# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 03:52:59 2020
#   Inital geometry file: a 231 line input string
#   Ligand name: tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-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)c3ccc4[C@@H](O)CC[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
 GA5  GA5  'tert-butyl [(1R,4S)-4-hydroxy-7-{[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamoyl}-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate'  ligand  98  49  .  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_GA5
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
 GA5  O39  O  O2    0  -0.460   -8.9383   2.5812   0.4338
 GA5  C40  C  CH3   0  -0.442  -10.2309   2.0439   0.2130
 GA5  C2   C  CR6   0   0.402   -7.9441   1.7527   0.7701
 GA5  C3   C  CR16  0  -0.373   -8.0911   0.3754   0.9347
 GA5  C4   C  CR16  0  -0.223   -6.9947  -0.3994   1.2782
 GA5  C5   C  CR6   0  -0.204   -5.7519   0.1873   1.4566
 GA5  C6   C  CR16  0  -0.234   -5.6051   1.5670   1.3194
 GA5  C7   C  CR16  0  -0.328   -6.6912   2.3417   0.9736
 GA5  S8   S  S     0   1.377   -4.3371  -0.8089   1.8115
 GA5  O9   O  OS    0  -0.653   -3.4640  -0.0064   2.6574
 GA5  O10  O  OS    0  -0.652   -4.8093  -2.1040   2.2767
 GA5  N11  N  N     0  -0.584   -3.5425  -1.0635   0.4002
 GA5  C12  C  CH2   0  -0.269   -3.8784  -2.2096  -0.4444
 GA5  C13  C  CH1   0  -0.261   -5.2137  -2.1447  -1.1854
 GA5  C14  C  CH3   0  -0.660   -5.3783  -0.8714  -2.0049
 GA5  C15  C  CH3   0  -0.654   -5.3319  -3.3812  -2.0711
 GA5  C16  C  CH2   0  -0.357   -2.6462  -0.0310  -0.1020
 GA5  C17  C  CH1   0   0.042   -1.1990  -0.2514   0.3291
 GA5  O18  O  OH1   0  -0.655   -0.6837  -1.4808  -0.1322
 GA5  C19  C  CH1   0  -0.097   -0.3006   0.9342  -0.0524
 GA5  N20  N  NH1   0  -0.640    1.0152   0.7453   0.5119
 GA5  C21  C  C     0   0.526    1.6011   1.5866   1.3849
 GA5  O22  O  O     0  -0.481    1.0301   2.5350   1.9031
 GA5  C23  C  CR6   0  -0.028    3.0265   1.2717   1.7008
 GA5  C24  C  CR16  0  -0.279    3.5167   1.5061   2.9838
 GA5  C25  C  CR16  0  -0.291    4.8324   1.2091   3.2822
 GA5  C26  C  CR6   0   0.032    5.7037   0.7006   2.3150
 GA5  C27  C  CR6   0   0.152    5.2251   0.5021   1.0209
 GA5  C28  C  CR16  0  -0.338    3.8915   0.7864   0.7337
 GA5  C42  C  CH1   0  -0.001    7.1450   0.3947   2.6850
 GA5  C43  C  CH2   0  -0.482    7.7638  -0.5976   1.7167
 GA5  C44  C  CH2   0  -0.459    7.5619  -0.1107   0.2912
 GA5  C45  C  CH1   0  -0.203    6.0868  -0.0671  -0.0924
 GA5  N46  N  NH1   0  -0.645    5.6005  -1.3834  -0.4694
 GA5  C47  C  C     0   0.768    4.7512  -1.5750  -1.5030
 GA5  O48  O  O     0  -0.514    4.4411  -0.7164  -2.3068
 GA5  O49  O  O2    0  -0.502    4.3215  -2.8356  -1.5188
 GA5  C50  C  CT    0   0.193    3.2949  -3.2934  -2.4397
 GA5  C51  C  CH3   0  -0.667    3.7786  -3.2296  -3.8830
 GA5  C52  C  CH3   0  -0.660    3.0841  -4.7448  -2.0279
 GA5  C53  C  CH3   0  -0.702    2.0000  -2.5126  -2.2398
 GA5  C32  C  CH2   0  -0.570   -0.1933   1.1722  -1.5681
 GA5  C33  C  CR16  0  -0.327    2.0432   2.0676  -2.3057
 GA5  C34  C  CR16  0  -0.242    2.9200   3.1173  -2.5461
 GA5  C35  C  CR16  0  -0.272    2.4989   4.4285  -2.3741
 GA5  C36  C  CR16  0  -0.241    1.1966   4.6802  -1.9599
 GA5  C37  C  CR16  0  -0.294    0.3268   3.6271  -1.7158
 GA5  C38  C  CR6   0   0.168    0.7389   2.3073  -1.8844
 GA5  H1   H  HCH3  0   0.266  -10.8725   2.8839  -0.0388
 GA5  H2   H  HCH3  0   0.235  -10.2376   1.3333  -0.6167
 GA5  H3   H  HCH3  0   0.235  -10.6241   1.5528   1.1059
 GA5  H4   H  HCR6  0   0.293   -9.0474  -0.1111   0.8031
 GA5  H5   H  HCR6  0   0.287   -7.1302  -1.4639   1.4108
 GA5  H6   H  HCR6  0   0.281   -4.6525   2.0493   1.4934
 GA5  H7   H  HCR6  0   0.278   -6.5817   3.4132   0.8669
 GA5  H8   H  HCH2  0   0.245   -3.0742  -2.2890  -1.1774
 GA5  H9   H  HCH2  0   0.263   -3.8303  -3.1224   0.1506
 GA5  H10  H  HCH1  0   0.230   -6.0239  -2.1908  -0.4517
 GA5  H11  H  HCH3  0   0.218   -4.5857  -0.7741  -2.7512
 GA5  H12  H  HCH3  0   0.236   -6.3295  -0.8841  -2.5393
 GA5  H13  H  HCH3  0   0.233   -5.3749   0.0266  -1.3854
 GA5  H14  H  HCH3  0   0.230   -5.2398  -4.3022  -1.4928
 GA5  H15  H  HCH3  0   0.234   -6.2977  -3.4047  -2.5772
 GA5  H16  H  HCH3  0   0.219   -4.5556  -3.3898  -2.8401
 GA5  H17  H  HCH2  0   0.273   -2.7342  -0.0230  -1.1904
 GA5  H18  H  HCH2  0   0.271   -2.9694   0.9619   0.2181
 GA5  H19  H  HCH1  0   0.259   -1.1814  -0.3214   1.4189
 GA5  H20  H  HOH1  0   0.450   -0.7911  -1.5413  -1.0873
 GA5  H21  H  HCH1  0   0.273   -0.7236   1.8271   0.4114
 GA5  H22  H  HNH1  0   0.390    1.5153  -0.0838   0.2323
 GA5  H23  H  HCR6  0   0.258    2.8657   1.9016   3.7527
 GA5  H24  H  HCR6  0   0.248    5.1811   1.3755   4.2935
 GA5  H25  H  HCR6  0   0.256    3.5410   0.6503  -0.2827
 GA5  H27  H  HCH1  0   0.234    7.7123   1.3326   2.6018
 GA5  H28  H  HCH2  0   0.253    8.8281  -0.7002   1.9356
 GA5  H29  H  HCH2  0   0.231    7.3151  -1.5865   1.8632
 GA5  H30  H  HCH2  0   0.247    7.9724   0.8985   0.1956
 GA5  H31  H  HCH2  0   0.258    8.1009  -0.7352  -0.4221
 GA5  H32  H  HCH1  0   0.284    5.9791   0.5661  -0.9735
 GA5  H33  H  HNH1  0   0.396    5.6872  -2.1258   0.2086
 GA5  H34  H  HCH3  0   0.235    4.7304  -3.7504  -4.0007
 GA5  H35  H  HCH3  0   0.233    3.0507  -3.7263  -4.5259
 GA5  H36  H  HCH3  0   0.246    3.8931  -2.2077  -4.2370
 GA5  H37  H  HCH3  0   0.238    2.7509  -4.8207  -0.9918
 GA5  H38  H  HCH3  0   0.231    2.3197  -5.1976  -2.6588
 GA5  H39  H  HCH3  0   0.239    3.9989  -5.3286  -2.1394
 GA5  H40  H  HCH3  0   0.251    2.0734  -1.4864  -2.5948
 GA5  H41  H  HCH3  0   0.242    1.1998  -2.9990  -2.7990
 GA5  H42  H  HCH3  0   0.237    1.7067  -2.5050  -1.1885
 GA5  H43  H  HCH2  0   0.244    0.1558   0.2644  -2.0707
 GA5  H44  H  HCH2  0   0.273   -1.1866   1.3897  -1.9679
 GA5  H45  H  HCR6  0   0.254    2.3855   1.0496  -2.4523
 GA5  H46  H  HCR6  0   0.251    3.9322   2.9059  -2.8667
 GA5  H47  H  HCR6  0   0.252    3.1782   5.2498  -2.5631
 GA5  H48  H  HCR6  0   0.253    0.8575   5.6995  -1.8264
 GA5  H49  H  HCR6  0   0.246   -0.6865   3.8350  -1.3910
 GA5  O41  O  OH1   0  -0.665    7.2506  -0.1169   3.9954
 GA5  H26  H  HOH1  0   0.460    7.3429   0.6145   4.6115

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
 GA5  C51  C50  single    1.524  0.020  1.524
 GA5  C53  C50  single    1.525  0.020  1.525
 GA5  C52  C50  single    1.523  0.020  1.523
 GA5  C50  O49  single    1.453  0.020  1.453
 GA5  C35  C36  aromatic  1.390  0.020  1.390
 GA5  C35  C34  aromatic  1.388  0.020  1.388
 GA5  C36  C37  aromatic  1.388  0.020  1.388
 GA5  O49  C47  single    1.332  0.020  1.332
 GA5  C34  C33  aromatic  1.389  0.020  1.389
 GA5  C37  C38  aromatic  1.393  0.020  1.393
 GA5  O48  C47  double    1.216  0.020  1.216
 GA5  O39  C40  single    1.417  0.020  1.417
 GA5  O39  C2   single    1.337  0.020  1.337
 GA5  C47  N46  single    1.351  0.020  1.351
 GA5  C3   C2   aromatic  1.395  0.020  1.395
 GA5  C3   C4   aromatic  1.386  0.020  1.386
 GA5  C33  C38  aromatic  1.391  0.020  1.391
 GA5  C38  C32  single    1.503  0.020  1.503
 GA5  C2   C7   aromatic  1.399  0.020  1.399
 GA5  C4   C5   aromatic  1.386  0.020  1.386
 GA5  O9   S8   double    1.457  0.020  1.457
 GA5  C7   C6   aromatic  1.378  0.020  1.378
 GA5  C5   C6   aromatic  1.394  0.020  1.394
 GA5  C5   S8   single    1.766  0.020  1.766
 GA5  C32  C19  single    1.538  0.020  1.538
 GA5  N46  C45  single    1.453  0.020  1.453
 GA5  S8   O10  double    1.455  0.020  1.455
 GA5  S8   N11  single    1.640  0.020  1.640
 GA5  C45  C44  single    1.525  0.020  1.525
 GA5  C45  C27  single    1.519  0.020  1.519
 GA5  C19  N20  single    1.444  0.020  1.444
 GA5  C19  C17  single    1.536  0.020  1.536
 GA5  C28  C27  aromatic  1.393  0.020  1.393
 GA5  C28  C23  aromatic  1.385  0.020  1.385
 GA5  C44  C43  single    1.520  0.020  1.520
 GA5  N11  C16  single    1.457  0.020  1.457
 GA5  N11  C12  single    1.463  0.020  1.463
 GA5  C16  C17  single    1.526  0.020  1.526
 GA5  N20  C21  single    1.347  0.020  1.347
 GA5  C27  C26  aromatic  1.394  0.020  1.394
 GA5  O22  C21  double    1.222  0.020  1.222
 GA5  C21  C23  single    1.494  0.020  1.494
 GA5  C17  O18  single    1.411  0.020  1.411
 GA5  C23  C24  aromatic  1.393  0.020  1.393
 GA5  C43  C42  single    1.518  0.020  1.518
 GA5  C12  C13  single    1.528  0.020  1.528
 GA5  C26  C42  single    1.519  0.020  1.519
 GA5  C26  C25  aromatic  1.398  0.020  1.398
 GA5  C42  O41  single    1.411  0.020  1.411
 GA5  C24  C25  aromatic  1.381  0.020  1.381
 GA5  C14  C13  single    1.523  0.020  1.523
 GA5  C13  C15  single    1.525  0.020  1.525
 GA5  C40  H1   single    0.970  0.020  1.090
 GA5  C40  H2   single    0.970  0.020  1.090
 GA5  C40  H3   single    0.970  0.020  1.090
 GA5  C3   H4   single    0.930  0.020  1.080
 GA5  C4   H5   single    0.930  0.020  1.080
 GA5  C6   H6   single    0.930  0.020  1.080
 GA5  C7   H7   single    0.930  0.020  1.080
 GA5  C12  H8   single    0.970  0.020  1.090
 GA5  C12  H9   single    0.970  0.020  1.090
 GA5  C13  H10  single    0.970  0.020  1.090
 GA5  C14  H11  single    0.970  0.020  1.090
 GA5  C14  H12  single    0.970  0.020  1.090
 GA5  C14  H13  single    0.970  0.020  1.090
 GA5  C15  H14  single    0.970  0.020  1.090
 GA5  C15  H15  single    0.970  0.020  1.090
 GA5  C15  H16  single    0.970  0.020  1.090
 GA5  C16  H17  single    0.970  0.020  1.090
 GA5  C16  H18  single    0.970  0.020  1.090
 GA5  C17  H19  single    0.970  0.020  1.090
 GA5  O18  H20  single    0.850  0.020  0.980
 GA5  C19  H21  single    0.970  0.020  1.090
 GA5  N20  H22  single    0.860  0.020  1.020
 GA5  C24  H23  single    0.930  0.020  1.080
 GA5  C25  H24  single    0.930  0.020  1.080
 GA5  C28  H25  single    0.930  0.020  1.080
 GA5  O41  H26  single    0.850  0.020  0.980
 GA5  C42  H27  single    0.970  0.020  1.090
 GA5  C43  H28  single    0.970  0.020  1.090
 GA5  C43  H29  single    0.970  0.020  1.090
 GA5  C44  H30  single    0.970  0.020  1.090
 GA5  C44  H31  single    0.970  0.020  1.090
 GA5  C45  H32  single    0.970  0.020  1.090
 GA5  N46  H33  single    0.860  0.020  1.020
 GA5  C51  H34  single    0.970  0.020  1.090
 GA5  C51  H35  single    0.970  0.020  1.090
 GA5  C51  H36  single    0.970  0.020  1.090
 GA5  C52  H37  single    0.970  0.020  1.090
 GA5  C52  H38  single    0.970  0.020  1.090
 GA5  C52  H39  single    0.970  0.020  1.090
 GA5  C53  H40  single    0.970  0.020  1.090
 GA5  C53  H41  single    0.970  0.020  1.090
 GA5  C53  H42  single    0.970  0.020  1.090
 GA5  C32  H43  single    0.970  0.020  1.090
 GA5  C32  H44  single    0.970  0.020  1.090
 GA5  C33  H45  single    0.930  0.020  1.080
 GA5  C34  H46  single    0.930  0.020  1.080
 GA5  C35  H47  single    0.930  0.020  1.080
 GA5  C36  H48  single    0.930  0.020  1.080
 GA5  C37  H49  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
 GA5  C2   O39  C40  118.85  3.000
 GA5  H3   C40  H2   109.04  3.000
 GA5  H3   C40  H1   108.93  3.000
 GA5  H2   C40  H1   108.85  3.000
 GA5  H3   C40  O39  111.81  3.000
 GA5  H2   C40  O39  111.75  3.000
 GA5  H1   C40  O39  106.36  3.000
 GA5  C7   C2   C3   119.52  3.000
 GA5  C7   C2   O39  116.20  3.000
 GA5  C3   C2   O39  124.27  3.000
 GA5  H4   C3   C4   118.59  3.000
 GA5  H4   C3   C2   121.55  3.000
 GA5  C4   C3   C2   119.86  3.000
 GA5  H5   C4   C5   120.89  3.000
 GA5  H5   C4   C3   118.80  3.000
 GA5  C5   C4   C3   120.32  3.000
 GA5  S8   C5   C6   119.58  3.000
 GA5  S8   C5   C4   120.36  3.000
 GA5  C6   C5   C4   120.04  3.000
 GA5  H6   C6   C7   118.93  3.000
 GA5  H6   C6   C5   121.20  3.000
 GA5  C7   C6   C5   119.87  3.000
 GA5  H7   C7   C6   120.10  3.000
 GA5  H7   C7   C2   119.53  3.000
 GA5  C6   C7   C2   120.36  3.000
 GA5  N11  S8   O10  107.11  3.000
 GA5  N11  S8   O9   107.15  3.000
 GA5  O10  S8   O9   119.95  3.000
 GA5  N11  S8   C5   107.63  3.000
 GA5  O10  S8   C5   107.84  3.000
 GA5  O9   S8   C5   106.62  3.000
 GA5  C16  N11  C12  119.84  3.000
 GA5  C12  N11  S8   120.49  3.000
 GA5  C16  N11  S8   119.01  3.000
 GA5  H9   C12  H8   105.85  3.000
 GA5  H9   C12  C13  109.79  3.000
 GA5  H8   C12  C13  108.74  3.000
 GA5  H9   C12  N11  109.31  3.000
 GA5  H8   C12  N11  106.00  3.000
 GA5  C13  C12  N11  116.57  3.000
 GA5  H10  C13  C15  107.32  3.000
 GA5  H10  C13  C14  108.42  3.000
 GA5  C15  C13  C14  110.91  3.000
 GA5  H10  C13  C12  108.66  3.000
 GA5  C15  C13  C12  108.35  3.000
 GA5  C14  C13  C12  113.00  3.000
 GA5  H13  C14  H12  106.88  3.000
 GA5  H13  C14  H11  108.19  3.000
 GA5  H12  C14  H11  107.39  3.000
 GA5  H13  C14  C13  112.47  3.000
 GA5  H12  C14  C13  110.37  3.000
 GA5  H11  C14  C13  111.31  3.000
 GA5  H16  C15  H15  107.60  3.000
 GA5  H16  C15  H14  107.84  3.000
 GA5  H15  C15  H14  107.60  3.000
 GA5  H16  C15  C13  111.09  3.000
 GA5  H15  C15  C13  110.83  3.000
 GA5  H14  C15  C13  111.70  3.000
 GA5  H18  C16  H17  105.17  3.000
 GA5  H18  C16  C17  109.21  3.000
 GA5  H17  C16  C17  111.04  3.000
 GA5  H18  C16  N11  111.18  3.000
 GA5  H17  C16  N11  107.42  3.000
 GA5  C17  C16  N11  112.57  3.000
 GA5  H19  C17  C19  106.73  3.000
 GA5  H19  C17  O18  105.34  3.000
 GA5  C19  C17  O18  112.21  3.000
 GA5  H19  C17  C16  107.84  3.000
 GA5  O18  C17  C16  112.33  3.000
 GA5  C19  C17  C16  111.91  3.000
 GA5  H20  O18  C17  109.78  3.000
 GA5  H21  C19  C32  108.62  3.000
 GA5  H21  C19  N20  107.10  3.000
 GA5  C32  C19  N20  109.99  3.000
 GA5  H21  C19  C17  107.41  3.000
 GA5  N20  C19  C17  109.57  3.000
 GA5  C32  C19  C17  113.90  3.000
 GA5  H22  N20  C21  118.55  3.000
 GA5  H22  N20  C19  116.83  3.000
 GA5  C21  N20  C19  124.61  3.000
 GA5  C23  C21  O22  121.32  3.000
 GA5  C23  C21  N20  114.87  3.000
 GA5  O22  C21  N20  123.80  3.000
 GA5  C28  C23  C24  118.82  3.000
 GA5  C24  C23  C21  119.67  3.000
 GA5  C28  C23  C21  121.48  3.000
 GA5  H23  C24  C25  119.87  3.000
 GA5  H23  C24  C23  120.26  3.000
 GA5  C25  C24  C23  119.86  3.000
 GA5  H24  C25  C26  120.11  3.000
 GA5  H24  C25  C24  118.39  3.000
 GA5  C26  C25  C24  121.50  3.000
 GA5  C42  C26  C27  121.55  3.000
 GA5  C42  C26  C25  119.75  3.000
 GA5  C27  C26  C25  118.70  3.000
 GA5  C45  C27  C28  117.94  3.000
 GA5  C28  C27  C26  119.40  3.000
 GA5  C45  C27  C26  122.62  3.000
 GA5  H25  C28  C27  118.51  3.000
 GA5  H25  C28  C23  119.78  3.000
 GA5  C27  C28  C23  121.68  3.000
 GA5  H27  C42  C43  107.39  3.000
 GA5  H27  C42  O41  109.95  3.000
 GA5  C43  C42  O41  108.96  3.000
 GA5  H27  C42  C26  107.42  3.000
 GA5  O41  C42  C26  111.74  3.000
 GA5  C43  C42  C26  111.28  3.000
 GA5  H29  C43  H28  106.72  3.000
 GA5  H29  C43  C44  111.11  3.000
 GA5  H28  C43  C44  110.35  3.000
 GA5  H29  C43  C42  109.74  3.000
 GA5  H28  C43  C42  109.33  3.000
 GA5  C44  C43  C42  109.55  3.000
 GA5  H31  C44  H30  106.60  3.000
 GA5  H31  C44  C45  109.26  3.000
 GA5  H30  C44  C45  108.34  3.000
 GA5  H31  C44  C43  111.37  3.000
 GA5  H30  C44  C43  109.14  3.000
 GA5  C45  C44  C43  111.94  3.000
 GA5  H32  C45  N46  106.46  3.000
 GA5  H32  C45  C44  108.39  3.000
 GA5  N46  C45  C44  111.30  3.000
 GA5  H32  C45  C27  108.58  3.000
 GA5  C44  C45  C27  112.04  3.000
 GA5  N46  C45  C27  109.87  3.000
 GA5  H33  N46  C47  117.61  3.000
 GA5  H33  N46  C45  117.61  3.000
 GA5  C47  N46  C45  122.49  3.000
 GA5  O49  C47  O48  125.31  3.000
 GA5  O48  C47  N46  124.44  3.000
 GA5  O49  C47  N46  110.24  3.000
 GA5  C50  O49  C47  122.25  3.000
 GA5  C53  C50  C52  109.56  3.000
 GA5  C52  C50  C51  109.87  3.000
 GA5  C53  C50  C51  111.86  3.000
 GA5  C52  C50  O49  103.10  3.000
 GA5  C53  C50  O49  110.82  3.000
 GA5  C51  C50  O49  111.28  3.000
 GA5  H36  C51  H35  107.83  3.000
 GA5  H36  C51  H34  108.76  3.000
 GA5  H35  C51  H34  107.52  3.000
 GA5  H36  C51  C50  112.40  3.000
 GA5  H35  C51  C50  109.11  3.000
 GA5  H34  C51  C50  111.05  3.000
 GA5  H39  C52  H38  107.85  3.000
 GA5  H39  C52  H37  108.42  3.000
 GA5  H38  C52  H37  107.86  3.000
 GA5  H39  C52  C50  111.48  3.000
 GA5  H38  C52  C50  109.66  3.000
 GA5  H37  C52  C50  111.42  3.000
 GA5  H42  C53  H41  107.44  3.000
 GA5  H42  C53  H40  109.01  3.000
 GA5  H41  C53  H40  107.62  3.000
 GA5  H42  C53  C50  110.97  3.000
 GA5  H41  C53  C50  109.11  3.000
 GA5  H40  C53  C50  112.50  3.000
 GA5  H44  C32  H43  106.68  3.000
 GA5  H44  C32  C38  109.67  3.000
 GA5  H43  C32  C38  109.38  3.000
 GA5  H44  C32  C19  109.15  3.000
 GA5  H43  C32  C19  110.27  3.000
 GA5  C38  C32  C19  111.57  3.000
 GA5  H45  C33  C38  119.92  3.000
 GA5  H45  C33  C34  119.15  3.000
 GA5  C38  C33  C34  120.93  3.000
 GA5  H46  C34  C35  120.32  3.000
 GA5  H46  C34  C33  119.60  3.000
 GA5  C35  C34  C33  120.07  3.000
 GA5  H47  C35  C36  120.18  3.000
 GA5  H47  C35  C34  120.32  3.000
 GA5  C36  C35  C34  119.50  3.000
 GA5  H48  C36  C37  119.77  3.000
 GA5  H48  C36  C35  120.06  3.000
 GA5  C37  C36  C35  120.17  3.000
 GA5  H49  C37  C38  119.63  3.000
 GA5  H49  C37  C36  119.55  3.000
 GA5  C38  C37  C36  120.82  3.000
 GA5  C37  C38  C33  118.51  3.000
 GA5  C33  C38  C32  121.01  3.000
 GA5  C37  C38  C32  120.45  3.000
 GA5  H26  O41  C42  109.07  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
 GA5  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 GA5  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 GA5  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 GA5  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 GA5  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 GA5  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 GA5  CONST_07  C26  C27  C28  C23     0.00   0.0  0
 GA5  CONST_08  C26  C25  C24  C23     0.00   0.0  0
 GA5  CONST_09  C27  C28  C23  C24     0.00   0.0  0
 GA5  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 GA5  CONST_11  C28  C27  C26  C25     0.00   0.0  0
 GA5  CONST_12  C28  C23  C24  C25     0.00   0.0  0
 GA5  CONST_13  C36  C35  C34  C33     0.00   0.0  0
 GA5  CONST_14  C36  C37  C38  C33     0.00   0.0  0
 GA5  CONST_15  C37  C36  C35  C34     0.00   0.0  0
 GA5  CONST_16  C37  C38  C33  C34     0.00   0.0  0
 GA5  CONST_17  C38  C37  C36  C35     0.00   0.0  0
 GA5  CONST_18  C38  C33  C34  C35     0.00   0.0  0
 GA5  CONST_19  C4   C3   C2   O39   180.00   0.0  0
 GA5  CONST_20  C6   C7   C2   O39   180.00   0.0  0
 GA5  CONST_21  S8   C5   C4   C3    180.00   0.0  0
 GA5  CONST_22  S8   C5   C6   C7    180.00   0.0  0
 GA5  CONST_23  C27  C28  C23  C21   180.00   0.0  0
 GA5  CONST_24  C25  C24  C23  C21   180.00   0.0  0
 GA5  CONST_25  C36  C37  C38  C32   180.00   0.0  0
 GA5  CONST_26  C34  C33  C38  C32   180.00   0.0  0
 GA5  CONST_27  H5   C4   C3   C2    180.00   0.0  0
 GA5  CONST_28  H6   C6   C7   C2    180.00   0.0  0
 GA5  CONST_29  H7   C7   C2   C3    180.00   0.0  0
 GA5  CONST_30  H4   C3   C4   C5    180.00   0.0  0
 GA5  CONST_31  H24  C25  C24  C23   180.00   0.0  0
 GA5  CONST_32  H25  C28  C23  C24   180.00   0.0  0
 GA5  CONST_33  H23  C24  C25  C26   180.00   0.0  0
 GA5  CONST_34  H47  C35  C34  C33   180.00   0.0  0
 GA5  CONST_35  H49  C37  C38  C33   180.00   0.0  0
 GA5  CONST_36  H48  C36  C35  C34   180.00   0.0  0
 GA5  CONST_37  H45  C33  C34  C35   180.00   0.0  0
 GA5  CONST_38  H46  C34  C35  C36   180.00   0.0  0
 GA5  CONST_39  C23  C21  N20  C19   180.00   0.0  0
 GA5  CONST_40  H22  N20  C21  C23     0.00   0.0  0
 GA5  CONST_41  O22  C21  N20  C19     0.00   0.0  0
 GA5  Var_01    C45  C44  C43  C42   -64.41  30.0  1
 GA5  Var_02    C3   C2   O39  C40    -0.63  30.0  2
 GA5  Var_03    O9   S8   C5   C4   -147.97  30.0  2
 GA5  Var_04    C37  C38  C32  C19   -77.05  30.0  2
 GA5  Var_05    C28  C23  C21  N20    36.81  30.0  2
 GA5  Var_06    C16  N11  S8   C5     81.51  30.0  3
 GA5  Var_07    O49  C47  N46  C45  -171.46  30.0  1
 GA5  Var_08    H1   C40  O39  C2    179.67  30.0  3
 GA5  Var_09    C17  C16  N11  S8     93.74  30.0  3
 GA5  Var_10    C13  C12  N11  S8     71.89  30.0  3
 GA5  Var_11    C14  C13  C12  N11    53.10  30.0  3
 GA5  Var_12    C51  C50  O49  C47    65.69  30.0  3
 GA5  Var_13    H11  C14  C13  C12    59.08  30.0  3
 GA5  Var_14    H14  C15  C13  C12    56.80  30.0  3
 GA5  Var_15    H34  C51  C50  O49    52.64  30.0  3
 GA5  Var_16    H40  C53  C50  O49    71.50  30.0  3
 GA5  Var_17    H37  C52  C50  O49    60.47  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
 GA5  chir_01  C17  C19  C16  O18  negativ
 GA5  chir_02  C19  N20  C32  C17  negativ
 GA5  chir_03  C42  C43  C26  O41  negativ
 GA5  chir_04  C45  N46  C27  C44  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
 GA5  plan-1  O39  0.020
 GA5  plan-1  C2   0.020
 GA5  plan-1  C3   0.020
 GA5  plan-1  C4   0.020
 GA5  plan-1  C5   0.020
 GA5  plan-1  C6   0.020
 GA5  plan-1  C7   0.020
 GA5  plan-1  S8   0.020
 GA5  plan-1  H4   0.020
 GA5  plan-1  H5   0.020
 GA5  plan-1  H6   0.020
 GA5  plan-1  H7   0.020
 GA5  plan-2  C32  0.020
 GA5  plan-2  C33  0.020
 GA5  plan-2  C34  0.020
 GA5  plan-2  C35  0.020
 GA5  plan-2  C36  0.020
 GA5  plan-2  C37  0.020
 GA5  plan-2  C38  0.020
 GA5  plan-2  H45  0.020
 GA5  plan-2  H46  0.020
 GA5  plan-2  H47  0.020
 GA5  plan-2  H48  0.020
 GA5  plan-2  H49  0.020
 GA5  plan-3  C21  0.020
 GA5  plan-3  C23  0.020
 GA5  plan-3  C24  0.020
 GA5  plan-3  C25  0.020
 GA5  plan-3  C26  0.020
 GA5  plan-3  C27  0.020
 GA5  plan-3  C28  0.020
 GA5  plan-3  C42  0.020
 GA5  plan-3  C45  0.020
 GA5  plan-3  H23  0.020
 GA5  plan-3  H24  0.020
 GA5  plan-3  H25  0.020
 GA5  plan-4  C19  0.020
 GA5  plan-4  N20  0.020
 GA5  plan-4  C21  0.020
 GA5  plan-4  O22  0.020
 GA5  plan-4  C23  0.020
 GA5  plan-4  H22  0.020
 GA5  plan-5  N46  0.020
 GA5  plan-5  C47  0.020
 GA5  plan-5  O48  0.020
 GA5  plan-5  O49  0.020

