  Var_15    H14  C15  C13  C12   -56.79  30.0  3
 GA8  Var_16    H38  C52  C50  O49    70.85  30.0  3
 GA8  Var_17    H32  C53  C50  O49    51.37  30.0  3
 GA8  Var_18    H35  C51  C50  O49    60.40  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
 GA8  chir_01  C17  C19  C16  O18  negativ
 GA8  chir_02  C19  N20  C32  C17  negativ
 GA8  chir_03  C45  N46  C44  C27  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
 GA8  plan-1  O39  0.020
 GA8  plan-1  C2   0.020
 GA8  plan-1  C3   0.020
 GA8  plan-1  C4   0.020
 GA8  plan-1  C5   0.020
 GA8  plan-1  C6   0.020
 GA8  plan-1  C7   0.020
 GA8  plan-1  S8   0.020
 GA8  plan-1  H4   0.020
 GA8  plan-1  H5   0.020
 GA8  plan-1  H6   0.020
 GA8  plan-1  H7   0.020
 GA8  plan-2  C32  0.020
 GA8  plan-2  C33  0.020
 GA8  plan-2  C34  0.020
 GA8  plan-2  C35  0.020
 GA8  plan-2  C36  0.020
 GA8  plan-2  C37  0.020
 GA8  plan-2  C38  0.020
 GA8  plan-2  H44  0.020
 GA8  plan-2  H45  0.020
 GA8  plan-2  H46  0.020
 GA8  plan-2  H47  0.020
 GA8  plan-2  H43  0.020
 GA8  plan-3  C21  0.020
 GA8  plan-3  C23  0.020
 GA8  plan-3  C24  0.020
 GA8  plan-3  C25  0.020
 GA8  plan-3  C26  0.020
 GA8  plan-3  C27  0.020
 GA8  plan-3  C28  0.020
 GA8  plan-3  S42  0.020
 GA8  plan-3  C45  0.020
 GA8  plan-3  H23  0.020
 GA8  plan-3  H24  0.020
 GA8  plan-3  H25  0.020
 GA8  plan-4  C19  0.020
 GA8  plan-4  N20  0.020
 GA8  plan-4  C21  0.020
 GA8  plan-4  O22  0.020
 GA8  plan-4  C23  0.020
 GA8  plan-4  H22  0.020
 GA8  plan-5  N46  0.020
 GA8  plan-5  C47  0.020
 GA8  plan-5  O48  0.020
 GA8  plan-5  O49  0.020

