# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:31:24 2022
#   Inital geometry file: a 229 line input string
#   Ligand name: (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](COC(=O)Nc1ccc(cc1)C(F)(F)F)[C@H]2OC(=O)[C@H]3CCCN3C(=O)c4coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]2C)n4
#
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
 O8S  O8S  '(2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate'  ligand  93  52  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O8S
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
 O8S  C13   C  C     0   0.130  253.9150  261.6644  249.3048
 O8S  C15   C  C1    0  -0.262  252.9523  260.9733  248.4416
 O8S  C17   C  CH2   0  -0.348  251.7301  260.5200  246.3091
 O8S  C20   C  C1    0  -0.412  252.8948  258.0620  243.7163
 O8S  C21   C  C1    0  -0.149  253.2072  256.7909  243.4785
 O8S  C22   C  CH1   0  -0.303  253.7963  256.2573  242.2077
 O8S  C24   C  CH1   0   0.039  255.2186  255.7480  242.5228
 O8S  C26   C  CH3   0  -0.677  255.1642  254.0102  240.6911
 O8S  C02   C  CH1   0   0.014  254.6811  262.0491  251.7119
 O8S  C03   C  CH2   0  -0.598  255.5722  260.9734  252.3607
 O8S  C04   C  C     0   0.412  256.5233  260.3834  251.3537
 O8S  C05   C  CH2   0  -0.698  256.4729  258.8778  251.1872
 O8S  C06   C  CR5   0   0.508  257.2621  258.4292  250.0210
 O8S  C08   C  CR5   0  -0.008  257.9760  257.9888  248.0806
 O8S  C09   C  CR15  0  -0.009  258.9939  257.7697  248.9422
 O8S  C12   C  C1    0  -0.304  253.8441  261.4432  250.6269
 O8S  C14   C  CH3   0  -0.767  254.8838  262.6008  248.6476
 O8S  C16   C  C1    0  -0.227  252.8360  261.1272  247.1202
 O8S  C19   C  C     0   0.557  252.4394  258.5191  245.0535
 O8S  C23   C  CH3   0  -0.696  253.7513  257.2345  241.0408
 O8S  C25   C  CH1   0  -0.318  255.9675  255.1349  241.3368
 O8S  C27   C  CH2   0  -0.172  257.3181  254.6135  241.8291
 O8S  C29   C  C     0   0.756  258.8652  255.0028  240.0838
 O8S  C31   C  CR6   0   0.382  260.4391  254.8875  238.1770
 O8S  C32   C  CR16  0  -0.331  260.9513  254.0099  237.2175
 O8S  C33   C  CR16  0  -0.268  261.8343  254.4495  236.2507
 O8S  C34   C  CR6   0  -0.217  262.2277  255.7816  236.2174
 O8S  C35   C  CT    0   1.051  263.1913  256.2833  235.1949
 O8S  C39   C  CR16  0  -0.258  261.7310  256.6545  237.1772
 O8S  C40   C  CR16  0  -0.304  260.8456  256.2238  238.1495
 O8S  C43   C  C     0   0.618  256.1753  257.0826  244.2751
 O8S  C44   C  CH1   0  -0.189  256.9904  258.3449  244.4808
 O8S  C45   C  CH2   0  -0.487  256.2421  259.5954  243.9778
 O8S  C46   C  CH2   0  -0.467  256.5963  260.6581  245.0084
 O8S  C47   C  CH2   0  -0.271  256.6171  259.8706  246.3081
 O8S  C49   C  C     0   0.498  257.9770  257.7758  246.6174
 O8S  F36   F  F     0  -0.305  263.3024  255.4614  234.1462
 O8S  F37   F  F     0  -0.317  264.4284  256.4330  235.6984
 O8S  F38   F  F     0  -0.312  262.8329  257.4834  234.7164
 O8S  N07   N  N     0  -0.412  256.8745  258.4028  248.7973
 O8S  N18   N  NH1   0  -0.648  252.1849  259.8410  245.1157
 O8S  N30   N  NH1   0  -0.772  259.5534  254.3525  239.1048
 O8S  N48   N  NT    0  -0.483  257.1980  258.5966  245.8908
 O8S  O01   O  OH1   0  -0.663  253.7880  262.5897  252.6617
 O8S  O10   O  O     0  -0.388  258.5434  258.0614  250.1794
 O8S  O11   O  O     0  -0.377  257.2800  261.0655  250.7058
 O8S  O28   O  O2    0  -0.482  258.1235  254.1221  240.7562
 O8S  O41   O  O     0  -0.478  258.9136  256.1866  240.3207
 O8S  O42   O  O2    0  -0.471  256.0111  256.8596  242.9770
 O8S  O50   O  O     0  -0.477  258.6508  256.8839  246.1189
 O8S  O51   O  O     0  -0.425  255.7298  256.4002  245.1568
 O8S  O52   O  O     0  -0.489  252.3132  257.7703  246.0140
 O8S  H151  H  H     0   0.241  252.2515  260.3135  248.9481
 O8S  H172  H  HCH2  0   0.265  251.0554  261.3164  245.9853
 O8S  H171  H  HCH2  0   0.257  251.1394  259.8329  246.9148
 O8S  H201  H  H     0   0.271  253.0043  258.8146  242.9430
 O8S  H211  H  H     0   0.261  253.0791  256.0659  244.2763
 O8S  H221  H  HCH1  0   0.272  253.2167  255.3659  241.9438
 O8S  H241  H  HCH1  0   0.263  255.1446  255.0011  243.3203
 O8S  H263  H  HCH3  0   0.245  254.2463  254.3728  240.2296
 O8S  H262  H  HCH3  0   0.249  255.7418  253.5253  239.9053
 O8S  H261  H  HCH3  0   0.230  254.8955  253.2483  241.4258
 O8S  H021  H  HCH1  0   0.231  255.3343  262.8290  251.3083
 O8S  H031  H  HCH2  0   0.262  254.9469  260.1986  252.8092
 O8S  H032  H  HCH2  0   0.291  256.1639  261.4259  253.1641
 O8S  H052  H  HCH2  0   0.317  255.4310  258.5742  251.0590
 O8S  H051  H  HCH2  0   0.324  256.8129  258.4156  252.1191
 O8S  H091  H  HCR5  0   0.310  260.0154  257.4435  248.8385
 O8S  H122  H  H     0   0.249  253.0986  260.7357  250.9846
 O8S  H141  H  HCH3  0   0.254  255.4920  263.1540  249.3574
 O8S  H142  H  HCH3  0   0.257  255.5649  262.0557  247.9911
 O8S  H143  H  HCH3  0   0.244  254.3584  263.3261  248.0242
 O8S  H161  H  H     0   0.254  253.5167  261.7746  246.5751
 O8S  H231  H  HCH3  0   0.246  252.7342  257.5919  240.8802
 O8S  H232  H  HCH3  0   0.234  254.3887  258.1033  241.2057
 O8S  H233  H  HCH3  0   0.251  254.0724  256.7581  240.1150
 O8S  H251  H  HCH1  0   0.261  256.1446  255.9215  240.5966
 O8S  H271  H  HCH2  0   0.255  257.1678  253.7558  242.4871
 O8S  H272  H  HCH2  0   0.256  257.8700  255.3714  242.3842
 O8S  H321  H  HCR6  0   0.280  260.6514  252.9689  237.2253
 O8S  H331  H  HCR6  0   0.272  262.2024  253.7372  235.5248
 O8S  H391  H  HCR6  0   0.274  262.0227  257.6970  237.1810
 O8S  H401  H  HCR6  0   0.289  260.4823  256.9335  238.8734
 O8S  H441  H  HCH1  0   0.298  257.9442  258.2356  243.9545
 O8S  H451  H  HCH2  0   0.268  256.5330  259.8541  242.9619
 O8S  H452  H  HCH2  0   0.260  255.1638  259.4283  243.9823
 O8S  H462  H  HCH2  0   0.245  257.5839  261.0781  244.8079
 O8S  H461  H  HCH2  0   0.259  255.8782  261.4774  245.0340
 O8S  H471  H  HCH2  0   0.262  257.2197  260.3464  247.0788
 O8S  H472  H  HCH2  0   0.242  255.6062  259.7360  246.7014
 O8S  H181  H  HNH1  0   0.404  252.3075  260.3962  244.2845
 O8S  H301  H  HNH1  0   0.421  259.3914  253.3579  239.0332
 O8S  H011  H  HOH1  0   0.452  254.3035  263.0114  253.3575

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
 O8S  F36  C35   single    1.337  0.020  1.337
 O8S  F38  C35   single    1.341  0.020  1.341
 O8S  C39  C40   aromatic  1.384  0.020  1.384
 O8S  C39  C34   aromatic  1.389  0.020  1.389
 O8S  C40  C31   aromatic  1.397  0.020  1.397
 O8S  C35  C34   single    1.492  0.020  1.492
 O8S  C35  F37   single    1.344  0.020  1.344
 O8S  C34  C33   aromatic  1.389  0.020  1.389
 O8S  C31  N30   single    1.390  0.020  1.390
 O8S  C31  C32   aromatic  1.398  0.020  1.398
 O8S  N30  C29   single    1.362  0.020  1.362
 O8S  C33  C32   aromatic  1.381  0.020  1.381
 O8S  C26  C25   single    1.526  0.020  1.526
 O8S  C29  O28   single    1.333  0.020  1.333
 O8S  C29  O41   double    1.208  0.020  1.208
 O8S  O28  C27   single    1.429  0.020  1.429
 O8S  C25  C27   single    1.529  0.020  1.529
 O8S  C25  C24   single    1.531  0.020  1.531
 O8S  C23  C22   single    1.523  0.020  1.523
 O8S  C22  C24   single    1.543  0.020  1.543
 O8S  C22  C21   single    1.499  0.020  1.499
 O8S  C24  O42   single    1.439  0.020  1.439
 O8S  O42  C43   single    1.327  0.020  1.327
 O8S  C21  C20   double    1.330  0.020  1.330
 O8S  C43  C44   single    1.517  0.020  1.517
 O8S  C43  O51   double    1.201  0.020  1.201
 O8S  C44  C45   single    1.542  0.020  1.542
 O8S  C44  N48   single    1.447  0.020  1.447
 O8S  C45  C46   single    1.522  0.020  1.522
 O8S  C20  C19   single    1.485  0.020  1.485
 O8S  O50  C49   double    1.224  0.020  1.224
 O8S  C46  C47   single    1.520  0.020  1.520
 O8S  N48  C49   single    1.345  0.020  1.345
 O8S  N48  C47   single    1.461  0.020  1.461
 O8S  C49  C08   single    1.479  0.020  1.479
 O8S  C19  N18   single    1.348  0.020  1.348
 O8S  C19  O52   double    1.224  0.020  1.224
 O8S  N18  C17   single    1.446  0.020  1.446
 O8S  C08  C09   aromatic  1.352  0.020  1.352
 O8S  C08  N07   aromatic  1.378  0.020  1.378
 O8S  C09  O10   aromatic  1.349  0.020  1.349
 O8S  C17  C16   single    1.500  0.020  1.500
 O8S  C16  C15   double    1.335  0.020  1.335
 O8S  N07  C06   aromatic  1.284  0.020  1.284
 O8S  O10  C06   aromatic  1.342  0.020  1.342
 O8S  C15  C13   single    1.466  0.020  1.466
 O8S  C06  C05   single    1.478  0.020  1.478
 O8S  O11  C04   double    1.207  0.020  1.207
 O8S  C14  C13   single    1.499  0.020  1.499
 O8S  C13  C12   double    1.342  0.020  1.342
 O8S  C04  C05   single    1.516  0.020  1.516
 O8S  C04  C03   single    1.506  0.020  1.506
 O8S  C12  C02   single    1.498  0.020  1.498
 O8S  C02  C03   single    1.540  0.020  1.540
 O8S  C02  O01   single    1.411  0.020  1.411
 O8S  C15  H151  single    0.930  0.020  1.080
 O8S  C17  H172  single    0.970  0.020  1.090
 O8S  C17  H171  single    0.970  0.020  1.090
 O8S  C20  H201  single    0.930  0.020  1.080
 O8S  C21  H211  single    0.930  0.020  1.080
 O8S  C22  H221  single    0.970  0.020  1.090
 O8S  C24  H241  single    0.970  0.020  1.090
 O8S  C26  H263  single    0.970  0.020  1.090
 O8S  C26  H262  single    0.970  0.020  1.090
 O8S  C26  H261  single    0.970  0.020  1.090
 O8S  C02  H021  single    0.970  0.020  1.090
 O8S  C03  H031  single    0.970  0.020  1.090
 O8S  C03  H032  single    0.970  0.020  1.090
 O8S  C05  H052  single    0.970  0.020  1.090
 O8S  C05  H051  single    0.970  0.020  1.090
 O8S  C09  H091  single    0.930  0.020  1.080
 O8S  C12  H122  single    0.930  0.020  1.080
 O8S  C14  H141  single    0.970  0.020  1.090
 O8S  C14  H142  single    0.970  0.020  1.090
 O8S  C14  H143  single    0.970  0.020  1.090
 O8S  C16  H161  single    0.930  0.020  1.080
 O8S  C23  H231  single    0.970  0.020  1.090
 O8S  C23  H232  single    0.970  0.020  1.090
 O8S  C23  H233  single    0.970  0.020  1.090
 O8S  C25  H251  single    0.970  0.020  1.090
 O8S  C27  H271  single    0.970  0.020  1.090
 O8S  C27  H272  single    0.970  0.020  1.090
 O8S  C32  H321  single    0.930  0.020  1.080
 O8S  C33  H331  single    0.930  0.020  1.080
 O8S  C39  H391  single    0.930  0.020  1.080
 O8S  C40  H401  single    0.930  0.020  1.080
 O8S  C44  H441  single    0.970  0.020  1.090
 O8S  C45  H451  single    0.970  0.020  1.090
 O8S  C45  H452  single    0.970  0.020  1.090
 O8S  C46  H462  single    0.970  0.020  1.090
 O8S  C46  H461  single    0.970  0.020  1.090
 O8S  C47  H471  single    0.970  0.020  1.090
 O8S  C47  H472  single    0.970  0.020  1.090
 O8S  N18  H181  single    0.860  0.020  1.020
 O8S  N30  H301  single    0.860  0.020  1.020
 O8S  O01  H011  single    0.850  0.020  0.980

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
 O8S  C14   C13  C12   124.67  3.000
 O8S  C12   C13  C15   117.87  3.000
 O8S  C14   C13  C15   117.43  3.000
 O8S  H151  C15  C16   118.33  3.000
 O8S  H151  C15  C13   115.78  3.000
 O8S  C16   C15  C13   125.83  3.000
 O8S  H171  C17  H172  106.82  3.000
 O8S  H171  C17  N18   109.45  3.000
 O8S  H172  C17  N18   106.96  3.000
 O8S  H171  C17  C16   110.75  3.000
 O8S  H172  C17  C16   108.69  3.000
 O8S  N18   C17  C16   113.86  3.000
 O8S  H201  C20  C19   117.35  3.000
 O8S  H201  C20  C21   120.79  3.000
 O8S  C19   C20  C21   121.82  3.000
 O8S  H211  C21  C22   115.58  3.000
 O8S  H211  C21  C20   118.62  3.000
 O8S  C22   C21  C20   125.73  3.000
 O8S  H221  C22  C23   108.78  3.000
 O8S  H221  C22  C24   105.56  3.000
 O8S  C23   C22  C24   113.30  3.000
 O8S  H221  C22  C21   106.61  3.000
 O8S  C24   C22  C21   107.86  3.000
 O8S  C23   C22  C21   114.19  3.000
 O8S  H241  C24  O42   109.52  3.000
 O8S  H241  C24  C25   108.91  3.000
 O8S  O42   C24  C25   106.53  3.000
 O8S  H241  C24  C22   108.15  3.000
 O8S  O42   C24  C22   108.49  3.000
 O8S  C25   C24  C22   115.15  3.000
 O8S  H261  C26  H262  107.78  3.000
 O8S  H261  C26  H263  108.05  3.000
 O8S  H262  C26  H263  106.82  3.000
 O8S  H261  C26  C25   111.05  3.000
 O8S  H262  C26  C25   110.76  3.000
 O8S  H263  C26  C25   112.18  3.000
 O8S  H021  C02  O01   110.67  3.000
 O8S  H021  C02  C12   110.77  3.000
 O8S  O01   C02  C12   106.78  3.000
 O8S  H021  C02  C03   107.93  3.000
 O8S  O01   C02  C03   110.49  3.000
 O8S  C12   C02  C03   110.23  3.000
 O8S  H032  C03  H031  107.53  3.000
 O8S  H032  C03  C04   108.13  3.000
 O8S  H031  C03  C04   111.00  3.000
 O8S  H032  C03  C02   109.44  3.000
 O8S  H031  C03  C02   109.71  3.000
 O8S  C04   C03  C02   110.94  3.000
 O8S  O11   C04  C05   121.54  3.000
 O8S  C05   C04  C03   116.21  3.000
 O8S  O11   C04  C03   122.25  3.000
 O8S  H051  C05  H052  106.19  3.000
 O8S  H051  C05  C06   112.20  3.000
 O8S  H052  C05  C06   109.41  3.000
 O8S  H051  C05  C04   108.39  3.000
 O8S  H052  C05  C04   108.70  3.000
 O8S  C06   C05  C04   111.75  3.000
 O8S  O10   C06  N07   113.27  3.000
 O8S  O10   C06  C05   119.98  3.000
 O8S  N07   C06  C05   126.66  3.000
 O8S  N07   C08  C49   123.96  3.000
 O8S  N07   C08  C09   108.61  3.000
 O8S  C49   C08  C09   127.37  3.000
 O8S  H091  C09  O10   118.07  3.000
 O8S  H091  C09  C08   134.57  3.000
 O8S  O10   C09  C08   107.35  3.000
 O8S  H122  C12  C02   114.06  3.000
 O8S  H122  C12  C13   117.84  3.000
 O8S  C02   C12  C13   128.10  3.000
 O8S  H143  C14  H142  106.78  3.000
 O8S  H143  C14  H141  107.72  3.000
 O8S  H142  C14  H141  107.33  3.000
 O8S  H143  C14  C13   110.76  3.000
 O8S  H142  C14  C13   110.79  3.000
 O8S  H141  C14  C13   113.17  3.000
 O8S  H161  C16  C17   115.60  3.000
 O8S  H161  C16  C15   120.71  3.000
 O8S  C17   C16  C15   123.55  3.000
 O8S  O52   C19  N18   122.97  3.000
 O8S  O52   C19  C20   123.35  3.000
 O8S  N18   C19  C20   113.68  3.000
 O8S  H233  C23  H232  107.74  3.000
 O8S  H233  C23  H231  107.05  3.000
 O8S  H232  C23  H231  107.85  3.000
 O8S  H233  C23  C22   111.22  3.000
 O8S  H232  C23  C22   112.22  3.000
 O8S  H231  C23  C22   110.55  3.000
 O8S  H251  C25  C27   108.66  3.000
 O8S  H251  C25  C26   109.19  3.000
 O8S  C27   C25  C26   110.48  3.000
 O8S  H251  C25  C24   108.38  3.000
 O8S  C27   C25  C24   108.62  3.000
 O8S  C26   C25  C24   111.44  3.000
 O8S  H272  C27  H271  108.02  3.000
 O8S  H272  C27  O28   109.65  3.000
 O8S  H271  C27  O28   105.08  3.000
 O8S  H272  C27  C25   111.97  3.000
 O8S  H271  C27  C25   109.90  3.000
 O8S  O28   C27  C25   111.93  3.000
 O8S  O41   C29  O28   124.79  3.000
 O8S  O41   C29  N30   126.05  3.000
 O8S  O28   C29  N30   109.16  3.000
 O8S  N30   C31  C40   124.52  3.000
 O8S  N30   C31  C32   116.76  3.000
 O8S  C40   C31  C32   118.72  3.000
 O8S  H321  C32  C33   119.20  3.000
 O8S  H321  C32  C31   119.80  3.000
 O8S  C33   C32  C31   121.00  3.000
 O8S  H331  C33  C34   121.27  3.000
 O8S  H331  C33  C32   118.54  3.000
 O8S  C34   C33  C32   120.19  3.000
 O8S  C39   C34  C35   119.55  3.000
 O8S  C35   C34  C33   121.45  3.000
 O8S  C39   C34  C33   118.99  3.000
 O8S  F38   C35  F37   106.27  3.000
 O8S  F37   C35  F36   106.61  3.000
 O8S  F38   C35  F36   107.01  3.000
 O8S  F37   C35  C34   112.04  3.000
 O8S  F38   C35  C34   111.90  3.000
 O8S  F36   C35  C34   112.61  3.000
 O8S  H391  C39  C40   118.01  3.000
 O8S  H391  C39  C34   120.74  3.000
 O8S  C40   C39  C34   121.24  3.000
 O8S  H401  C40  C39   118.88  3.000
 O8S  H401  C40  C31   121.27  3.000
 O8S  C39   C40  C31   119.85  3.000
 O8S  O51   C43  O42   125.23  3.000
 O8S  O51   C43  C44   124.95  3.000
 O8S  O42   C43  C44   109.82  3.000
 O8S  H441  C44  N48   111.15  3.000
 O8S  H441  C44  C45   110.30  3.000
 O8S  N48   C44  C45   104.27  3.000
 O8S  H441  C44  C43   108.66  3.000
 O8S  N48   C44  C43   110.73  3.000
 O8S  C45   C44  C43   111.71  3.000
 O8S  H452  C45  H451  107.73  3.000
 O8S  H452  C45  C46   109.51  3.000
 O8S  H451  C45  C46   113.83  3.000
 O8S  H452  C45  C44   110.74  3.000
 O8S  H451  C45  C44   111.58  3.000
 O8S  C46   C45  C44   103.44  3.000
 O8S  H461  C46  H462  108.14  3.000
 O8S  H461  C46  C47   112.24  3.000
 O8S  H462  C46  C47   110.12  3.000
 O8S  H461  C46  C45   112.79  3.000
 O8S  H462  C46  C45   110.77  3.000
 O8S  C47   C46  C45   102.73  3.000
 O8S  H472  C47  H471  108.14  3.000
 O8S  H472  C47  N48   111.29  3.000
 O8S  H471  C47  N48   111.31  3.000
 O8S  H472  C47  C46   111.03  3.000
 O8S  H471  C47  C46   112.75  3.000
 O8S  N48   C47  C46   102.30  3.000
 O8S  O50   C49  N48   122.93  3.000
 O8S  N48   C49  C08   116.50  3.000
 O8S  O50   C49  C08   120.56  3.000
 O8S  C08   N07  C06   105.11  3.000
 O8S  H181  N18  C19   118.66  3.000
 O8S  H181  N18  C17   117.42  3.000
 O8S  C19   N18  C17   123.91  3.000
 O8S  H301  N30  C31   115.71  3.000
 O8S  H301  N30  C29   116.10  3.000
 O8S  C31   N30  C29   128.18  3.000
 O8S  C49   N48  C47   127.46  3.000
 O8S  C47   N48  C44   111.89  3.000
 O8S  C49   N48  C44   120.22  3.000
 O8S  H011  O01  C02   108.37  3.000
 O8S  C09   O10  C06   105.65  3.000
 O8S  C29   O28  C27   117.72  3.000
 O8S  C43   O42  C24   120.44  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
 O8S  CONST_01  C09   C08  N07  C06     0.00   0.0  0
 O8S  CONST_02  C08   C09  O10  C06     0.00   0.0  0
 O8S  CONST_03  O10   C06  N07  C08     0.00   0.0  0
 O8S  CONST_04  N07   C06  O10  C09     0.00   0.0  0
 O8S  CONST_05  C34   C39  C40  C31     0.00   0.0  0
 O8S  CONST_06  C34   C33  C32  C31     0.00   0.0  0
 O8S  CONST_07  C39   C40  C31  C32     0.00   0.0  0
 O8S  CONST_08  C39   C34  C33  C32     0.00   0.0  0
 O8S  CONST_09  C40   C39  C34  C33     0.00   0.0  0
 O8S  CONST_10  C40   C31  C32  C33     0.00   0.0  0
 O8S  CONST_11  O10   C09  C08  N07     0.00   0.0  0
 O8S  CONST_12  C20   C19  N18  C17   180.00   0.0  0
 O8S  CONST_13  C44   N48  C49  C08   180.00   0.0  0
 O8S  CONST_15  C35   C34  C33  C32   180.00   0.0  0
 O8S  CONST_16  N30   C31  C32  C33   180.00   0.0  0
 O8S  CONST_17  C40   C39  C34  C35   180.00   0.0  0
 O8S  CONST_18  N30   C31  C40  C39   180.00   0.0  0
 O8S  CONST_19  O52   C19  N18  C17     0.00   0.0  0
 O8S  CONST_20  O50   C49  N48  C44     0.00   0.0  0
 O8S  CONST_22  H091  C09  O10  C06   180.00   0.0  0
 O8S  CONST_23  H391  C39  C40  C31   180.00   0.0  0
 O8S  CONST_24  H331  C33  C32  C31   180.00   0.0  0
 O8S  CONST_25  H401  C40  C31  C32   180.00   0.0  0
 O8S  CONST_26  H321  C32  C33  C34   180.00   0.0  0
 O8S  CONST_27  H181  N18  C19  C20     0.00   0.0  0
 O8S  CONST_28  C40   C31  N30  C29     0.00   0.0  0
 O8S  CONST_29  C32   C31  N30  C29   180.00   0.0  0
 O8S  CONST_30  H301  N30  C31  C32     0.00   0.0  0
 O8S  CONST_31  O28   C29  N30  C31   180.00   0.0  0
 O8S  CONST_32  O41   C29  N30  C31     0.00   0.0  0
 O8S  Var_01    C17   C16  C15  C13  -172.48   0.0  0
 O8S  Var_02    C02   C12  C13  C15  -178.27   0.0  0
 O8S  Var_03    C19   C20  C21  C22  -173.87   0.0  0
 O8S  Var_04    N18   C17  C16  C15  -132.14  30.0  1
 O8S  Var_05    N18   C19  C20  C21   179.14  30.0  1
 O8S  Var_06    C44   C43  O42  C24  -177.27  30.0  1
 O8S  Var_07    C05   C04  C03  C02  -124.15  30.0  1
 O8S  Var_08    C06   C05  C04  C03   169.92  30.0  1
 O8S  Var_09    N07   C06  C05  C04   -83.37  30.0  1
 O8S  Var_10    N48   C49  C08  C09  -148.87  30.0  1
 O8S  Var_11    C16   C15  C13  C12   176.43  30.0  1
 O8S  Var_12    C19   N18  C17  C16    94.32  30.0  1
 O8S  Var_13    C47   C46  C45  C44   -37.05  30.0  1
 O8S  Var_14    C46   C47  N48  C44   -24.58  30.0  3
 O8S  Var_15    N48   C47  C46  C45    37.45  30.0  1
 O8S  Var_16    H151  C15  C16  C17     4.67   0.0  0
 O8S  Var_17    H211  C21  C20  C19     2.87   0.0  0
 O8S  Var_18    F36   C35  C34  C33    18.31  30.0  2
 O8S  Var_19    H141  C14  C13  C15   173.82  30.0  3
 O8S  Var_20    N30   C29  O28  C27  -179.79  30.0  1
 O8S  Var_21    H271  C27  O28  C29  -155.64  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
 O8S  chir_01  C22  C23  C24  C21  negativ
 O8S  chir_02  C24  O42  C22  C25  negativ
 O8S  chir_03  C02  C12  C03  O01  positiv
 O8S  chir_04  C25  C26  C27  C24  positiv
 O8S  chir_05  C44  N48  C45  C43  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
 O8S  plan-1   C05   0.020
 O8S  plan-1   C06   0.020
 O8S  plan-1   C08   0.020
 O8S  plan-1   C09   0.020
 O8S  plan-1   C49   0.020
 O8S  plan-1   N07   0.020
 O8S  plan-1   O10   0.020
 O8S  plan-1   H091  0.020
 O8S  plan-2   C20   0.020
 O8S  plan-2   C21   0.020
 O8S  plan-2   C22   0.020
 O8S  plan-2   C19   0.020
 O8S  plan-2   H201  0.020
 O8S  plan-2   H211  0.020
 O8S  plan-3   C43   0.020
 O8S  plan-3   C44   0.020
 O8S  plan-3   O42   0.020
 O8S  plan-3   O51   0.020
 O8S  plan-4   C13   0.020
 O8S  plan-4   C15   0.020
 O8S  plan-4   C17   0.020
 O8S  plan-4   C16   0.020
 O8S  plan-4   H151  0.020
 O8S  plan-4   H161  0.020
 O8S  plan-5   C13   0.020
 O8S  plan-5   C15   0.020
 O8S  plan-5   C02   0.020
 O8S  plan-5   C12   0.020
 O8S  plan-5   C14   0.020
 O8S  plan-5   H122  0.020
 O8S  plan-6   C31   0.020
 O8S  plan-6   C32   0.020
 O8S  plan-6   C33   0.020
 O8S  plan-6   C34   0.020
 O8S  plan-6   C35   0.020
 O8S  plan-6   C39   0.020
 O8S  plan-6   C40   0.020
 O8S  plan-6   N30   0.020
 O8S  plan-6   H321  0.020
 O8S  plan-6   H331  0.020
 O8S  plan-6   H391  0.020
 O8S  plan-6   H401  0.020
 O8S  plan-7   C08   0.020
 O8S  plan-7   C44   0.020
 O8S  plan-7   C47   0.020
 O8S  plan-7   C49   0.020
 O8S  plan-7   N48   0.020
 O8S  plan-7   O50   0.020
 O8S  plan-8   C29   0.020
 O8S  plan-8   C31   0.020
 O8S  plan-8   N30   0.020
 O8S  plan-8   H301  0.020
 O8S  plan-9   C03   0.020
 O8S  plan-9   C04   0.020
 O8S  plan-9   C05   0.020
 O8S  plan-9   O11   0.020
 O8S  plan-10  C17   0.020
 O8S  plan-10  C20   0.020
 O8S  plan-10  C19   0.020
 O8S  plan-10  N18   0.020
 O8S  plan-10  O52   0.020
 O8S  plan-10  H181  0.020
 O8S  plan-11  C29   0.020
 O8S  plan-11  N30   0.020
 O8S  plan-11  O28   0.020
 O8S  plan-11  O41   0.020

