# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 29 07:41:15 2022
#   Inital geometry file: a 260 line input string
#   Ligand name: (2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-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@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(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
 TXL  TXL  '(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate'  ligand  111  58  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TXL
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
 TXL  C1    C  CT    0   0.319  -79.6401  27.0799  -23.3603
 TXL  C2    C  CH1   0   0.027  -80.1232  26.4283  -24.7032
 TXL  C3    C  CH1   0  -0.342  -79.0466  26.0292  -25.7728
 TXL  C4    C  C     0   0.193  -79.4366  26.5623  -27.1766
 TXL  C5    C  C     0   0.072  -78.9366  25.8386  -28.4536
 TXL  C6    C  CH2   0  -0.508  -78.0488  24.6164  -28.3156
 TXL  C7    C  CH1   0   0.064  -77.5345  24.3772  -26.9064
 TXL  C8    C  CT    0  -0.243  -78.6696  24.5028  -25.8256
 TXL  C9    C  C     0   0.397  -78.0002  23.8969  -24.5655
 TXL  C10   C  CH1   0  -0.107  -76.9420  24.6747  -23.7798
 TXL  C11   C  C     0   0.060  -77.4349  26.0043  -23.2847
 TXL  C12   C  C     0   0.021  -76.7464  27.1287  -23.5427
 TXL  C13   C  CH1   0  -0.012  -77.4211  28.4354  -23.2092
 TXL  C14   C  CH2   0  -0.542  -78.8963  28.4162  -23.6137
 TXL  C15   C  CT    0  -0.183  -78.7652  26.0924  -22.5366
 TXL  C16   C  CH3   0  -0.700  -79.5155  24.7678  -22.3172
 TXL  C17   C  CH3   0  -0.669  -78.5293  26.5871  -21.0910
 TXL  C18   C  CH3   0  -0.738  -75.3820  27.2144  -24.1575
 TXL  C19   C  CH3   0  -0.692  -79.8523  23.5962  -26.1790
 TXL  C20   C  C     0  -0.162  -80.8293  26.2628  -27.7497
 TXL  O1    O  OH1   0  -0.676  -80.8522  27.3252  -22.6788
 TXL  O2    O  O2    0  -0.485  -81.0091  27.3978  -25.2691
 TXL  O3    O  O2    0  -0.472  -79.2136  27.9726  -27.2363
 TXL  O4    O  O     0  -0.506  -80.2821  25.5292  -28.8420
 TXL  O5    O  OH1   0  -0.658  -76.9419  23.1010  -26.9126
 TXL  O6    O  O     0  -0.364  -78.1902  22.7410  -24.2868
 TXL  O7    O  OH1   0  -0.642  -76.4720  23.8376  -22.7571
 TXL  O8    O  O2    0  -0.472  -76.8173  29.5334  -23.9101
 TXL  C21   C  C     0   0.590  -76.2062  30.4843  -23.2080
 TXL  O9    O  O     0  -0.413  -75.9635  30.4275  -22.0347
 TXL  C22   C  CH1   0  -0.098  -75.8635  31.6713  -24.0917
 TXL  O10   O  OH1   0  -0.646  -75.2069  32.6001  -23.2852
 TXL  C23   C  CH1   0  -0.169  -77.1568  32.2408  -24.7119
 TXL  C24   C  CR6   0   0.112  -76.8451  33.4855  -25.5193
 TXL  C25   C  CR16  0  -0.308  -77.1973  34.7585  -25.0867
 TXL  C26   C  CR16  0  -0.236  -76.8713  35.8774  -25.8446
 TXL  C27   C  CR16  0  -0.263  -76.1840  35.7368  -27.0410
 TXL  C28   C  CR16  0  -0.237  -75.8255  34.4681  -27.4795
 TXL  C29   C  CR16  0  -0.295  -76.1541  33.3538  -26.7228
 TXL  N1    N  NH1   0  -0.678  -78.1384  32.4399  -23.6780
 TXL  C30   C  C     0   0.773  -79.4595  32.2281  -23.8996
 TXL  O11   O  O     0  -0.503  -79.9078  31.7773  -24.9337
 TXL  O12   O  O2    0  -0.499  -80.1644  32.5686  -22.8265
 TXL  C31   C  CT    0   0.194  -81.6105  32.4170  -22.7524
 TXL  C32   C  CH3   0  -0.657  -81.9460  32.9959  -21.3840
 TXL  C33   C  CH3   0  -0.676  -82.3095  33.2262  -23.8379
 TXL  C34   C  CH3   0  -0.685  -82.0005  30.9457  -22.8008
 TXL  C35   C  C     0   0.607  -82.3262  27.2732  -25.1157
 TXL  O13   O  O     0  -0.429  -82.8747  26.2952  -24.6749
 TXL  C36   C  CR6   0  -0.093  -83.0548  28.4774  -25.5891
 TXL  C37   C  CR16  0  -0.270  -82.4236  29.5114  -26.2791
 TXL  C38   C  CR16  0  -0.242  -83.1536  30.6160  -26.6909
 TXL  C39   C  CR16  0  -0.243  -84.5098  30.7038  -26.4069
 TXL  C40   C  CR16  0  -0.242  -85.1422  29.6754  -25.7196
 TXL  C41   C  CR16  0  -0.256  -84.4197  28.5636  -25.3185
 TXL  C42   C  C     0   0.567  -77.9828  28.4435  -27.4394
 TXL  O14   O  O     0  -0.436  -76.9999  27.7466  -27.4828
 TXL  C43   C  CH3   0  -0.801  -78.0018  29.9245  -27.6518
 TXL  H2    H  HCH1  0   0.274  -80.7154  25.5495  -24.4531
 TXL  H3    H  HCH1  0   0.303  -78.1210  26.5456  -25.5299
 TXL  H5    H  H     0   0.255  -78.5012  26.5355  -29.1737
 TXL  H61   H  HCH2  0   0.258  -78.6029  23.7369  -28.6513
 TXL  H62   H  HCH2  0   0.264  -77.1835  24.7064  -28.9746
 TXL  H7    H  HCH1  0   0.248  -76.7874  25.1470  -26.6794
 TXL  H10   H  HCH1  0   0.252  -76.1484  24.8603  -24.5187
 TXL  H13   H  HCH1  0   0.273  -77.3162  28.6421  -22.1464
 TXL  H141  H  HCH2  0   0.270  -78.9551  28.6932  -24.6663
 TXL  H142  H  HCH2  0   0.280  -79.4078  29.2173  -23.0769
 TXL  H161  H  HCH3  0   0.252  -78.8808  24.0429  -21.8123
 TXL  H162  H  HCH3  0   0.252  -80.3708  24.9573  -21.6710
 TXL  H163  H  HCH3  0   0.240  -79.9179  24.2924  -23.2053
 TXL  H171  H  HCH3  0   0.247  -77.8481  25.8952  -20.5952
 TXL  H172  H  HCH3  0   0.246  -78.1033  27.5798  -20.9882
 TXL  H173  H  HCH3  0   0.238  -79.4584  26.5806  -20.5198
 TXL  H181  H  HCH3  0   0.256  -74.7482  27.8838  -23.5729
 TXL  H182  H  HCH3  0   0.253  -74.8692  26.2570  -24.1954
 TXL  H183  H  HCH3  0   0.255  -75.4166  27.6146  -25.1718
 TXL  H191  H  HCH3  0   0.257  -79.5292  22.5649  -26.2961
 TXL  H192  H  HCH3  0   0.246  -80.6200  23.6052  -25.4039
 TXL  H193  H  HCH3  0   0.256  -80.3299  23.8772  -27.1110
 TXL  H201  H  H     0   0.232  -81.4910  25.6410  -27.1437
 TXL  H202  H  H     0   0.251  -81.3734  27.1555  -28.0720
 TXL  HO1   H  HOH1  0   0.459  -80.6894  27.9338  -21.9510
 TXL  HO5   H  HOH1  0   0.458  -76.1340  23.1091  -26.3915
 TXL  HO7   H  HOH1  0   0.456  -75.8018  24.3307  -22.2717
 TXL  H22   H  HCH1  0   0.277  -75.2287  31.3136  -24.9145
 TXL  HO0   H  HOH1  0   0.465  -74.8139  33.2714  -23.8533
 TXL  H23   H  HCH1  0   0.299  -77.5472  31.4856  -25.3917
 TXL  H25   H  HCR6  0   0.246  -77.7422  34.8886  -24.1608
 TXL  H26   H  HCR6  0   0.256  -77.1563  36.8614  -25.4951
 TXL  H27   H  HCR6  0   0.256  -75.9314  36.6085  -27.6304
 TXL  H28   H  HCR6  0   0.256  -75.2934  34.3455  -28.4140
 TXL  H29   H  HCR6  0   0.258  -75.8740  32.3683  -27.0778
 TXL  HN1   H  HNH1  0   0.400  -77.8611  32.9148  -22.8315
 TXL  H321  H  HCH3  0   0.231  -83.0188  32.9210  -21.2086
 TXL  H322  H  HCH3  0   0.236  -81.4378  32.4528  -20.5861
 TXL  H323  H  HCH3  0   0.237  -81.6688  34.0491  -21.3171
 TXL  H331  H  HCH3  0   0.234  -83.3798  33.2460  -23.6293
 TXL  H332  H  HCH3  0   0.235  -81.9559  34.2586  -23.8448
 TXL  H333  H  HCH3  0   0.250  -82.1753  32.8020  -24.8296
 TXL  H341  H  HCH3  0   0.236  -83.0721  30.8525  -22.6193
 TXL  H342  H  HCH3  0   0.257  -81.7913  30.4917  -23.7660
 TXL  H343  H  HCH3  0   0.236  -81.4831  30.3787  -22.0250
 TXL  H37   H  HCR6  0   0.275  -81.3681  29.4610  -26.5053
 TXL  H38   H  HCR6  0   0.264  -82.6590  31.4135  -27.2293
 TXL  H39   H  HCR6  0   0.265  -85.0740  31.5718  -26.7227
 TXL  H40   H  HCR6  0   0.263  -86.1991  29.7392  -25.4974
 TXL  H41   H  HCR6  0   0.263  -84.9165  27.7640  -24.7855
 TXL  H431  H  HCH3  0   0.269  -77.0043  30.3360  -27.5251
 TXL  H432  H  HCH3  0   0.287  -78.3300  30.1303  -28.6729
 TXL  H433  H  HCH3  0   0.272  -78.6983  30.4233  -26.9802

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
 TXL  C1   C2    single    1.569  0.020  1.569
 TXL  C1   C14   single    1.550  0.020  1.550
 TXL  C1   C15   single    1.555  0.020  1.555
 TXL  C1   O1    single    1.412  0.020  1.412
 TXL  C2   C3    single    1.569  0.020  1.569
 TXL  C2   O2    single    1.430  0.020  1.430
 TXL  C2   H2    single    0.970  0.020  1.090
 TXL  C3   C4    single    1.551  0.020  1.551
 TXL  C3   C8    single    1.573  0.020  1.573
 TXL  C3   H3    single    0.970  0.020  1.090
 TXL  C4   C5    single    1.551  0.020  1.551
 TXL  C4   C20   single    1.536  0.020  1.536
 TXL  C4   O3    single    1.429  0.020  1.429
 TXL  C5   C6    single    1.517  0.020  1.517
 TXL  C5   O4    single    1.434  0.020  1.434
 TXL  C5   H5    single    0.970  0.020  1.090
 TXL  C6   C7    single    1.519  0.020  1.519
 TXL  C6   H61   single    0.970  0.020  1.090
 TXL  C6   H62   single    0.970  0.020  1.090
 TXL  C7   C8    single    1.572  0.020  1.572
 TXL  C7   O5    single    1.407  0.020  1.407
 TXL  C7   H7    single    0.970  0.020  1.090
 TXL  C8   C9    single    1.550  0.020  1.550
 TXL  C8   C19   single    1.532  0.020  1.532
 TXL  C9   C10   single    1.530  0.020  1.530
 TXL  C9   O6    double    1.204  0.020  1.204
 TXL  C10  C11   single    1.502  0.020  1.502
 TXL  C10  O7    single    1.403  0.020  1.403
 TXL  C10  H10   single    0.970  0.020  1.090
 TXL  C11  C12   double    1.343  0.020  1.343
 TXL  C11  C15   single    1.529  0.020  1.529
 TXL  C12  C13   single    1.508  0.020  1.508
 TXL  C12  C18   single    1.499  0.020  1.499
 TXL  C13  C14   single    1.530  0.020  1.530
 TXL  C13  O8    single    1.436  0.020  1.436
 TXL  C13  H13   single    0.970  0.020  1.090
 TXL  C14  H141  single    0.970  0.020  1.090
 TXL  C14  H142  single    0.970  0.020  1.090
 TXL  C15  C16   single    1.538  0.020  1.538
 TXL  C15  C17   single    1.546  0.020  1.546
 TXL  C16  H161  single    0.970  0.020  1.090
 TXL  C16  H162  single    0.970  0.020  1.090
 TXL  C16  H163  single    0.970  0.020  1.090
 TXL  C17  H171  single    0.970  0.020  1.090
 TXL  C17  H172  single    0.970  0.020  1.090
 TXL  C17  H173  single    0.970  0.020  1.090
 TXL  C18  H181  single    0.970  0.020  1.090
 TXL  C18  H182  single    0.970  0.020  1.090
 TXL  C18  H183  single    0.970  0.020  1.090
 TXL  C19  H191  single    0.970  0.020  1.090
 TXL  C19  H192  single    0.970  0.020  1.090
 TXL  C19  H193  single    0.970  0.020  1.090
 TXL  C20  O4    single    1.425  0.020  1.425
 TXL  C20  H201  single    0.970  0.020  1.090
 TXL  C20  H202  single    0.970  0.020  1.090
 TXL  O1   HO1   single    0.850  0.020  0.980
 TXL  O2   C35   single    1.332  0.020  1.332
 TXL  O3   C42   single    1.333  0.020  1.333
 TXL  O5   HO5   single    0.850  0.020  0.980
 TXL  O7   HO7   single    0.850  0.020  0.980
 TXL  O8   C21   single    1.331  0.020  1.331
 TXL  C21  O9    double    1.199  0.020  1.199
 TXL  C21  C22   single    1.519  0.020  1.519
 TXL  C22  O10   single    1.394  0.020  1.394
 TXL  C22  C23   single    1.543  0.020  1.543
 TXL  C22  H22   single    0.970  0.020  1.090
 TXL  O10  HO0   single    0.850  0.020  0.980
 TXL  C23  C24   single    1.516  0.020  1.516
 TXL  C23  N1    single    1.439  0.020  1.439
 TXL  C23  H23   single    0.970  0.020  1.090
 TXL  C24  C25   aromatic  1.390  0.020  1.390
 TXL  C24  C29   aromatic  1.394  0.020  1.394
 TXL  C25  C26   aromatic  1.390  0.020  1.390
 TXL  C25  H25   single    0.930  0.020  1.080
 TXL  C26  C27   aromatic  1.387  0.020  1.387
 TXL  C26  H26   single    0.930  0.020  1.080
 TXL  C27  C28   aromatic  1.389  0.020  1.389
 TXL  C27  H27   single    0.930  0.020  1.080
 TXL  C28  C29   aromatic  1.386  0.020  1.386
 TXL  C28  H28   single    0.930  0.020  1.080
 TXL  C29  H29   single    0.930  0.020  1.080
 TXL  N1   C30   single    1.356  0.020  1.356
 TXL  N1   HN1   single    0.860  0.020  1.020
 TXL  C30  O11   double    1.214  0.020  1.214
 TXL  C30  O12   single    1.328  0.020  1.328
 TXL  O12  C31   single    1.456  0.020  1.456
 TXL  C31  C32   single    1.523  0.020  1.523
 TXL  C31  C33   single    1.524  0.020  1.524
 TXL  C31  C34   single    1.523  0.020  1.523
 TXL  C32  H321  single    0.970  0.020  1.090
 TXL  C32  H322  single    0.970  0.020  1.090
 TXL  C32  H323  single    0.970  0.020  1.090
 TXL  C33  H331  single    0.970  0.020  1.090
 TXL  C33  H332  single    0.970  0.020  1.090
 TXL  C33  H333  single    0.970  0.020  1.090
 TXL  C34  H341  single    0.970  0.020  1.090
 TXL  C34  H342  single    0.970  0.020  1.090
 TXL  C34  H343  single    0.970  0.020  1.090
 TXL  C35  O13   double    1.205  0.020  1.205
 TXL  C35  C36   single    1.485  0.020  1.485
 TXL  C36  C37   aromatic  1.394  0.020  1.394
 TXL  C36  C41   aromatic  1.394  0.020  1.394
 TXL  C37  C38   aromatic  1.387  0.020  1.387
 TXL  C37  H37   single    0.930  0.020  1.080
 TXL  C38  C39   aromatic  1.388  0.020  1.388
 TXL  C38  H38   single    0.930  0.020  1.080
 TXL  C39  C40   aromatic  1.389  0.020  1.389
 TXL  C39  H39   single    0.930  0.020  1.080
 TXL  C40  C41   aromatic  1.385  0.020  1.385
 TXL  C40  H40   single    0.930  0.020  1.080
 TXL  C41  H41   single    0.930  0.020  1.080
 TXL  C42  O14   double    1.206  0.020  1.206
 TXL  C42  C43   single    1.496  0.020  1.496
 TXL  C43  H431  single    0.970  0.020  1.090
 TXL  C43  H432  single    0.970  0.020  1.090
 TXL  C43  H433  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
 TXL  O1    C1   C15   109.73  3.000
 TXL  O1    C1   C14   109.94  3.000
 TXL  C15   C1   C14   111.34  3.000
 TXL  O1    C1   C2    102.76  3.000
 TXL  C15   C1   C2    111.27  3.000
 TXL  C14   C1   C2    111.46  3.000
 TXL  H2    C2   O2    107.52  3.000
 TXL  H2    C2   C3    108.93  3.000
 TXL  O2    C2   C3    109.13  3.000
 TXL  H2    C2   C1    107.82  3.000
 TXL  O2    C2   C1    104.35  3.000
 TXL  C3    C2   C1    118.54  3.000
 TXL  H3    C3   C8    105.32  3.000
 TXL  H3    C3   C4    104.65  3.000
 TXL  C8    C3   C4    111.30  3.000
 TXL  H3    C3   C2    108.12  3.000
 TXL  C8    C3   C2    115.73  3.000
 TXL  C4    C3   C2    110.91  3.000
 TXL  O3    C4   C20   108.57  3.000
 TXL  O3    C4   C5    112.07  3.000
 TXL  C20   C4   C5     83.92  3.000
 TXL  O3    C4   C3    109.74  3.000
 TXL  C20   C4   C3    119.91  3.000
 TXL  C5    C4   C3    120.25  3.000
 TXL  H5    C5   O4    109.45  3.000
 TXL  H5    C5   C6    109.92  3.000
 TXL  O4    C5   C6    113.56  3.000
 TXL  H5    C5   C4    111.94  3.000
 TXL  O4    C5   C4     91.22  3.000
 TXL  C6    C5   C4    119.33  3.000
 TXL  H62   C6   H61   106.44  3.000
 TXL  H62   C6   C7    107.74  3.000
 TXL  H61   C6   C7    109.28  3.000
 TXL  H62   C6   C5    110.04  3.000
 TXL  H61   C6   C5    108.90  3.000
 TXL  C7    C6   C5    114.16  3.000
 TXL  H7    C7   O5    110.53  3.000
 TXL  H7    C7   C8    107.07  3.000
 TXL  O5    C7   C8    112.30  3.000
 TXL  H7    C7   C6    108.20  3.000
 TXL  O5    C7   C6    106.34  3.000
 TXL  C8    C7   C6    112.38  3.000
 TXL  C19   C8   C9    106.84  3.000
 TXL  C19   C8   C7    110.58  3.000
 TXL  C9    C8   C7    102.47  3.000
 TXL  C19   C8   C3    113.39  3.000
 TXL  C9    C8   C3    117.09  3.000
 TXL  C7    C8   C3    105.87  3.000
 TXL  O6    C9   C10   118.57  3.000
 TXL  O6    C9   C8    119.68  3.000
 TXL  C10   C9   C8    121.15  3.000
 TXL  H10   C10  O7    110.40  3.000
 TXL  H10   C10  C11   107.99  3.000
 TXL  O7    C10  C11   113.45  3.000
 TXL  H10   C10  C9    103.87  3.000
 TXL  O7    C10  C9    107.62  3.000
 TXL  C11   C10  C9    113.09  3.000
 TXL  C15   C11  C12   119.45  3.000
 TXL  C15   C11  C10   119.86  3.000
 TXL  C12   C11  C10   120.63  3.000
 TXL  C18   C12  C13   116.65  3.000
 TXL  C18   C12  C11   126.37  3.000
 TXL  C13   C12  C11   116.97  3.000
 TXL  H13   C13  O8    106.92  3.000
 TXL  H13   C13  C14   110.71  3.000
 TXL  O8    C13  C14   106.62  3.000
 TXL  H13   C13  C12   109.73  3.000
 TXL  O8    C13  C12   111.50  3.000
 TXL  C14   C13  C12   111.23  3.000
 TXL  H142  C14  H141  105.25  3.000
 TXL  H142  C14  C13   108.22  3.000
 TXL  H141  C14  C13   107.71  3.000
 TXL  H142  C14  C1    109.11  3.000
 TXL  H141  C14  C1    110.55  3.000
 TXL  C13   C14  C1    115.49  3.000
 TXL  C17   C15  C16   102.51  3.000
 TXL  C17   C15  C11   110.07  3.000
 TXL  C16   C15  C11   116.40  3.000
 TXL  C17   C15  C1    112.20  3.000
 TXL  C16   C15  C1    110.36  3.000
 TXL  C11   C15  C1    105.48  3.000
 TXL  H163  C16  H162  105.71  3.000
 TXL  H163  C16  H161  107.72  3.000
 TXL  H162  C16  H161  107.39  3.000
 TXL  H163  C16  C15   116.20  3.000
 TXL  H162  C16  C15   108.54  3.000
 TXL  H161  C16  C15   110.83  3.000
 TXL  H173  C17  H172  106.88  3.000
 TXL  H173  C17  H171  106.88  3.000
 TXL  H172  C17  H171  106.99  3.000
 TXL  H173  C17  C15   110.97  3.000
 TXL  H172  C17  C15   116.18  3.000
 TXL  H171  C17  C15   108.51  3.000
 TXL  H183  C18  H182  107.80  3.000
 TXL  H183  C18  H181  106.94  3.000
 TXL  H182  C18  H181  106.55  3.000
 TXL  H183  C18  C12   111.92  3.000
 TXL  H182  C18  C12   113.18  3.000
 TXL  H181  C18  C12   110.12  3.000
 TXL  H193  C19  H192  107.37  3.000
 TXL  H193  C19  H191  106.52  3.000
 TXL  H192  C19  H191  107.07  3.000
 TXL  H193  C19  C8    112.65  3.000
 TXL  H192  C19  C8    112.00  3.000
 TXL  H191  C19  C8    110.91  3.000
 TXL  H202  C20  H201  109.08  3.000
 TXL  H202  C20  O4    112.66  3.000
 TXL  H201  C20  O4    111.41  3.000
 TXL  H202  C20  C4    113.69  3.000
 TXL  H201  C20  C4    116.98  3.000
 TXL  O4    C20  C4     92.19  3.000
 TXL  HO1   O1   C1    109.24  3.000
 TXL  C35   O2   C2    120.24  3.000
 TXL  C42   O3   C4    119.94  3.000
 TXL  C20   O4   C5     92.38  3.000
 TXL  HO5   O5   C7    110.11  3.000
 TXL  HO7   O7   C10   107.16  3.000
 TXL  C21   O8   C13   118.82  3.000
 TXL  C22   C21  O9    124.08  3.000
 TXL  C22   C21  O8    110.80  3.000
 TXL  O9    C21  O8    125.11  3.000
 TXL  H22   C22  C23   107.65  3.000
 TXL  H22   C22  O10   112.20  3.000
 TXL  C23   C22  O10   112.41  3.000
 TXL  H22   C22  C21   108.15  3.000
 TXL  C23   C22  C21   109.46  3.000
 TXL  O10   C22  C21   106.88  3.000
 TXL  HO0   O10  C22   108.38  3.000
 TXL  H23   C23  N1    107.45  3.000
 TXL  H23   C23  C24   108.10  3.000
 TXL  N1    C23  C24   114.15  3.000
 TXL  H23   C23  C22   107.19  3.000
 TXL  N1    C23  C22   109.50  3.000
 TXL  C24   C23  C22   110.17  3.000
 TXL  C29   C24  C25   118.74  3.000
 TXL  C29   C24  C23   118.96  3.000
 TXL  C25   C24  C23   122.29  3.000
 TXL  H25   C25  C26   119.20  3.000
 TXL  H25   C25  C24   120.26  3.000
 TXL  C26   C25  C24   120.54  3.000
 TXL  H26   C26  C27   120.08  3.000
 TXL  H26   C26  C25   119.59  3.000
 TXL  C27   C26  C25   120.33  3.000
 TXL  H27   C27  C28   120.22  3.000
 TXL  H27   C27  C26   120.26  3.000
 TXL  C28   C27  C26   119.52  3.000
 TXL  H28   C28  C29   119.79  3.000
 TXL  H28   C28  C27   120.19  3.000
 TXL  C29   C28  C27   120.03  3.000
 TXL  H29   C29  C28   119.37  3.000
 TXL  H29   C29  C24   119.78  3.000
 TXL  C28   C29  C24   120.85  3.000
 TXL  HN1   N1   C30   118.55  3.000
 TXL  HN1   N1   C23   118.69  3.000
 TXL  C30   N1   C23   121.69  3.000
 TXL  O12   C30  O11   125.98  3.000
 TXL  O12   C30  N1    110.18  3.000
 TXL  O11   C30  N1    123.84  3.000
 TXL  C31   O12  C30   122.78  3.000
 TXL  C34   C31  C33   111.90  3.000
 TXL  C34   C31  C32   109.83  3.000
 TXL  C33   C31  C32   109.70  3.000
 TXL  C34   C31  O12   110.69  3.000
 TXL  C33   C31  O12   111.35  3.000
 TXL  C32   C31  O12   103.00  3.000
 TXL  H323  C32  H322  108.50  3.000
 TXL  H323  C32  H321  107.86  3.000
 TXL  H322  C32  H321  107.86  3.000
 TXL  H323  C32  C31   111.47  3.000
 TXL  H322  C32  C31   111.42  3.000
 TXL  H321  C32  C31   109.60  3.000
 TXL  H333  C33  H332  108.87  3.000
 TXL  H333  C33  H331  107.62  3.000
 TXL  H332  C33  H331  107.59  3.000
 TXL  H333  C33  C31   112.71  3.000
 TXL  H332  C33  C31   110.99  3.000
 TXL  H331  C33  C31   108.88  3.000
 TXL  H343  C34  H342  108.85  3.000
 TXL  H343  C34  H341  107.64  3.000
 TXL  H342  C34  H341  107.52  3.000
 TXL  H343  C34  C31   110.97  3.000
 TXL  H342  C34  C31   112.48  3.000
 TXL  H341  C34  C31   109.20  3.000
 TXL  C36   C35  O13   123.47  3.000
 TXL  C36   C35  O2    111.88  3.000
 TXL  O13   C35  O2    124.63  3.000
 TXL  C41   C36  C37   119.57  3.000
 TXL  C41   C36  C35   117.95  3.000
 TXL  C37   C36  C35   122.48  3.000
 TXL  H37   C37  C38   119.29  3.000
 TXL  H37   C37  C36   120.74  3.000
 TXL  C38   C37  C36   119.96  3.000
 TXL  H38   C38  C39   120.11  3.000
 TXL  H38   C38  C37   119.63  3.000
 TXL  C39   C38  C37   120.26  3.000
 TXL  H39   C39  C40   120.05  3.000
 TXL  H39   C39  C38   120.02  3.000
 TXL  C40   C39  C38   119.93  3.000
 TXL  H40   C40  C41   119.83  3.000
 TXL  H40   C40  C39   120.17  3.000
 TXL  C41   C40  C39   120.00  3.000
 TXL  H41   C41  C40   119.76  3.000
 TXL  H41   C41  C36   119.96  3.000
 TXL  C40   C41  C36   120.27  3.000
 TXL  C43   C42  O14   125.27  3.000
 TXL  C43   C42  O3    111.07  3.000
 TXL  O14   C42  O3    123.63  3.000
 TXL  H433  C43  H432  107.35  3.000
 TXL  H433  C43  H431  110.00  3.000
 TXL  H432  C43  H431  108.27  3.000
 TXL  H433  C43  C42   111.97  3.000
 TXL  H432  C43  C42   108.84  3.000
 TXL  H431  C43  C42   110.28  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
 TXL  CONST_01  C27   C26  C25  C24     0.00   0.0  0
 TXL  CONST_02  C27   C28  C29  C24     0.00   0.0  0
 TXL  CONST_03  C28   C29  C24  C25     0.00   0.0  0
 TXL  CONST_04  C28   C27  C26  C25     0.00   0.0  0
 TXL  CONST_05  C29   C24  C25  C26     0.00   0.0  0
 TXL  CONST_06  C29   C28  C27  C26     0.00   0.0  0
 TXL  CONST_07  C39   C38  C37  C36     0.00   0.0  0
 TXL  CONST_08  C39   C40  C41  C36     0.00   0.0  0
 TXL  CONST_09  C40   C41  C36  C37     0.00   0.0  0
 TXL  CONST_10  C40   C39  C38  C37     0.00   0.0  0
 TXL  CONST_11  C41   C36  C37  C38     0.00   0.0  0
 TXL  CONST_12  C41   C40  C39  C38     0.00   0.0  0
 TXL  CONST_13  C26   C25  C24  C23   180.00   0.0  0
 TXL  CONST_14  C28   C29  C24  C23   180.00   0.0  0
 TXL  CONST_15  C38   C37  C36  C35   180.00   0.0  0
 TXL  CONST_16  C40   C41  C36  C35   180.00   0.0  0
 TXL  CONST_17  H26   C26  C25  C24   180.00   0.0  0
 TXL  CONST_18  H28   C28  C29  C24   180.00   0.0  0
 TXL  CONST_19  H29   C29  C24  C25   180.00   0.0  0
 TXL  CONST_20  H27   C27  C26  C25   180.00   0.0  0
 TXL  CONST_21  H25   C25  C26  C27   180.00   0.0  0
 TXL  CONST_22  H38   C38  C37  C36   180.00   0.0  0
 TXL  CONST_23  H40   C40  C41  C36   180.00   0.0  0
 TXL  CONST_24  H41   C41  C36  C37   180.00   0.0  0
 TXL  CONST_25  H39   C39  C38  C37   180.00   0.0  0
 TXL  CONST_26  H37   C37  C38  C39   180.00   0.0  0
 TXL  Var_01    H201  C20  O4   C5   -124.44  30.0  1
 TXL  Var_02    C36   C35  O2   C2    171.19  30.0  3
 TXL  Var_03    C37   C36  C35  O2      8.45  30.0  2
 TXL  Var_04    H181  C18  C12  C11  -131.81  30.0  3
 TXL  Var_05    O14   C42  O3   C4     -5.66  30.0  3
 TXL  Var_06    O9    C21  O8   C13     9.95  30.0  3
 TXL  Var_07    H171  C17  C15  C16    66.08  30.0  3
 TXL  Var_08    H161  C16  C15  C17   -64.92  30.0  3
 TXL  Var_09    O11   C30  N1   C23     5.09  30.0  2
 TXL  Var_10    C32   C31  O12  C30  -177.36  30.0  3
 TXL  Var_11    H431  C43  C42  O3    163.42  30.0  3
 TXL  Var_12    H321  C32  C31  O12  -179.13  30.0  3
 TXL  Var_13    H331  C33  C31  O12  -168.91  30.0  3
 TXL  Var_14    H341  C34  C31  O12   173.01  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
 TXL  chir_01  C1   C2   C15  O1   positiv
 TXL  chir_02  C2   O2   C1   C3   positiv
 TXL  chir_03  C3   C8   C4   C2   negativ
 TXL  chir_04  C4   C20  C5   C3   positiv
 TXL  chir_05  C5   O4   C6   C4   positiv
 TXL  chir_06  C7   O5   C6   C8   negativ
 TXL  chir_07  C8   C7   C9   C3   negativ
 TXL  chir_08  C10  O7   C9   C11  negativ
 TXL  chir_09  C13  O8   C14  C12  negativ
 TXL  chir_10  C22  O10  C23  C21  positiv
 TXL  chir_11  C23  N1   C22  C24  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
 TXL  plan-1  C23  0.020
 TXL  plan-1  C24  0.020
 TXL  plan-1  C25  0.020
 TXL  plan-1  C26  0.020
 TXL  plan-1  C27  0.020
 TXL  plan-1  C28  0.020
 TXL  plan-1  C29  0.020
 TXL  plan-1  H25  0.020
 TXL  plan-1  H26  0.020
 TXL  plan-1  H27  0.020
 TXL  plan-1  H28  0.020
 TXL  plan-1  H29  0.020
 TXL  plan-2  O3   0.020
 TXL  plan-2  C42  0.020
 TXL  plan-2  O14  0.020
 TXL  plan-2  C43  0.020
 TXL  plan-3  C35  0.020
 TXL  plan-3  C36  0.020
 TXL  plan-3  C37  0.020
 TXL  plan-3  C38  0.020
 TXL  plan-3  C39  0.020
 TXL  plan-3  C40  0.020
 TXL  plan-3  C41  0.020
 TXL  plan-3  H37  0.020
 TXL  plan-3  H38  0.020
 TXL  plan-3  H39  0.020
 TXL  plan-3  H40  0.020
 TXL  plan-3  H41  0.020
 TXL  plan-4  C8   0.020
 TXL  plan-4  C9   0.020
 TXL  plan-4  C10  0.020
 TXL  plan-4  O6   0.020
 TXL  plan-5  C10  0.020
 TXL  plan-5  C11  0.020
 TXL  plan-5  C12  0.020
 TXL  plan-5  C13  0.020
 TXL  plan-5  C15  0.020
 TXL  plan-5  C18  0.020
 TXL  plan-6  O8   0.020
 TXL  plan-6  C21  0.020
 TXL  plan-6  O9   0.020
 TXL  plan-6  C22  0.020
 TXL  plan-7  N1   0.020
 TXL  plan-7  C30  0.020
 TXL  plan-7  O11  0.020
 TXL  plan-7  O12  0.020
 TXL  plan-8  O2   0.020
 TXL  plan-8  C35  0.020
 TXL  plan-8  O13  0.020
 TXL  plan-8  C36  0.020

