# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:53:13 2022
#   Inital geometry file: a 270 line input string
#   Ligand name: (3R,5R,6R,7S,8R,11R,12S,13R,14S,15R)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C
#
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
 TAO  TAO  '(3R,5R,6R,7S,8R,11R,12S,13R,14S,15R)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate'  ligand  124  57  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TAO
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
 TAO  C53   C  CH3   0  -0.407   6.1068   1.7079   4.3305
 TAO  O50   O  O2    0  -0.489   5.1949   0.7554   4.8224
 TAO  C48   C  CH1   0   0.054   4.0368   0.6116   4.0413
 TAO  C42   C  CH2   0  -0.526   4.2649  -0.2472   2.8010
 TAO  C36   C  CH1   0   0.266   2.9605  -0.5030   2.0654
 TAO  O43   O  O2    0  -0.495   1.9777  -1.0209   2.9187
 TAO  C49   C  CH1   0   0.013   1.6917  -0.2774   4.0925
 TAO  C52   C  CH3   0  -0.699   0.6437  -1.0543   4.8621
 TAO  C51   C  CH1   0   0.016   2.9755  -0.0594   4.8970
 TAO  O54   O  O2    0  -0.470   2.6487   0.8011   5.9855
 TAO  C55   C  C     0   0.563   3.1063   0.5415   7.2113
 TAO  O57   O  O     0  -0.447   3.7425  -0.4376   7.5028
 TAO  C56   C  CH3   0  -0.776   2.7021   1.6237   8.1672
 TAO  O30   O  O2    0  -0.508   2.5591   0.6959   1.4613
 TAO  C26   C  CH1   0   0.098   1.6008   0.5571   0.4331
 TAO  C31   C  CH1   0  -0.431   2.2660   0.4100  -0.9657
 TAO  C27   C  C     0   0.607   1.7538  -0.7977  -1.7227
 TAO  O32   O  O     0  -0.432   1.3482  -1.8174  -1.2228
 TAO  O23   O  O2    0  -0.465   1.8359  -0.5912  -3.0295
 TAO  C17   C  CH1   0   0.014   1.4150  -1.6045  -3.9596
 TAO  C22   C  CH3   0  -0.691   2.4428  -2.7209  -4.0370
 TAO  C12   C  CH1   0  -0.279   1.2089  -0.9100  -5.3051
 TAO  C16   C  CH3   0  -0.686   2.4816  -0.2665  -5.8598
 TAO  C9    C  CH1   0   0.065  -0.0185   0.0148  -5.3888
 TAO  O11   O  O2    0  -0.469  -1.1977  -0.7690  -5.1258
 TAO  C15   C  C     0   0.571  -1.8192  -1.3787  -6.1342
 TAO  O21   O  O     0  -0.451  -1.4318  -1.3517  -7.2751
 TAO  C20   C  CH3   0  -0.776  -3.0377  -2.1116  -5.6595
 TAO  C4    C  CH1   0  -0.417  -0.1616   1.2214  -4.4579
 TAO  C2    C  C     0   0.422  -1.4535   1.9516  -4.7938
 TAO  O1    O  O     0  -0.378  -1.8977   1.9728  -5.9153
 TAO  C3    C  CT    0   0.155  -2.1391   2.7578  -3.7043
 TAO  O6    O  O2    0  -0.468  -3.3525   3.3143  -4.1713
 TAO  C5    C  CH2   0  -0.234  -2.2732   4.1969  -3.9913
 TAO  C7    C  CH2   0  -0.520  -2.1564   2.2110  -2.2897
 TAO  C10   C  CH1   0  -0.269  -0.9730   2.6304  -1.3918
 TAO  C13   C  CH3   0  -0.672  -1.2704   3.9193  -0.6307
 TAO  C14   C  CH1   0   0.035  -0.5686   1.4701  -0.4754
 TAO  O18   O  O2    0  -0.496  -1.7117   1.0863   0.2789
 TAO  C24   C  CH1   0   0.318  -1.8743  -0.2669   0.4938
 TAO  O29   O  O2    0  -0.488  -2.2671  -0.8602  -0.7086
 TAO  C35   C  CH1   0   0.042  -2.3688  -2.2745  -0.6275
 TAO  C41   C  CH3   0  -0.687  -2.6391  -2.7909  -2.0227
 TAO  C40   C  CH2   0  -0.458  -3.4590  -2.6379   0.3705
 TAO  C34   C  CH1   0  -0.113  -3.1925  -1.9841   1.7317
 TAO  N39   N  NT    0  -0.405  -4.1799  -2.2338   2.7646
 TAO  C46   C  CH3   0  -0.535  -5.5532  -1.9945   2.3781
 TAO  C47   C  CH3   0  -0.520  -4.0239  -3.5272   3.3925
 TAO  C28   C  CH1   0  -0.001  -2.9552  -0.4832   1.5479
 TAO  O33   O  O2    0  -0.451  -2.4682   0.0449   2.7747
 TAO  C38   C  C     0   0.577  -3.2526   0.7939   3.5420
 TAO  O45   O  O     0  -0.454  -4.3586   1.1588   3.2326
 TAO  C44   C  CH3   0  -0.779  -2.5812   1.1192   4.8432
 TAO  C19   C  CH1   0  -0.327   0.6527   1.7730   0.4330
 TAO  C25   C  CH3   0  -0.660   0.2481   2.1932   1.8407
 TAO  C8    C  CH3   0  -0.683   0.9574   2.2627  -4.5964
 TAO  C37   C  CH3   0  -0.653   3.8007   0.3544  -0.9512
 TAO  H531  H  HCH3  0   0.238   6.9103   1.8027   5.0594
 TAO  H532  H  HCH3  0   0.209   6.5495   1.4171   3.3720
 TAO  H533  H  HCH3  0   0.209   5.6376   2.6899   4.2015
 TAO  H48   H  HCH1  0   0.219   3.6668   1.6028   3.7364
 TAO  H421  H  HCH2  0   0.263   4.9772   0.2212   2.1195
 TAO  H422  H  HCH2  0   0.252   4.6894  -1.2091   3.1013
 TAO  H36   H  HCH1  0   0.235   3.0985  -1.2875   1.3127
 TAO  H49   H  HCH1  0   0.230   1.2800   0.7037   3.8282
 TAO  H521  H  HCH3  0   0.246  -0.2545  -1.1746   4.2565
 TAO  H522  H  HCH3  0   0.235   1.0102  -2.0427   5.1437
 TAO  H523  H  HCH3  0   0.236   0.3557  -0.5247   5.7690
 TAO  H51   H  HCH1  0   0.253   3.3476  -1.0217   5.2635
 TAO  H561  H  HCH3  0   0.262   3.0498   1.3949   9.1703
 TAO  H562  H  HCH3  0   0.273   3.1199   2.5812   7.8551
 TAO  H563  H  HCH3  0   0.272   1.6175   1.7353   8.1815
 TAO  H26   H  HCH1  0   0.244   1.0016  -0.3350   0.6395
 TAO  H31   H  HCH1  0   0.275   2.0120   1.2902  -1.5648
 TAO  H17   H  HCH1  0   0.258   0.4632  -2.0216  -3.6170
 TAO  H221  H  HCH3  0   0.252   2.4975  -3.2758  -3.1024
 TAO  H222  H  HCH3  0   0.243   2.1617  -3.4248  -4.8209
 TAO  H223  H  HCH3  0   0.239   3.4371  -2.3393  -4.2685
 TAO  H12   H  HCH1  0   0.262   0.9646  -1.7213  -6.0000
 TAO  H161  H  HCH3  0   0.251   3.1965  -1.0352  -6.1504
 TAO  H162  H  HCH3  0   0.240   2.2580   0.3175  -6.7534
 TAO  H163  H  HCH3  0   0.238   2.9801   0.3899  -5.1503
 TAO  H9    H  HCH1  0   0.257  -0.0548   0.3826  -6.4172
 TAO  H201  H  HCH3  0   0.267  -3.6201  -2.4656  -6.5055
 TAO  H202  H  HCH3  0   0.276  -2.7386  -2.9721  -5.0588
 TAO  H203  H  HCH3  0   0.267  -3.6593  -1.4774  -5.0288
 TAO  H4    H  HCH1  0   0.262  -0.1997   0.8887  -3.4192
 TAO  H51A  H  HCH2  0   0.250  -2.3578   4.8993  -3.1681
 TAO  H52   H  HCH2  0   0.250  -1.8317   4.6087  -4.8955
 TAO  H71   H  HCH2  0   0.269  -2.2264   1.1212  -2.3426
 TAO  H72   H  HCH2  0   0.266  -3.0892   2.5392  -1.8268
 TAO  H10   H  HCH1  0   0.246  -0.0932   2.8184  -2.0181
 TAO  H131  H  HCH3  0   0.239  -1.5109   4.7350  -1.3112
 TAO  H132  H  HCH3  0   0.231  -2.1170   3.7953   0.0454
 TAO  H133  H  HCH3  0   0.242  -0.4099   4.2457  -0.0465
 TAO  H14   H  HCH1  0   0.235  -0.3188   0.6459  -1.1562
 TAO  H24   H  HCH1  0   0.183  -0.9401  -0.7422   0.8458
 TAO  H35   H  HCH1  0   0.212  -1.4090  -2.6846  -0.2775
 TAO  H411  H  HCH3  0   0.243  -1.8497  -2.4829  -2.7091
 TAO  H412  H  HCH3  0   0.232  -2.6809  -3.8798  -2.0214
 TAO  H413  H  HCH3  0   0.226  -3.5894  -2.4161  -2.4068
 TAO  H401  H  HCH2  0   0.233  -4.4258  -2.3162  -0.0297
 TAO  H402  H  HCH2  0   0.247  -3.5032  -3.7233   0.4861
 TAO  H34   H  HCH1  0   0.239  -2.2471  -2.3941   2.1111
 TAO  H461  H  HCH3  0   0.235  -6.1865  -2.0391   3.2656
 TAO  H462  H  HCH3  0   0.237  -5.6739  -1.0002   1.9499
 TAO  H463  H  HCH3  0   0.198  -5.9521  -2.7230   1.6579
 TAO  H471  H  HCH3  0   0.232  -4.7139  -3.6093   4.2340
 TAO  H472  H  HCH3  0   0.194  -4.2207  -4.3796   2.7248
 TAO  H473  H  HCH3  0   0.232  -3.0114  -3.6365   3.7839
 TAO  H28   H  HCH1  0   0.259  -3.8658   0.0339   1.2326
 TAO  H441  H  HCH3  0   0.265  -3.0917   1.9402   5.3394
 TAO  H442  H  HCH3  0   0.275  -2.6188   0.2457   5.4966
 TAO  H443  H  HCH3  0   0.261  -1.5316   1.3740   4.7037
 TAO  H19   H  HCH1  0   0.250   1.1976   2.6106  -0.0205
 TAO  H251  H  HCH3  0   0.232   1.1061   2.5878   2.3811
 TAO  H252  H  HCH3  0   0.243  -0.5142   2.9691   1.8259
 TAO  H253  H  HCH3  0   0.228  -0.1539   1.3582   2.4109
 TAO  H81   H  HCH3  0   0.253   0.6870   3.1935  -4.0958
 TAO  H82   H  HCH3  0   0.262   1.8830   1.9167  -4.1457
 TAO  H83   H  HCH3  0   0.251   1.1503   2.4993  -5.6427
 TAO  H371  H  HCH3  0   0.251   4.1790   0.3475  -1.9726
 TAO  H372  H  HCH3  0   0.254   4.2074   1.2315  -0.4526
 TAO  H373  H  HCH3  0   0.234   4.1830  -0.5335  -0.4488

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
 TAO  C53  O50   single  1.407  0.020  1.407
 TAO  C53  H531  single  0.970  0.020  1.090
 TAO  C53  H532  single  0.970  0.020  1.090
 TAO  C53  H533  single  0.970  0.020  1.090
 TAO  O50  C48   single  1.404  0.020  1.404
 TAO  C48  C42   single  1.526  0.020  1.526
 TAO  C48  C51   single  1.519  0.020  1.519
 TAO  C48  H48   single  0.970  0.020  1.090
 TAO  C42  C36   single  1.519  0.020  1.519
 TAO  C42  H421  single  0.970  0.020  1.090
 TAO  C42  H422  single  0.970  0.020  1.090
 TAO  C36  O43   single  1.401  0.020  1.401
 TAO  C36  O30   single  1.401  0.020  1.401
 TAO  C36  H36   single  0.970  0.020  1.090
 TAO  O43  C49   single  1.419  0.020  1.419
 TAO  C49  C52   single  1.515  0.020  1.515
 TAO  C49  C51   single  1.531  0.020  1.531
 TAO  C49  H49   single  0.970  0.020  1.090
 TAO  C52  H521  single  0.970  0.020  1.090
 TAO  C52  H522  single  0.970  0.020  1.090
 TAO  C52  H523  single  0.970  0.020  1.090
 TAO  C51  O54   single  1.425  0.020  1.425
 TAO  C51  H51   single  0.970  0.020  1.090
 TAO  O54  C55   single  1.334  0.020  1.334
 TAO  C55  O57   double  1.204  0.020  1.204
 TAO  C55  C56   single  1.499  0.020  1.499
 TAO  C56  H561  single  0.970  0.020  1.090
 TAO  C56  H562  single  0.970  0.020  1.090
 TAO  C56  H563  single  0.970  0.020  1.090
 TAO  O30  C26   single  1.412  0.020  1.412
 TAO  C26  C31   single  1.556  0.020  1.556
 TAO  C26  C19   single  1.542  0.020  1.542
 TAO  C26  H26   single  0.970  0.020  1.090
 TAO  C31  C27   single  1.515  0.020  1.515
 TAO  C31  C37   single  1.536  0.020  1.536
 TAO  C31  H31   single  0.970  0.020  1.090
 TAO  C27  O32   double  1.206  0.020  1.206
 TAO  C27  O23   single  1.326  0.020  1.326
 TAO  O23  C17   single  1.438  0.020  1.438
 TAO  C17  C22   single  1.519  0.020  1.519
 TAO  C17  C12   single  1.528  0.020  1.528
 TAO  C17  H17   single  0.970  0.020  1.090
 TAO  C22  H221  single  0.970  0.020  1.090
 TAO  C22  H222  single  0.970  0.020  1.090
 TAO  C22  H223  single  0.970  0.020  1.090
 TAO  C12  C16   single  1.530  0.020  1.530
 TAO  C12  C9    single  1.539  0.020  1.539
 TAO  C12  H12   single  0.970  0.020  1.090
 TAO  C16  H161  single  0.970  0.020  1.090
 TAO  C16  H162  single  0.970  0.020  1.090
 TAO  C16  H163  single  0.970  0.020  1.090
 TAO  C9   O11   single  1.440  0.020  1.440
 TAO  C9   C4    single  1.531  0.020  1.531
 TAO  C9   H9    single  0.970  0.020  1.090
 TAO  O11  C15   single  1.332  0.020  1.332
 TAO  C15  O21   double  1.205  0.020  1.205
 TAO  C15  C20   single  1.499  0.020  1.499
 TAO  C20  H201  single  0.970  0.020  1.090
 TAO  C20  H202  single  0.970  0.020  1.090
 TAO  C20  H203  single  0.970  0.020  1.090
 TAO  C4   C2    single  1.522  0.020  1.522
 TAO  C4   C8    single  1.535  0.020  1.535
 TAO  C4   H4    single  0.970  0.020  1.090
 TAO  C2   O1    double  1.206  0.020  1.206
 TAO  C2   C3    single  1.519  0.020  1.519
 TAO  C3   O6    single  1.414  0.020  1.414
 TAO  C3   C5    single  1.474  0.020  1.474
 TAO  C3   C7    single  1.517  0.020  1.517
 TAO  O6   C5    single  1.406  0.020  1.406
 TAO  C5   H51A  single  0.970  0.020  1.090
 TAO  C5   H52   single  0.970  0.020  1.090
 TAO  C7   C10   single  1.544  0.020  1.544
 TAO  C7   H71   single  0.970  0.020  1.090
 TAO  C7   H72   single  0.970  0.020  1.090
 TAO  C10  C13   single  1.526  0.020  1.526
 TAO  C10  C14   single  1.533  0.020  1.533
 TAO  C10  H10   single  0.970  0.020  1.090
 TAO  C13  H131  single  0.970  0.020  1.090
 TAO  C13  H132  single  0.970  0.020  1.090
 TAO  C13  H133  single  0.970  0.020  1.090
 TAO  C14  O18   single  1.422  0.020  1.422
 TAO  C14  C19   single  1.552  0.020  1.552
 TAO  C14  H14   single  0.970  0.020  1.090
 TAO  O18  C24   single  1.380  0.020  1.380
 TAO  C24  O29   single  1.397  0.020  1.397
 TAO  C24  C28   single  1.525  0.020  1.525
 TAO  C24  H24   single  0.970  0.020  1.090
 TAO  O29  C35   single  1.420  0.020  1.420
 TAO  C35  C41   single  1.512  0.020  1.512
 TAO  C35  C40   single  1.522  0.020  1.522
 TAO  C35  H35   single  0.970  0.020  1.090
 TAO  C41  H411  single  0.970  0.020  1.090
 TAO  C41  H412  single  0.970  0.020  1.090
 TAO  C41  H413  single  0.970  0.020  1.090
 TAO  C40  C34   single  1.533  0.020  1.533
 TAO  C40  H401  single  0.970  0.020  1.090
 TAO  C40  H402  single  0.970  0.020  1.090
 TAO  C34  N39   single  1.451  0.020  1.451
 TAO  C34  C28   single  1.531  0.020  1.531
 TAO  C34  H34   single  0.970  0.020  1.090
 TAO  N39  C46   single  1.447  0.020  1.447
 TAO  N39  C47   single  1.446  0.020  1.446
 TAO  C46  H461  single  0.970  0.020  1.090
 TAO  C46  H462  single  0.970  0.020  1.090
 TAO  C46  H463  single  0.970  0.020  1.090
 TAO  C47  H471  single  0.970  0.020  1.090
 TAO  C47  H472  single  0.970  0.020  1.090
 TAO  C47  H473  single  0.970  0.020  1.090
 TAO  C28  O33   single  1.422  0.020  1.422
 TAO  C28  H28   single  0.970  0.020  1.090
 TAO  O33  C38   single  1.329  0.020  1.329
 TAO  C38  O45   double  1.205  0.020  1.205
 TAO  C38  C44   single  1.500  0.020  1.500
 TAO  C44  H441  single  0.970  0.020  1.090
 TAO  C44  H442  single  0.970  0.020  1.090
 TAO  C44  H443  single  0.970  0.020  1.090
 TAO  C19  C25   single  1.524  0.020  1.524
 TAO  C19  H19   single  0.970  0.020  1.090
 TAO  C25  H251  single  0.970  0.020  1.090
 TAO  C25  H252  single  0.970  0.020  1.090
 TAO  C25  H253  single  0.970  0.020  1.090
 TAO  C8   H81   single  0.970  0.020  1.090
 TAO  C8   H82   single  0.970  0.020  1.090
 TAO  C8   H83   single  0.970  0.020  1.090
 TAO  C37  H371  single  0.970  0.020  1.090
 TAO  C37  H372  single  0.970  0.020  1.090
 TAO  C37  H373  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
 TAO  H533  C53  H532  107.94  3.000
 TAO  H533  C53  H531  108.46  3.000
 TAO  H532  C53  H531  108.10  3.000
 TAO  H533  C53  O50   111.73  3.000
 TAO  H532  C53  O50   112.84  3.000
 TAO  H531  C53  O50   107.64  3.000
 TAO  C48   O50  C53   114.16  3.000
 TAO  H48   C48  C51   108.59  3.000
 TAO  H48   C48  C42   109.38  3.000
 TAO  C51   C48  C42   108.28  3.000
 TAO  H48   C48  O50   109.81  3.000
 TAO  C51   C48  O50   107.94  3.000
 TAO  C42   C48  O50   112.74  3.000
 TAO  H422  C42  H421  107.19  3.000
 TAO  H422  C42  C36   108.56  3.000
 TAO  H421  C42  C36   109.29  3.000
 TAO  H422  C42  C48   109.27  3.000
 TAO  H421  C42  C48   111.32  3.000
 TAO  C36   C42  C48   111.10  3.000
 TAO  H36   C36  O30   110.63  3.000
 TAO  H36   C36  O43   104.01  3.000
 TAO  O30   C36  O43   112.21  3.000
 TAO  H36   C36  C42   110.18  3.000
 TAO  O30   C36  C42   108.10  3.000
 TAO  O43   C36  C42   111.70  3.000
 TAO  C49   O43  C36   116.85  3.000
 TAO  H49   C49  C51   108.32  3.000
 TAO  H49   C49  C52   108.76  3.000
 TAO  C51   C49  C52   112.72  3.000
 TAO  H49   C49  O43   110.20  3.000
 TAO  C51   C49  O43   109.91  3.000
 TAO  C52   C49  O43   106.92  3.000
 TAO  H523  C52  H522  108.33  3.000
 TAO  H523  C52  H521  107.36  3.000
 TAO  H522  C52  H521  108.68  3.000
 TAO  H523  C52  C49   110.90  3.000
 TAO  H522  C52  C49   111.31  3.000
 TAO  H521  C52  C49   110.15  3.000
 TAO  H51   C51  O54   110.66  3.000
 TAO  H51   C51  C49   109.62  3.000
 TAO  O54   C51  C49   107.16  3.000
 TAO  H51   C51  C48   109.83  3.000
 TAO  O54   C51  C48   108.88  3.000
 TAO  C49   C51  C48   110.65  3.000
 TAO  C55   O54  C51   120.37  3.000
 TAO  C56   C55  O57   125.12  3.000
 TAO  C56   C55  O54   110.67  3.000
 TAO  O57   C55  O54   124.21  3.000
 TAO  H563  C56  H562  107.16  3.000
 TAO  H563  C56  H561  109.14  3.000
 TAO  H562  C56  H561  109.07  3.000
 TAO  H563  C56  C55   110.51  3.000
 TAO  H562  C56  C55   110.36  3.000
 TAO  H561  C56  C55   110.52  3.000
 TAO  C26   O30  C36   115.10  3.000
 TAO  H26   C26  C19   107.83  3.000
 TAO  H26   C26  C31   109.06  3.000
 TAO  C19   C26  C31   109.72  3.000
 TAO  H26   C26  O30   108.32  3.000
 TAO  C19   C26  O30   109.86  3.000
 TAO  C31   C26  O30   111.95  3.000
 TAO  H31   C31  C37   105.44  3.000
 TAO  H31   C31  C27   106.81  3.000
 TAO  C37   C31  C27   108.29  3.000
 TAO  H31   C31  C26   108.47  3.000
 TAO  C37   C31  C26   114.97  3.000
 TAO  C27   C31  C26   112.34  3.000
 TAO  O23   C27  O32   124.14  3.000
 TAO  O23   C27  C31   110.34  3.000
 TAO  O32   C27  C31   125.51  3.000
 TAO  C17   O23  C27   120.64  3.000
 TAO  H17   C17  C12   109.37  3.000
 TAO  H17   C17  C22   108.92  3.000
 TAO  C12   C17  C22   112.35  3.000
 TAO  H17   C17  O23   108.70  3.000
 TAO  C12   C17  O23   106.78  3.000
 TAO  C22   C17  O23   110.65  3.000
 TAO  H223  C22  H222  107.96  3.000
 TAO  H223  C22  H221  108.37  3.000
 TAO  H222  C22  H221  107.53  3.000
 TAO  H223  C22  C17   111.76  3.000
 TAO  H222  C22  C17   109.67  3.000
 TAO  H221  C22  C17   111.40  3.000
 TAO  H12   C12  C9    103.45  3.000
 TAO  H12   C12  C16   105.48  3.000
 TAO  C9    C12  C16   113.01  3.000
 TAO  H12   C12  C17   104.59  3.000
 TAO  C9    C12  C17   115.37  3.000
 TAO  C16   C12  C17   113.46  3.000
 TAO  H163  C16  H162  107.78  3.000
 TAO  H163  C16  H161  107.41  3.000
 TAO  H162  C16  H161  107.09  3.000
 TAO  H163  C16  C12   113.49  3.000
 TAO  H162  C16  C12   110.59  3.000
 TAO  H161  C16  C12   110.23  3.000
 TAO  H9    C9   C4    107.69  3.000
 TAO  H9    C9   O11   109.13  3.000
 TAO  C4    C9   O11   103.97  3.000
 TAO  H9    C9   C12   106.26  3.000
 TAO  C4    C9   C12   121.01  3.000
 TAO  O11   C9   C12   108.42  3.000
 TAO  C15   O11  C9    119.53  3.000
 TAO  C20   C15  O21   124.89  3.000
 TAO  C20   C15  O11   111.30  3.000
 TAO  O21   C15  O11   123.81  3.000
 TAO  H203  C20  H202  107.27  3.000
 TAO  H203  C20  H201  109.56  3.000
 TAO  H202  C20  H201  108.58  3.000
 TAO  H203  C20  C15   111.26  3.000
 TAO  H202  C20  C15   109.69  3.000
 TAO  H201  C20  C15   110.39  3.000
 TAO  H4    C4   C8    108.55  3.000
 TAO  H4    C4   C2    109.07  3.000
 TAO  C8    C4   C2    105.87  3.000
 TAO  H4    C4   C9    109.99  3.000
 TAO  C8    C4   C9    114.32  3.000
 TAO  C2    C4   C9    108.88  3.000
 TAO  C3    C2   O1    119.42  3.000
 TAO  C3    C2   C4    118.67  3.000
 TAO  O1    C2   C4    121.75  3.000
 TAO  C7    C3   C5    122.18  3.000
 TAO  C7    C3   O6    116.11  3.000
 TAO  C5    C3   O6     58.22  3.000
 TAO  C7    C3   C2    118.87  3.000
 TAO  C5    C3   C2    114.82  3.000
 TAO  O6    C3   C2    111.06  3.000
 TAO  C5    O6   C3     63.00  3.000
 TAO  H52   C5   H51A  114.66  3.000
 TAO  H52   C5   O6    116.30  3.000
 TAO  H51A  C5   O6    116.33  3.000
 TAO  H52   C5   C3    119.67  3.000
 TAO  H51A  C5   C3    119.43  3.000
 TAO  O6    C5   C3     58.78  3.000
 TAO  H72   C7   H71   105.40  3.000
 TAO  H72   C7   C10   109.07  3.000
 TAO  H71   C7   C10   110.37  3.000
 TAO  H72   C7   C3    107.27  3.000
 TAO  H71   C7   C3    108.35  3.000
 TAO  C10   C7   C3    115.84  3.000
 TAO  H10   C10  C14   105.05  3.000
 TAO  H10   C10  C13   107.25  3.000
 TAO  C14   C10  C13   113.11  3.000
 TAO  H10   C10  C7    109.24  3.000
 TAO  C14   C10  C7    110.14  3.000
 TAO  C13   C10  C7    111.73  3.000
 TAO  H133  C13  H132  108.34  3.000
 TAO  H133  C13  H131  106.56  3.000
 TAO  H132  C13  H131  107.53  3.000
 TAO  H133  C13  C10   111.49  3.000
 TAO  H132  C13  C10   111.37  3.000
 TAO  H131  C13  C10   111.34  3.000
 TAO  H14   C14  C19   109.30  3.000
 TAO  H14   C14  O18   108.00  3.000
 TAO  C19   C14  O18   112.01  3.000
 TAO  H14   C14  C10   104.92  3.000
 TAO  C19   C14  C10   114.20  3.000
 TAO  O18   C14  C10   108.01  3.000
 TAO  C24   O18  C14   116.23  3.000
 TAO  H24   C24  C28   108.54  3.000
 TAO  H24   C24  O29   109.21  3.000
 TAO  C28   C24  O29   109.59  3.000
 TAO  H24   C24  O18   111.81  3.000
 TAO  C28   C24  O18   109.28  3.000
 TAO  O29   C24  O18   108.39  3.000
 TAO  C35   O29  C24   113.19  3.000
 TAO  H35   C35  C40   109.09  3.000
 TAO  H35   C35  C41   108.79  3.000
 TAO  C40   C35  C41   113.30  3.000
 TAO  H35   C35  O29   109.07  3.000
 TAO  C40   C35  O29   109.06  3.000
 TAO  C41   C35  O29   107.47  3.000
 TAO  H413  C41  H412  108.07  3.000
 TAO  H413  C41  H411  108.17  3.000
 TAO  H412  C41  H411  108.10  3.000
 TAO  H413  C41  C35   111.29  3.000
 TAO  H412  C41  C35   110.30  3.000
 TAO  H411  C41  C35   110.79  3.000
 TAO  H402  C40  H401  107.15  3.000
 TAO  H402  C40  C34   109.68  3.000
 TAO  H401  C40  C34   110.65  3.000
 TAO  H402  C40  C35   109.61  3.000
 TAO  H401  C40  C35   108.83  3.000
 TAO  C34   C40  C35   110.85  3.000
 TAO  H34   C34  C28   105.92  3.000
 TAO  H34   C34  N39   106.01  3.000
 TAO  C28   C34  N39   111.09  3.000
 TAO  H34   C34  C40   107.28  3.000
 TAO  C28   C34  C40   109.78  3.000
 TAO  N39   C34  C40   116.13  3.000
 TAO  C47   N39  C46   111.49  3.000
 TAO  C47   N39  C34   112.93  3.000
 TAO  C46   N39  C34   115.31  3.000
 TAO  H463  C46  H462  107.89  3.000
 TAO  H463  C46  H461  107.16  3.000
 TAO  H462  C46  H461  107.02  3.000
 TAO  H463  C46  N39   114.20  3.000
 TAO  H462  C46  N39   111.17  3.000
 TAO  H461  C46  N39   109.08  3.000
 TAO  H473  C47  H472  107.82  3.000
 TAO  H473  C47  H471  107.61  3.000
 TAO  H472  C47  H471  107.24  3.000
 TAO  H473  C47  N39   110.21  3.000
 TAO  H472  C47  N39   114.21  3.000
 TAO  H471  C47  N39   109.51  3.000
 TAO  H28   C28  O33   111.00  3.000
 TAO  H28   C28  C34   111.67  3.000
 TAO  O33   C28  C34   108.28  3.000
 TAO  H28   C28  C24   108.89  3.000
 TAO  O33   C28  C24   107.51  3.000
 TAO  C34   C28  C24   109.38  3.000
 TAO  C38   O33  C28   120.37  3.000
 TAO  C44   C38  O45   124.61  3.000
 TAO  C44   C38  O33   111.04  3.000
 TAO  O45   C38  O33   124.35  3.000
 TAO  H443  C44  H442  107.29  3.000
 TAO  H443  C44  H441  109.54  3.000
 TAO  H442  C44  H441  108.36  3.000
 TAO  H443  C44  C38   111.78  3.000
 TAO  H442  C44  C38   109.29  3.000
 TAO  H441  C44  C38   110.47  3.000
 TAO  H19   C19  C25   107.65  3.000
 TAO  H19   C19  C14   107.33  3.000
 TAO  C25   C19  C14   112.69  3.000
 TAO  H19   C19  C26   107.25  3.000
 TAO  C25   C19  C26   112.37  3.000
 TAO  C14   C19  C26   109.27  3.000
 TAO  H253  C25  H252  107.19  3.000
 TAO  H253  C25  H251  108.03  3.000
 TAO  H252  C25  H251  107.49  3.000
 TAO  H253  C25  C19   111.75  3.000
 TAO  H252  C25  C19   111.73  3.000
 TAO  H251  C25  C19   110.46  3.000
 TAO  H83   C8   H82   108.46  3.000
 TAO  H83   C8   H81   107.41  3.000
 TAO  H82   C8   H81   107.02  3.000
 TAO  H83   C8   C4    111.28  3.000
 TAO  H82   C8   C4    111.57  3.000
 TAO  H81   C8   C4    110.90  3.000
 TAO  H373  C37  H372  108.33  3.000
 TAO  H373  C37  H371  107.78  3.000
 TAO  H372  C37  H371  107.76  3.000
 TAO  H373  C37  C31   112.62  3.000
 TAO  H372  C37  C31   110.41  3.000
 TAO  H371  C37  C31   109.78  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
 TAO  Var_01  O6    C3   C2   C4   -177.22  30.0  1
 TAO  Var_02  C10   C7   C3   C2     90.36  30.0  1
 TAO  Var_03  O57   C55  O54  C51    -4.19  30.0  3
 TAO  Var_04  O21   C15  O11  C9      2.31  30.0  3
 TAO  Var_05  O45   C38  O33  C28    -5.68  30.0  3
 TAO  Var_06  H531  C53  O50  C48   174.63  30.0  3
 TAO  Var_07  H461  C46  N39  C34  -170.04  30.0  3
 TAO  Var_08  H471  C47  N39  C34   173.37  30.0  3
 TAO  Var_09  H561  C56  C55  O54   178.27  30.0  3
 TAO  Var_10  H201  C20  C15  O11   170.81  30.0  3
 TAO  Var_11  H441  C44  C38  O33   164.23  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
 TAO  chir_01  C48  O50  C42  C51  negativ
 TAO  chir_02  C36  O30  O43  C42  positiv
 TAO  chir_03  C49  O43  C51  C52  positiv
 TAO  chir_04  C51  O54  C48  C49  positiv
 TAO  chir_05  C26  O30  C31  C19  positiv
 TAO  chir_06  C31  C26  C27  C37  positiv
 TAO  chir_07  C17  O23  C12  C22  negativ
 TAO  chir_08  C12  C17  C16  C9   positiv
 TAO  chir_09  C9   O11  C12  C4   positiv
 TAO  chir_10  C4   C9   C2   C8   positiv
 TAO  chir_12  C10  C7   C13  C14  negativ
 TAO  chir_13  C14  O18  C10  C19  negativ
 TAO  chir_14  C24  O18  O29  C28  positiv
 TAO  chir_15  C35  O29  C40  C41  negativ
 TAO  chir_16  C34  N39  C28  C40  positiv
 TAO  chir_17  C28  O33  C24  C34  negativ
 TAO  chir_18  C19  C26  C14  C25  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
 TAO  plan-1  C4   0.020
 TAO  plan-1  C2   0.020
 TAO  plan-1  O1   0.020
 TAO  plan-1  C3   0.020
 TAO  plan-2  O54  0.020
 TAO  plan-2  C55  0.020
 TAO  plan-2  O57  0.020
 TAO  plan-2  C56  0.020
 TAO  plan-3  C31  0.020
 TAO  plan-3  C27  0.020
 TAO  plan-3  O32  0.020
 TAO  plan-3  O23  0.020
 TAO  plan-4  O11  0.020
 TAO  plan-4  C15  0.020
 TAO  plan-4  O21  0.020
 TAO  plan-4  C20  0.020
 TAO  plan-5  O33  0.020
 TAO  plan-5  C38  0.020
 TAO  plan-5  O45  0.020
 TAO  plan-5  C44  0.020

