# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 11:38:04 2020
#   Inital geometry file: a 273 line input string
#   Ligand name: (2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C
#
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
 TA1  TA1  '(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate'  ligand  113  62  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TA1
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
 TA1  O01   O  OH1   0  -0.666  -1.1431   2.4659   0.6342
 TA1  C01   C  CT    0   0.345  -0.0867   1.5905   0.9705
 TA1  C02   C  CH1   0   0.031  -0.7049   0.5492   1.9875
 TA1  O02   O  O2    0  -0.485  -1.9043   0.1295   1.3333
 TA1  C03   C  C     0   0.591  -3.0776   0.6611   1.6755
 TA1  O03   O  O     0  -0.425  -3.2990   1.1958   2.7320
 TA1  C04   C  CR6   0  -0.068  -4.0877   0.4731   0.6060
 TA1  C05   C  CR16  0  -0.257  -5.4311   0.6820   0.9128
 TA1  C06   C  CR16  0  -0.242  -6.3982   0.5412  -0.0692
 TA1  C07   C  CR16  0  -0.241  -6.0294   0.2095  -1.3675
 TA1  C08   C  CR16  0  -0.240  -4.6909   0.0135  -1.6808
 TA1  C09   C  CR16  0  -0.290  -3.7215   0.1390  -0.6983
 TA1  C10   C  CH1   0  -0.376   0.1100  -0.7292   2.4076
 TA1  C11   C  C     0   0.218  -0.7349  -2.0036   2.1591
 TA1  O04   O  O2    0  -0.476  -0.7700  -2.1348   0.7407
 TA1  C12   C  C     0   0.572  -1.4726  -3.0814   0.1101
 TA1  O05   O  O     0  -0.438  -2.2223  -3.8480   0.6565
 TA1  C13   C  CH3   0  -0.807  -1.1776  -3.0766  -1.3572
 TA1  C14   C  C     0  -0.178  -2.0340  -2.1554   2.9628
 TA1  O06   O  O     0  -0.526  -1.5445  -3.3479   3.5945
 TA1  C15   C  C     0   0.028  -0.2997  -3.3019   2.8594
 TA1  C16   C  CH2   0  -0.504   0.9211  -3.2163   3.7278
 TA1  C17   C  CH1   0   0.055   0.8579  -2.0168   4.6500
 TA1  O07   O  OH1   0  -0.678  -0.1742  -2.1804   5.5950
 TA1  C18   C  CT    0  -0.179   0.7780  -0.6395   3.8704
 TA1  C19   C  CH3   0  -0.725   0.0857   0.3324   4.8305
 TA1  C20   C  C     0   0.408   2.2526  -0.2500   3.6079
 TA1  O08   O  O     0  -0.369   3.0916  -1.1148   3.5324
 TA1  C21   C  CH1   0  -0.087   2.7423   1.1795   3.2582
 TA1  O09   O  O2    0  -0.458   2.4560   2.1858   4.2060
 TA1  C22   C  C     0   0.580   2.8588   1.9949   5.4649
 TA1  O10   O  O     0  -0.433   3.3885   0.9772   5.8301
 TA1  C23   C  CH3   0  -0.770   2.5399   3.1789   6.3208
 TA1  C24   C  C     0   0.026   2.1898   1.5163   1.8882
 TA1  C25   C  C     0   0.049   2.6960   0.8244   0.8469
 TA1  C26   C  CH1   0  -0.024   1.9691   0.8939  -0.4723
 TA1  O11   O  O2    0  -0.463   2.2541  -0.2425  -1.3077
 TA1  C27   C  C     0   0.557   2.9313  -0.0450  -2.4344
 TA1  O12   O  O     0  -0.419   3.6191   0.9141  -2.6613
 TA1  C28   C  CH1   0  -0.068   2.6933  -1.1677  -3.4400
 TA1  O13   O  OH1   0  -0.643   3.3920  -0.9316  -4.6187
 TA1  C29   C  CH1   0  -0.178   1.1914  -1.2024  -3.7774
 TA1  N01   N  NH1   0  -0.679   0.7422   0.1444  -4.0474
 TA1  C30   C  C     0   0.542  -0.4985   0.5649  -3.7178
 TA1  O14   O  O     0  -0.456  -1.3618  -0.1994  -3.3120
 TA1  C31   C  CR6   0  -0.037  -0.7538   2.0311  -3.8158
 TA1  C32   C  CR16  0  -0.261  -2.0754   2.4642  -3.9076
 TA1  C33   C  CR16  0  -0.240  -2.3663   3.8182  -3.9390
 TA1  C34   C  CR16  0  -0.247  -1.3410   4.7527  -3.8576
 TA1  C35   C  CR16  0  -0.234  -0.0242   4.3286  -3.7472
 TA1  C36   C  CR16  0  -0.292   0.2708   2.9731  -3.7294
 TA1  C37   C  CR6   0   0.174   0.9021  -2.1895  -4.8859
 TA1  C38   C  CR16  0  -0.305   0.9261  -3.5512  -4.5964
 TA1  C39   C  CR16  0  -0.241   0.6762  -4.4913  -5.5850
 TA1  C40   C  CR16  0  -0.267   0.3965  -4.0780  -6.8816
 TA1  C41   C  CR16  0  -0.240   0.3683  -2.7221  -7.1761
 TA1  C42   C  CR16  0  -0.310   0.6214  -1.7830  -6.1839
 TA1  C43   C  CH2   0  -0.562   0.4479   0.8949  -0.2964
 TA1  C44   C  CH3   0  -0.736   3.9279  -0.0290   0.8519
 TA1  C45   C  CT    0  -0.200   1.0138   2.4717   1.6214
 TA1  C46   C  CH3   0  -0.643   1.4769   3.5902   0.6526
 TA1  C47   C  CH3   0  -0.681   0.4292   3.2987   2.7804
 TA1  H011  H  HOH1  0   0.443  -1.5323   2.2202  -0.2093
 TA1  H021  H  HCH1  0   0.281  -1.0010   1.0926   2.8816
 TA1  H051  H  HCR6  0   0.267  -5.7210   0.9483   1.9203
 TA1  H061  H  HCR6  0   0.268  -7.4404   0.6937   0.1772
 TA1  HC71  H  HCR6  0   0.269  -6.7858   0.1072  -2.1345
 TA1  H081  H  HCR6  0   0.264  -4.3944  -0.2358  -2.6908
 TA1  H091  H  HCR6  0   0.266  -2.6862  -0.0217  -0.9659
 TA1  H101  H  HCH1  0   0.297   0.9353  -0.8422   1.7021
 TA1  H131  H  HCH3  0   0.273  -1.8320  -3.7711  -1.8762
 TA1  H132  H  HCH3  0   0.282  -1.2905  -2.0839  -1.7902
 TA1  H133  H  HCH3  0   0.272  -0.1440  -3.3908  -1.5141
 TA1  H141  H  H     0   0.265  -2.9572  -2.3144   2.4095
 TA1  H142  H  H     0   0.237  -2.2050  -1.3624   3.6967
 TA1  H151  H  H     0   0.271  -0.2124  -4.1559   2.1848
 TA1  H161  H  HCH2  0   0.265   1.7944  -3.1642   3.0768
 TA1  H162  H  HCH2  0   0.269   1.0236  -4.1335   4.3147
 TA1  H171  H  HCH1  0   0.251   1.7746  -1.9724   5.2399
 TA1  H071  H  HOH1  0   0.455  -0.8987  -2.6633   5.1715
 TA1  H191  H  HCH3  0   0.240   0.1716   1.3710   4.5462
 TA1  H192  H  HCH3  0   0.262  -0.9768   0.1163   4.9247
 TA1  H193  H  HCH3  0   0.266   0.5130   0.2442   5.8289
 TA1  H211  H  HCH1  0   0.299   3.8284   1.0799   3.1972
 TA1  H231  H  HCH3  0   0.269   2.8797   3.0147   7.3390
 TA1  H232  H  HCH3  0   0.280   3.0115   4.0772   5.9222
 TA1  H233  H  HCH3  0   0.276   1.4634   3.3566   6.3283
 TA1  H261  H  HCH1  0   0.274   2.3063   1.7751  -1.0162
 TA1  H281  H  HCH1  0   0.281   2.9622  -2.1247  -2.9716
 TA1  HO11  H  HOH1  0   0.466   4.3365  -0.8925  -4.4355
 TA1  H291  H  HCH1  0   0.291   0.6699  -1.5390  -2.8809
 TA1  HN01  H  HNH1  0   0.411   1.3458   0.7532  -4.5795
 TA1  H321  H  HCR6  0   0.263  -2.8759   1.7384  -3.9574
 TA1  H331  H  HCR6  0   0.266  -3.3942   4.1454  -4.0227
 TA1  H341  H  HCR6  0   0.267  -1.5683   5.8105  -3.8741
 TA1  H351  H  HCR6  0   0.269   0.7757   5.0523  -3.6683
 TA1  H361  H  HCR6  0   0.251   1.3041   2.6680  -3.6184
 TA1  H381  H  HCR6  0   0.249   1.1408  -3.8854  -3.5873
 TA1  H391  H  HCR6  0   0.258   0.6948  -5.5457  -5.3416
 TA1  H401  H  HCR6  0   0.257   0.1975  -4.8083  -7.6551
 TA1  H411  H  HCR6  0   0.258   0.1470  -2.3906  -8.1824
 TA1  H421  H  HCR6  0   0.243   0.5844  -0.7298  -6.4313
 TA1  H431  H  HCH2  0   0.290   0.1190  -0.1434  -0.3276
 TA1  H432  H  HCH2  0   0.255   0.0169   1.3758  -1.1768
 TA1  H441  H  HCH3  0   0.257   4.5112   0.1574  -0.0514
 TA1  H442  H  HCH3  0   0.257   4.5831   0.1649   1.6957
 TA1  H443  H  HCH3  0   0.258   3.6940  -1.0955   0.8627
 TA1  H461  H  HCH3  0   0.233   1.6938   3.2830  -0.3645
 TA1  H462  H  HCH3  0   0.247   0.7176   4.3665   0.5791
 TA1  H463  H  HCH3  0   0.244   2.3815   4.0505   1.0501
 TA1  H471  H  HCH3  0   0.248   1.1609   4.0097   3.1557
 TA1  H472  H  HCH3  0   0.250  -0.4045   3.8777   2.3888
 TA1  H473  H  HCH3  0   0.241   0.0468   2.7451   3.6266

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
 TA1  O01  C01   single    1.413  0.020  1.413
 TA1  O01  H011  single    0.850  0.020  0.980
 TA1  C01  C02   single    1.581  0.020  1.581
 TA1  C01  C43   single    1.541  0.020  1.541
 TA1  C01  C45   single    1.553  0.020  1.553
 TA1  C02  O02   single    1.429  0.020  1.429
 TA1  C02  C10   single    1.573  0.020  1.573
 TA1  C02  H021  single    0.970  0.020  1.090
 TA1  O02  C03   single    1.333  0.020  1.333
 TA1  C03  O03   double    1.205  0.020  1.205
 TA1  C03  C04   single    1.483  0.020  1.483
 TA1  C04  C05   aromatic  1.394  0.020  1.394
 TA1  C04  C09   aromatic  1.395  0.020  1.395
 TA1  C05  C06   aromatic  1.385  0.020  1.385
 TA1  C05  H051  single    0.930  0.020  1.080
 TA1  C06  C07   aromatic  1.390  0.020  1.390
 TA1  C06  H061  single    0.930  0.020  1.080
 TA1  C07  C08   aromatic  1.389  0.020  1.389
 TA1  C07  HC71  single    0.930  0.020  1.080
 TA1  C08  C09   aromatic  1.386  0.020  1.386
 TA1  C08  H081  single    0.930  0.020  1.080
 TA1  C09  H091  single    0.930  0.020  1.080
 TA1  C10  C11   single    1.549  0.020  1.549
 TA1  C10  C18   single    1.611  0.020  1.611
 TA1  C10  H101  single    0.970  0.020  1.090
 TA1  C11  O04   single    1.425  0.020  1.425
 TA1  C11  C14   single    1.535  0.020  1.535
 TA1  C11  C15   single    1.538  0.020  1.538
 TA1  O04  C12   single    1.337  0.020  1.337
 TA1  C12  O05   double    1.203  0.020  1.203
 TA1  C12  C13   single    1.497  0.020  1.497
 TA1  C13  H131  single    0.970  0.020  1.090
 TA1  C13  H132  single    0.970  0.020  1.090
 TA1  C13  H133  single    0.970  0.020  1.090
 TA1  C14  O06   single    1.436  0.020  1.436
 TA1  C14  H141  single    0.970  0.020  1.090
 TA1  C14  H142  single    0.970  0.020  1.090
 TA1  O06  C15   single    1.446  0.020  1.446
 TA1  C15  C16   single    1.501  0.020  1.501
 TA1  C15  H151  single    0.970  0.020  1.090
 TA1  C16  C17   single    1.514  0.020  1.514
 TA1  C16  H161  single    0.970  0.020  1.090
 TA1  C16  H162  single    0.970  0.020  1.090
 TA1  C17  O07   single    1.409  0.020  1.409
 TA1  C17  C18   single    1.585  0.020  1.585
 TA1  C17  H171  single    0.970  0.020  1.090
 TA1  O07  H071  single    0.850  0.020  0.980
 TA1  C18  C19   single    1.532  0.020  1.532
 TA1  C18  C20   single    1.548  0.020  1.548
 TA1  C19  H191  single    0.970  0.020  1.090
 TA1  C19  H192  single    0.970  0.020  1.090
 TA1  C19  H193  single    0.970  0.020  1.090
 TA1  C20  O08   double    1.207  0.020  1.207
 TA1  C20  C21   single    1.551  0.020  1.551
 TA1  C21  O09   single    1.412  0.020  1.412
 TA1  C21  C24   single    1.515  0.020  1.515
 TA1  C21  H211  single    0.970  0.020  1.090
 TA1  O09  C22   single    1.335  0.020  1.335
 TA1  C22  O10   double    1.204  0.020  1.204
 TA1  C22  C23   single    1.495  0.020  1.495
 TA1  C23  H231  single    0.970  0.020  1.090
 TA1  C23  H232  single    0.970  0.020  1.090
 TA1  C23  H233  single    0.970  0.020  1.090
 TA1  C24  C25   double    1.349  0.020  1.349
 TA1  C24  C45   single    1.538  0.020  1.538
 TA1  C25  C26   single    1.508  0.020  1.508
 TA1  C25  C44   single    1.499  0.020  1.499
 TA1  C26  O11   single    1.439  0.020  1.439
 TA1  C26  C43   single    1.531  0.020  1.531
 TA1  C26  H261  single    0.970  0.020  1.090
 TA1  O11  C27   single    1.329  0.020  1.329
 TA1  C27  O12   double    1.202  0.020  1.202
 TA1  C27  C28   single    1.526  0.020  1.526
 TA1  C28  O13   single    1.390  0.020  1.390
 TA1  C28  C29   single    1.540  0.020  1.540
 TA1  C28  H281  single    0.970  0.020  1.090
 TA1  O13  HO11  single    0.850  0.020  0.980
 TA1  C29  N01   single    1.445  0.020  1.445
 TA1  C29  C37   single    1.512  0.020  1.512
 TA1  C29  H291  single    0.970  0.020  1.090
 TA1  N01  C30   single    1.351  0.020  1.351
 TA1  N01  HN01  single    0.860  0.020  1.020
 TA1  C30  O14   double    1.222  0.020  1.222
 TA1  C30  C31   single    1.491  0.020  1.491
 TA1  C31  C32   aromatic  1.394  0.020  1.394
 TA1  C31  C36   aromatic  1.395  0.020  1.395
 TA1  C32  C33   aromatic  1.385  0.020  1.385
 TA1  C32  H321  single    0.930  0.020  1.080
 TA1  C33  C34   aromatic  1.390  0.020  1.390
 TA1  C33  H331  single    0.930  0.020  1.080
 TA1  C34  C35   aromatic  1.388  0.020  1.388
 TA1  C34  H341  single    0.930  0.020  1.080
 TA1  C35  C36   aromatic  1.387  0.020  1.387
 TA1  C35  H351  single    0.930  0.020  1.080
 TA1  C36  H361  single    0.930  0.020  1.080
 TA1  C37  C38   aromatic  1.392  0.020  1.392
 TA1  C37  C42   aromatic  1.389  0.020  1.389
 TA1  C38  C39   aromatic  1.387  0.020  1.387
 TA1  C38  H381  single    0.930  0.020  1.080
 TA1  C39  C40   aromatic  1.389  0.020  1.389
 TA1  C39  H391  single    0.930  0.020  1.080
 TA1  C40  C41   aromatic  1.388  0.020  1.388
 TA1  C40  H401  single    0.930  0.020  1.080
 TA1  C41  C42   aromatic  1.389  0.020  1.389
 TA1  C41  H411  single    0.930  0.020  1.080
 TA1  C42  H421  single    0.930  0.020  1.080
 TA1  C43  H431  single    0.970  0.020  1.090
 TA1  C43  H432  single    0.970  0.020  1.090
 TA1  C44  H441  single    0.970  0.020  1.090
 TA1  C44  H442  single    0.970  0.020  1.090
 TA1  C44  H443  single    0.970  0.020  1.090
 TA1  C45  C46   single    1.551  0.020  1.551
 TA1  C45  C47   single    1.539  0.020  1.539
 TA1  C46  H461  single    0.970  0.020  1.090
 TA1  C46  H462  single    0.970  0.020  1.090
 TA1  C46  H463  single    0.970  0.020  1.090
 TA1  C47  H471  single    0.970  0.020  1.090
 TA1  C47  H472  single    0.970  0.020  1.090
 TA1  C47  H473  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
 TA1  H011  O01  C01   110.70  3.000
 TA1  C45   C01  C43   110.79  3.000
 TA1  C45   C01  C02   112.41  3.000
 TA1  C43   C01  C02   111.54  3.000
 TA1  C45   C01  O01   106.15  3.000
 TA1  C43   C01  O01   110.08  3.000
 TA1  C02   C01  O01   105.59  3.000
 TA1  H021  C02  C10   109.12  3.000
 TA1  H021  C02  O02   107.14  3.000
 TA1  C10   C02  O02   108.56  3.000
 TA1  H021  C02  C01   107.83  3.000
 TA1  C10   C02  C01   120.28  3.000
 TA1  O02   C02  C01   103.13  3.000
 TA1  C03   O02  C02   120.28  3.000
 TA1  C04   C03  O03   124.30  3.000
 TA1  C04   C03  O02   111.34  3.000
 TA1  O03   C03  O02   124.33  3.000
 TA1  C09   C04  C05   119.64  3.000
 TA1  C09   C04  C03   121.72  3.000
 TA1  C05   C04  C03   118.61  3.000
 TA1  H051  C05  C06   119.88  3.000
 TA1  H051  C05  C04   120.01  3.000
 TA1  C06   C05  C04   120.11  3.000
 TA1  H061  C06  C07   120.14  3.000
 TA1  H061  C06  C05   119.79  3.000
 TA1  C07   C06  C05   120.08  3.000
 TA1  HC71  C07  C08   120.04  3.000
 TA1  HC71  C07  C06   119.95  3.000
 TA1  C08   C07  C06   120.01  3.000
 TA1  H081  C08  C09   119.41  3.000
 TA1  H081  C08  C07   120.50  3.000
 TA1  C09   C08  C07   120.10  3.000
 TA1  H091  C09  C08   118.74  3.000
 TA1  H091  C09  C04   121.21  3.000
 TA1  C08   C09  C04   120.05  3.000
 TA1  H101  C10  C18   106.21  3.000
 TA1  H101  C10  C11   102.92  3.000
 TA1  C18   C10  C11   114.69  3.000
 TA1  H101  C10  C02   107.65  3.000
 TA1  C18   C10  C02   114.34  3.000
 TA1  C11   C10  C02   110.07  3.000
 TA1  C15   C11  C14    85.27  3.000
 TA1  C15   C11  O04   112.49  3.000
 TA1  C14   C11  O04   119.42  3.000
 TA1  C15   C11  C10   117.84  3.000
 TA1  C14   C11  C10   117.32  3.000
 TA1  O04   C11  C10   104.41  3.000
 TA1  C12   O04  C11   123.21  3.000
 TA1  C13   C12  O05   124.75  3.000
 TA1  C13   C12  O04   110.89  3.000
 TA1  O05   C12  O04   124.35  3.000
 TA1  H133  C13  H132  107.66  3.000
 TA1  H133  C13  H131  108.52  3.000
 TA1  H132  C13  H131  109.30  3.000
 TA1  H133  C13  C12   109.06  3.000
 TA1  H132  C13  C12   111.86  3.000
 TA1  H131  C13  C12   110.34  3.000
 TA1  H142  C14  H141  108.33  3.000
 TA1  H142  C14  O06   111.11  3.000
 TA1  H141  C14  O06   113.06  3.000
 TA1  H142  C14  C11   114.32  3.000
 TA1  H141  C14  C11   117.79  3.000
 TA1  O06   C14  C11    91.38  3.000
 TA1  C15   O06  C14    92.49  3.000
 TA1  H151  C15  C16   109.69  3.000
 TA1  H151  C15  O06   110.98  3.000
 TA1  C16   C15  O06   114.07  3.000
 TA1  H151  C15  C11   113.68  3.000
 TA1  C16   C15  C11   116.46  3.000
 TA1  O06   C15  C11    90.85  3.000
 TA1  H162  C16  H161  106.58  3.000
 TA1  H162  C16  C17   109.96  3.000
 TA1  H161  C16  C17   111.05  3.000
 TA1  H162  C16  C15   109.81  3.000
 TA1  H161  C16  C15   107.99  3.000
 TA1  C17   C16  C15   111.32  3.000
 TA1  H171  C17  C18   105.84  3.000
 TA1  H171  C17  O07   104.93  3.000
 TA1  C18   C17  O07   113.20  3.000
 TA1  H171  C17  C16   109.05  3.000
 TA1  C18   C17  C16   113.01  3.000
 TA1  O07   C17  C16   110.31  3.000
 TA1  H071  O07  C17   108.22  3.000
 TA1  C20   C18  C19   112.17  3.000
 TA1  C20   C18  C17   104.72  3.000
 TA1  C19   C18  C17   105.42  3.000
 TA1  C20   C18  C10   104.78  3.000
 TA1  C19   C18  C10   114.66  3.000
 TA1  C17   C18  C10   114.79  3.000
 TA1  H193  C19  H192  106.71  3.000
 TA1  H193  C19  H191  106.73  3.000
 TA1  H192  C19  H191  106.94  3.000
 TA1  H193  C19  C18   110.23  3.000
 TA1  H192  C19  C18   111.68  3.000
 TA1  H191  C19  C18   114.15  3.000
 TA1  C21   C20  O08   115.26  3.000
 TA1  C21   C20  C18   124.82  3.000
 TA1  O08   C20  C18   119.51  3.000
 TA1  H211  C21  C24   109.41  3.000
 TA1  H211  C21  O09   107.71  3.000
 TA1  C24   C21  O09   112.01  3.000
 TA1  H211  C21  C20   104.03  3.000
 TA1  C24   C21  C20   107.07  3.000
 TA1  O09   C21  C20   116.20  3.000
 TA1  C22   O09  C21   118.03  3.000
 TA1  C23   C22  O10   126.12  3.000
 TA1  C23   C22  O09   111.23  3.000
 TA1  O10   C22  O09   122.64  3.000
 TA1  H233  C23  H232  107.17  3.000
 TA1  H233  C23  H231  109.09  3.000
 TA1  H232  C23  H231  109.39  3.000
 TA1  H233  C23  C22   110.08  3.000
 TA1  H232  C23  C22   110.54  3.000
 TA1  H231  C23  C22   110.50  3.000
 TA1  C45   C24  C25   118.13  3.000
 TA1  C45   C24  C21   125.00  3.000
 TA1  C25   C24  C21   116.57  3.000
 TA1  C44   C25  C26   115.18  3.000
 TA1  C44   C25  C24   126.73  3.000
 TA1  C26   C25  C24   118.09  3.000
 TA1  H261  C26  C43   111.37  3.000
 TA1  H261  C26  O11   106.72  3.000
 TA1  C43   C26  O11   105.30  3.000
 TA1  H261  C26  C25   108.97  3.000
 TA1  C43   C26  C25   112.24  3.000
 TA1  O11   C26  C25   112.09  3.000
 TA1  C27   O11  C26   118.40  3.000
 TA1  C28   C27  O12   123.50  3.000
 TA1  C28   C27  O11   111.70  3.000
 TA1  O12   C27  O11   124.76  3.000
 TA1  H281  C28  C29   108.21  3.000
 TA1  H281  C28  O13   112.72  3.000
 TA1  C29   C28  O13   107.96  3.000
 TA1  H281  C28  C27   108.76  3.000
 TA1  C29   C28  C27   108.25  3.000
 TA1  O13   C28  C27   110.81  3.000
 TA1  HO11  O13  C28   109.78  3.000
 TA1  H291  C29  C37   108.04  3.000
 TA1  H291  C29  N01   107.01  3.000
 TA1  C37   C29  N01   114.32  3.000
 TA1  H291  C29  C28   107.06  3.000
 TA1  C37   C29  C28   111.22  3.000
 TA1  N01   C29  C28   108.85  3.000
 TA1  HN01  N01  C30   119.36  3.000
 TA1  HN01  N01  C29   118.35  3.000
 TA1  C30   N01  C29   122.01  3.000
 TA1  C31   C30  O14   121.04  3.000
 TA1  C31   C30  N01   116.56  3.000
 TA1  O14   C30  N01   122.35  3.000
 TA1  C36   C31  C32   119.40  3.000
 TA1  C36   C31  C30   122.29  3.000
 TA1  C32   C31  C30   118.17  3.000
 TA1  H321  C32  C33   119.96  3.000
 TA1  H321  C32  C31   119.75  3.000
 TA1  C33   C32  C31   120.29  3.000
 TA1  H331  C33  C34   120.14  3.000
 TA1  H331  C33  C32   119.79  3.000
 TA1  C34   C33  C32   120.07  3.000
 TA1  H341  C34  C35   119.95  3.000
 TA1  H341  C34  C33   120.10  3.000
 TA1  C35   C34  C33   119.95  3.000
 TA1  H351  C35  C36   119.71  3.000
 TA1  H351  C35  C34   120.20  3.000
 TA1  C36   C35  C34   120.09  3.000
 TA1  H361  C36  C35   118.65  3.000
 TA1  H361  C36  C31   121.13  3.000
 TA1  C35   C36  C31   120.20  3.000
 TA1  C42   C37  C38   118.95  3.000
 TA1  C42   C37  C29   122.19  3.000
 TA1  C38   C37  C29   118.86  3.000
 TA1  H381  C38  C39   119.34  3.000
 TA1  H381  C38  C37   119.88  3.000
 TA1  C39   C38  C37   120.77  3.000
 TA1  H391  C39  C40   120.21  3.000
 TA1  H391  C39  C38   119.80  3.000
 TA1  C40   C39  C38   119.99  3.000
 TA1  H401  C40  C41   120.26  3.000
 TA1  H401  C40  C39   120.21  3.000
 TA1  C41   C40  C39   119.52  3.000
 TA1  H411  C41  C42   119.61  3.000
 TA1  H411  C41  C40   120.05  3.000
 TA1  C42   C41  C40   120.34  3.000
 TA1  H421  C42  C41   119.22  3.000
 TA1  H421  C42  C37   120.35  3.000
 TA1  C41   C42  C37   120.42  3.000
 TA1  H432  C43  H431  106.11  3.000
 TA1  H432  C43  C26   107.45  3.000
 TA1  H431  C43  C26   107.21  3.000
 TA1  H432  C43  C01   109.10  3.000
 TA1  H431  C43  C01   110.42  3.000
 TA1  C26   C43  C01   116.06  3.000
 TA1  H443  C44  H442  107.22  3.000
 TA1  H443  C44  H441  106.83  3.000
 TA1  H442  C44  H441  106.87  3.000
 TA1  H443  C44  C25   112.34  3.000
 TA1  H442  C44  C25   113.39  3.000
 TA1  H441  C44  C25   109.84  3.000
 TA1  C47   C45  C46   101.32  3.000
 TA1  C47   C45  C24   119.57  3.000
 TA1  C46   C45  C24   109.15  3.000
 TA1  C47   C45  C01   110.57  3.000
 TA1  C46   C45  C01   111.05  3.000
 TA1  C24   C45  C01   105.19  3.000
 TA1  H463  C46  H462  107.61  3.000
 TA1  H463  C46  H461  107.20  3.000
 TA1  H462  C46  H461  106.16  3.000
 TA1  H463  C46  C45   108.94  3.000
 TA1  H462  C46  C45   110.39  3.000
 TA1  H461  C46  C45   116.19  3.000
 TA1  H473  C47  H472  106.45  3.000
 TA1  H473  C47  H471  107.62  3.000
 TA1  H472  C47  H471  106.98  3.000
 TA1  H473  C47  C45   116.65  3.000
 TA1  H472  C47  C45   107.82  3.000
 TA1  H471  C47  C45   110.84  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
 TA1  CONST_01  C07   C06  C05  C04     0.00   0.0  0
 TA1  CONST_02  C07   C08  C09  C04     0.00   0.0  0
 TA1  CONST_03  C08   C09  C04  C05     0.00   0.0  0
 TA1  CONST_04  C08   C07  C06  C05     0.00   0.0  0
 TA1  CONST_05  C09   C04  C05  C06     0.00   0.0  0
 TA1  CONST_06  C09   C08  C07  C06     0.00   0.0  0
 TA1  CONST_07  C34   C33  C32  C31     0.00   0.0  0
 TA1  CONST_08  C34   C35  C36  C31     0.00   0.0  0
 TA1  CONST_09  C35   C36  C31  C32     0.00   0.0  0
 TA1  CONST_10  C35   C34  C33  C32     0.00   0.0  0
 TA1  CONST_11  C36   C31  C32  C33     0.00   0.0  0
 TA1  CONST_12  C36   C35  C34  C33     0.00   0.0  0
 TA1  CONST_13  C40   C39  C38  C37     0.00   0.0  0
 TA1  CONST_14  C40   C41  C42  C37     0.00   0.0  0
 TA1  CONST_15  C41   C42  C37  C38     0.00   0.0  0
 TA1  CONST_16  C41   C40  C39  C38     0.00   0.0  0
 TA1  CONST_17  C42   C37  C38  C39     0.00   0.0  0
 TA1  CONST_18  C42   C41  C40  C39     0.00   0.0  0
 TA1  CONST_19  C06   C05  C04  C03   180.00   0.0  0
 TA1  CONST_20  C08   C09  C04  C03   180.00   0.0  0
 TA1  CONST_21  C39   C38  C37  C29   180.00   0.0  0
 TA1  CONST_22  C41   C42  C37  C29   180.00   0.0  0
 TA1  CONST_23  C33   C32  C31  C30   180.00   0.0  0
 TA1  CONST_24  C35   C36  C31  C30   180.00   0.0  0
 TA1  CONST_25  H061  C06  C05  C04   180.00   0.0  0
 TA1  CONST_26  H081  C08  C09  C04   180.00   0.0  0
 TA1  CONST_27  H091  C09  C04  C05   180.00   0.0  0
 TA1  CONST_28  HC71  C07  C06  C05   180.00   0.0  0
 TA1  CONST_29  H051  C05  C06  C07   180.00   0.0  0
 TA1  CONST_30  H331  C33  C32  C31   180.00   0.0  0
 TA1  CONST_31  H351  C35  C36  C31   180.00   0.0  0
 TA1  CONST_32  H361  C36  C31  C32   180.00   0.0  0
 TA1  CONST_33  H341  C34  C33  C32   180.00   0.0  0
 TA1  CONST_34  H321  C32  C33  C34   180.00   0.0  0
 TA1  CONST_35  H391  C39  C38  C37   180.00   0.0  0
 TA1  CONST_36  H411  C41  C42  C37   180.00   0.0  0
 TA1  CONST_37  H421  C42  C37  C38   180.00   0.0  0
 TA1  CONST_38  H401  C40  C39  C38   180.00   0.0  0
 TA1  CONST_39  H381  C38  C39  C40   180.00   0.0  0
 TA1  CONST_40  C31   C30  N01  C29   180.00   0.0  0
 TA1  CONST_42  O14   C30  N01  C29     0.00   0.0  0
 TA1  Var_01    H141  C14  O06  C15   119.99  30.0  1
 TA1  Var_02    C04   C03  O02  C02   159.90  30.0  3
 TA1  Var_03    C05   C04  C03  O02   165.20  30.0  2
 TA1  Var_04    C32   C31  C30  N01   159.89  30.0  2
 TA1  Var_05    H441  C44  C25  C24  -136.75  30.0  3
 TA1  Var_06    O05   C12  O04  C11     6.00  30.0  3
 TA1  Var_07    O10   C22  O09  C21    -3.97  30.0  3
 TA1  Var_08    O12   C27  O11  C26    20.15  30.0  3
 TA1  Var_09    H471  C47  C45  C46   -54.90  30.0  3
 TA1  Var_10    H461  C46  C45  C47  -164.49  30.0  3
 TA1  Var_11    H131  C13  C12  O04  -173.70  30.0  3
 TA1  Var_12    H231  C23  C22  O09  -179.52  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
 TA1  chir_01  C01  C02  C43  C45  positiv
 TA1  chir_02  C02  O02  C01  C10  positiv
 TA1  chir_03  C10  C02  C11  C18  positiv
 TA1  chir_04  C11  C10  C14  C15  positiv
 TA1  chir_05  C15  O06  C16  C11  positiv
 TA1  chir_06  C17  O07  C16  C18  negativ
 TA1  chir_07  C18  C17  C10  C20  positiv
 TA1  chir_08  C21  O09  C20  C24  negativ
 TA1  chir_09  C26  O11  C43  C25  negativ
 TA1  chir_10  C28  O13  C29  C27  positiv
 TA1  chir_11  C29  N01  C28  C37  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
 TA1  plan-1  C03   0.020
 TA1  plan-1  C04   0.020
 TA1  plan-1  C05   0.020
 TA1  plan-1  C06   0.020
 TA1  plan-1  C07   0.020
 TA1  plan-1  C08   0.020
 TA1  plan-1  C09   0.020
 TA1  plan-1  H051  0.020
 TA1  plan-1  H061  0.020
 TA1  plan-1  HC71  0.020
 TA1  plan-1  H081  0.020
 TA1  plan-1  H091  0.020
 TA1  plan-2  O09   0.020
 TA1  plan-2  C22   0.020
 TA1  plan-2  O10   0.020
 TA1  plan-2  C23   0.020
 TA1  plan-3  O11   0.020
 TA1  plan-3  C27   0.020
 TA1  plan-3  O12   0.020
 TA1  plan-3  C28   0.020
 TA1  plan-4  C30   0.020
 TA1  plan-4  C31   0.020
 TA1  plan-4  C32   0.020
 TA1  plan-4  C33   0.020
 TA1  plan-4  C34   0.020
 TA1  plan-4  C35   0.020
 TA1  plan-4  C36   0.020
 TA1  plan-4  H321  0.020
 TA1  plan-4  H331  0.020
 TA1  plan-4  H341  0.020
 TA1  plan-4  H351  0.020
 TA1  plan-4  H361  0.020
 TA1  plan-5  C29   0.020
 TA1  plan-5  C37   0.020
 TA1  plan-5  C38   0.020
 TA1  plan-5  C39   0.020
 TA1  plan-5  C40   0.020
 TA1  plan-5  C41   0.020
 TA1  plan-5  C42   0.020
 TA1  plan-5  H381  0.020
 TA1  plan-5  H391  0.020
 TA1  plan-5  H401  0.020
 TA1  plan-5  H411  0.020
 TA1  plan-5  H421  0.020
 TA1  plan-6  C29   0.020
 TA1  plan-6  N01   0.020
 TA1  plan-6  C30   0.020
 TA1  plan-6  O14   0.020
 TA1  plan-6  C31   0.020
 TA1  plan-6  HN01  0.020
 TA1  plan-7  C18   0.020
 TA1  plan-7  C20   0.020
 TA1  plan-7  O08   0.020
 TA1  plan-7  C21   0.020
 TA1  plan-8  O02   0.020
 TA1  plan-8  C03   0.020
 TA1  plan-8  O03   0.020
 TA1  plan-8  C04   0.020
 TA1  plan-9  O04   0.020
 TA1  plan-9  C12   0.020
 TA1  plan-9  O05   0.020
 TA1  plan-9  C13   0.020

