# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 16:04:45 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: (1R,3S,5E,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-5,7,13,15,17,19-hexaene-24-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(O)=O)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O
#
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
 XBK  XBK  '(1R,3S,5E,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-5,7,13,15,17,19-hexaene-24-carboxylic acid'  ligand  92  46  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XBK
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
 XBK  N     N  NH2    0  -0.789    7.0290  -4.1078  -0.5526
 XBK  C1    C  CH1    0   0.076    3.4186   3.6366   0.2052
 XBK  O1    O  OH1    0  -0.676    4.3691   4.0852  -0.7418
 XBK  C2    C  CH1    0  -0.394    3.6959   2.1706   0.4924
 XBK  C3    C  C      0   0.421    5.1129   1.9754   1.0688
 XBK  O3    O  O      0  -0.609    5.3705   2.6011   2.1176
 XBK  C4    C  CH1    0   0.047    2.6344   1.6884   1.4819
 XBK  O4    O  O2     0  -0.522    2.8235  -1.9304   0.5789
 XBK  C5    C  CH2    0  -0.538    2.7262   0.1980   1.8074
 XBK  O5    O  OH1    0  -0.674    4.2037  -4.2466  -0.1801
 XBK  C6    C  CH1    0   0.043    2.1239  -0.7032   0.7076
 XBK  O6    O  OH1    0  -0.669    7.0206  -2.4315  -2.8401
 XBK  C7    C  CH1    0   0.274    4.0075  -1.8293  -0.1332
 XBK  O7    O  O2     0  -0.501    3.6931  -1.7583  -1.5000
 XBK  C8    C  CH1    0  -0.021    4.8691  -3.0503   0.1481
 XBK  O8    O  O2     0  -0.477   -8.0890  -0.6944  -0.0387
 XBK  C9    C  CH1    0  -0.145    6.1526  -2.9600  -0.6884
 XBK  C10   C  CH1    0   0.062    5.8181  -2.7007  -2.1587
 XBK  O10   O  OH1    0  -0.660   -0.7063   5.3457  -0.4801
 XBK  C11   C  CH1    0   0.011    4.8456  -1.5168  -2.2851
 XBK  O11   O  OH1    0  -0.673    0.8352   4.0093   1.7371
 XBK  C12   C  CH3    0  -0.699    4.3942  -1.2747  -3.7106
 XBK  O12   O  O2     0  -0.521    1.3259   1.8983   0.9689
 XBK  C13   C  C1     0  -0.267    0.6887  -0.9732   1.0134
 XBK  C14   C  C1     0  -0.235   -0.0204  -2.0966   0.8576
 XBK  C15   C  C1     0  -0.254   -1.4202  -2.0873   1.2256
 XBK  C16   C  C1     0  -0.255   -2.3570  -3.0133   0.9530
 XBK  C17   C  C1     0  -0.255   -3.7325  -2.7831   1.3218
 XBK  C18   C  C1     0  -0.254   -4.8029  -3.4724   0.8894
 XBK  C19   C  C1     0  -0.226   -6.1528  -3.0614   1.2056
 XBK  C20   C  C1     0  -0.229   -7.2414  -3.4918   0.5609
 XBK  C21   C  CH2    0  -0.498   -8.6059  -2.9206   0.7575
 XBK  C22   C  CH1    0   0.014   -8.9375  -1.8327  -0.2695
 XBK  C23   C  CH3    0  -0.670  -10.3671  -1.3468  -0.1355
 XBK  C24   C  C      0   0.599   -6.9872  -0.5044  -0.7612
 XBK  C25   C  C1     0  -0.425   -6.3301   0.7586  -0.3841
 XBK  C26   C  C1     0  -0.173   -5.0950   1.0575  -0.8119
 XBK  C27   C  C1     0  -0.244   -4.4442   2.3329  -0.6025
 XBK  C28   C  C1     0  -0.204   -3.2115   2.5903  -1.0589
 XBK  C29   C  CH2    0  -0.535   -2.5596   3.9327  -1.0713
 XBK  C30   C  CH1    0   0.092   -1.3757   4.1611  -0.1090
 XBK  C31   C  CH2    0  -0.568   -0.4012   2.9937  -0.1261
 XBK  C32   C  CT     0   0.543    0.9436   3.2006   0.5997
 XBK  C33   C  CH2    0  -0.503    1.9994   3.8206  -0.3164
 XBK  HN    H  HNH2   0   0.346    7.3679  -4.1603   0.4005
 XBK  HNA   H  HNH2   0   0.338    6.4995  -4.9583  -0.7032
 XBK  HO1   H  HOH1   0   0.445    4.2341   5.0286  -0.8775
 XBK  H2    H  HCH1   0   0.214    3.6045   1.5982  -0.4400
 XBK  H4    H  HCH1   0   0.215    2.7693   2.2495   2.4147
 XBK  H5    H  HCH2   0   0.266    3.7754  -0.0554   1.9703
 XBK  H5A   H  HCH2   0   0.251    2.2244  -0.0048   2.7573
 XBK  HO5   H  HOH1   0   0.452    3.4228  -4.3249   0.3768
 XBK  H6    H  HCH1   0   0.243    2.1658  -0.1644  -0.2495
 XBK  HO6   H  HOH1   0   0.451    6.8701  -2.5424  -3.7828
 XBK  H7    H  HCH1   0   0.210    4.5726  -0.9259   0.1568
 XBK  H8    H  HCH1   0   0.221    5.1532  -3.0327   1.2116
 XBK  H9    H  HCH1   0   0.238    6.6993  -2.0832  -0.3201
 XBK  H10   H  HCH1   0   0.203    5.3236  -3.5926  -2.5722
 XBK  HO10  H  HOH1   0   0.451   -1.3099   6.0854  -0.3581
 XBK  H11   H  HCH1   0   0.210    5.3574  -0.6140  -1.9133
 XBK  H12   H  HCH3   0   0.245    3.6762  -0.4554  -3.7527
 XBK  H12A  H  HCH3   0   0.230    5.2356  -0.9931  -4.3436
 XBK  H12B  H  HCH3   0   0.228    3.9264  -2.1631  -4.1393
 XBK  H13   H  H      0   0.261    0.1673  -0.1104   1.4109
 XBK  H14   H  H      0   0.248    0.4121  -3.0012   0.4433
 XBK  H15   H  H      0   0.240   -1.7510  -1.1920   1.7482
 XBK  H16   H  H      0   0.246   -2.1035  -3.9170   0.4058
 XBK  H17   H  H      0   0.239   -3.9101  -1.9214   1.9612
 XBK  H18   H  H      0   0.244   -4.6726  -4.3168   0.2176
 XBK  H19   H  H      0   0.238   -6.2605  -2.2907   1.9658
 XBK  H20   H  H      0   0.239   -7.1323  -4.2383  -0.2210
 XBK  H21   H  HCH2   0   0.248   -9.3630  -3.7030   0.6596
 XBK  H21A  H  HCH2   0   0.245   -8.7121  -2.4970   1.7607
 XBK  H22   H  HCH1   0   0.245   -8.7700  -2.2134  -1.2793
 XBK  H23   H  HCH3   0   0.244  -10.5847  -0.5538  -0.8509
 XBK  H23A  H  HCH3   0   0.237  -11.0544  -2.1695  -0.3317
 XBK  H23B  H  HCH3   0   0.232  -10.5681  -0.9731   0.8698
 XBK  H25   H  H      0   0.271   -6.8885   1.4568   0.2292
 XBK  H26   H  H      0   0.265   -4.5477   0.3232  -1.3958
 XBK  H27   H  H      0   0.254   -5.0188   3.1190  -0.1207
 XBK  H28   H  H      0   0.261   -2.6600   1.7795  -1.5283
 XBK  H29   H  HCH2   0   0.248   -2.1761   4.0959  -2.0842
 XBK  H29A  H  HCH2   0   0.251   -3.3082   4.7079  -0.8847
 XBK  H30   H  HCH1   0   0.200   -1.7838   4.2547   0.9067
 XBK  H31   H  HCH2   0   0.256   -0.9145   2.1467   0.3395
 XBK  H31A  H  HCH2   0   0.242   -0.1963   2.6904  -1.1575
 XBK  H33   H  HCH2   0   0.251    1.7769   4.8792  -0.4631
 XBK  H33A  H  HCH2   0   0.228    1.9275   3.3404  -1.2961
 XBK  HO11  H  HOH1   0   0.446    0.1810   3.6241   2.3320
 XBK  O9    O  O      0  -0.456   -6.6039  -1.2491  -1.6326
 XBK  O2    O  OC    -1  -0.590    5.8804   1.2025   0.4602
 XBK  H1    H  HCH1   0   0.192    3.5332   4.1908   1.1459

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
 XBK  N    C9    single  1.451  0.020  1.451
 XBK  C1   O1    single  1.415  0.020  1.415
 XBK  C1   C2    single  1.519  0.020  1.519
 XBK  C1   C33   single  1.523  0.020  1.523
 XBK  C2   C3    single  1.542  0.020  1.542
 XBK  C2   C4    single  1.529  0.020  1.529
 XBK  O2   C3    deloc   1.248  0.020  1.248
 XBK  C3   O3    deloc   1.248  0.020  1.248
 XBK  C4   C5    single  1.528  0.020  1.528
 XBK  C4   O12   single  1.421  0.020  1.421
 XBK  O4   C6    single  1.418  0.020  1.418
 XBK  O4   C7    single  1.385  0.020  1.385
 XBK  C5   C6    single  1.544  0.020  1.544
 XBK  O5   C8    single  1.408  0.020  1.408
 XBK  C6   C13   single  1.492  0.020  1.492
 XBK  O6   C10   single  1.408  0.020  1.408
 XBK  C7   O7    single  1.404  0.020  1.404
 XBK  C7   C8    single  1.521  0.020  1.521
 XBK  O7   C11   single  1.415  0.020  1.415
 XBK  C8   C9    single  1.535  0.020  1.535
 XBK  O8   C22   single  1.438  0.020  1.438
 XBK  O8   C24   single  1.331  0.020  1.331
 XBK  C9   C10   single  1.530  0.020  1.530
 XBK  O9   C24   double  1.209  0.020  1.209
 XBK  C10  C11   single  1.537  0.020  1.537
 XBK  O10  C30   single  1.410  0.020  1.410
 XBK  C11  C12   single  1.515  0.020  1.515
 XBK  O11  C32   single  1.400  0.020  1.400
 XBK  O12  C32   single  1.407  0.020  1.407
 XBK  C13  C14   double  1.338  0.020  1.338
 XBK  C14  C15   single  1.447  0.020  1.447
 XBK  C15  C16   double  1.345  0.020  1.345
 XBK  C16  C17   single  1.443  0.020  1.443
 XBK  C17  C18   double  1.344  0.020  1.344
 XBK  C18  C19   single  1.446  0.020  1.446
 XBK  C19  C20   double  1.336  0.020  1.336
 XBK  C20  C21   single  1.492  0.020  1.492
 XBK  C21  C22   single  1.532  0.020  1.532
 XBK  C22  C23   single  1.516  0.020  1.516
 XBK  C24  C25   single  1.473  0.020  1.473
 XBK  C25  C26   double  1.341  0.020  1.341
 XBK  C26  C27   single  1.447  0.020  1.447
 XBK  C27  C28   double  1.339  0.020  1.339
 XBK  C28  C29   single  1.492  0.020  1.492
 XBK  C29  C30   single  1.543  0.020  1.543
 XBK  C30  C31   single  1.521  0.020  1.521
 XBK  C31  C32   single  1.542  0.020  1.542
 XBK  C32  C33   single  1.529  0.020  1.529
 XBK  N    HN    single  0.890  0.020  1.040
 XBK  N    HNA   single  0.890  0.020  1.040
 XBK  C1   H1    single  0.970  0.020  1.090
 XBK  O1   HO1   single  0.850  0.020  0.980
 XBK  C2   H2    single  0.970  0.020  1.090
 XBK  C4   H4    single  0.970  0.020  1.090
 XBK  C5   H5    single  0.970  0.020  1.090
 XBK  C5   H5A   single  0.970  0.020  1.090
 XBK  O5   HO5   single  0.850  0.020  0.980
 XBK  C6   H6    single  0.970  0.020  1.090
 XBK  O6   HO6   single  0.850  0.020  0.980
 XBK  C7   H7    single  0.970  0.020  1.090
 XBK  C8   H8    single  0.970  0.020  1.090
 XBK  C9   H9    single  0.970  0.020  1.090
 XBK  C10  H10   single  0.970  0.020  1.090
 XBK  O10  HO10  single  0.850  0.020  0.980
 XBK  C11  H11   single  0.970  0.020  1.090
 XBK  C12  H12   single  0.970  0.020  1.090
 XBK  C12  H12A  single  0.970  0.020  1.090
 XBK  C12  H12B  single  0.970  0.020  1.090
 XBK  C13  H13   single  0.930  0.020  1.080
 XBK  C14  H14   single  0.930  0.020  1.080
 XBK  C15  H15   single  0.930  0.020  1.080
 XBK  C16  H16   single  0.930  0.020  1.080
 XBK  C17  H17   single  0.930  0.020  1.080
 XBK  C18  H18   single  0.930  0.020  1.080
 XBK  C19  H19   single  0.930  0.020  1.080
 XBK  C20  H20   single  0.930  0.020  1.080
 XBK  C21  H21   single  0.970  0.020  1.090
 XBK  C21  H21A  single  0.970  0.020  1.090
 XBK  C22  H22   single  0.970  0.020  1.090
 XBK  C23  H23   single  0.970  0.020  1.090
 XBK  C23  H23A  single  0.970  0.020  1.090
 XBK  C23  H23B  single  0.970  0.020  1.090
 XBK  C25  H25   single  0.930  0.020  1.080
 XBK  C26  H26   single  0.930  0.020  1.080
 XBK  C27  H27   single  0.930  0.020  1.080
 XBK  C28  H28   single  0.930  0.020  1.080
 XBK  C29  H29   single  0.970  0.020  1.090
 XBK  C29  H29A  single  0.970  0.020  1.090
 XBK  C30  H30   single  0.970  0.020  1.090
 XBK  C31  H31   single  0.970  0.020  1.090
 XBK  C31  H31A  single  0.970  0.020  1.090
 XBK  C33  H33   single  0.970  0.020  1.090
 XBK  C33  H33A  single  0.970  0.020  1.090
 XBK  O11  HO11  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
 XBK  HNA   N    HN    105.74  3.000
 XBK  HNA   N    C9    109.54  3.000
 XBK  HN    N    C9    109.35  3.000
 XBK  H1    C1   C33   109.25  3.000
 XBK  H1    C1   C2    107.82  3.000
 XBK  C33   C1   C2    110.57  3.000
 XBK  H1    C1   O1    110.08  3.000
 XBK  C33   C1   O1    111.00  3.000
 XBK  C2    C1   O1    108.05  3.000
 XBK  HO1   O1   C1    108.12  3.000
 XBK  H2    C2   C4    109.11  3.000
 XBK  H2    C2   C3    109.14  3.000
 XBK  C4    C2   C3    110.86  3.000
 XBK  H2    C2   C1    109.10  3.000
 XBK  C4    C2   C1    107.45  3.000
 XBK  C3    C2   C1    111.13  3.000
 XBK  O3    C3   O2    126.40  3.000
 XBK  O3    C3   C2    116.12  3.000
 XBK  O2    C3   C2    117.47  3.000
 XBK  H4    C4   O12   110.16  3.000
 XBK  H4    C4   C5    108.08  3.000
 XBK  O12   C4   C5    106.04  3.000
 XBK  H4    C4   C2    107.68  3.000
 XBK  O12   C4   C2    111.04  3.000
 XBK  C5    C4   C2    113.80  3.000
 XBK  C7    O4   C6    113.89  3.000
 XBK  H5A   C5   H5    105.57  3.000
 XBK  H5A   C5   C6    109.36  3.000
 XBK  H5    C5   C6    110.22  3.000
 XBK  H5A   C5   C4    109.78  3.000
 XBK  H5    C5   C4    108.42  3.000
 XBK  C6    C5   C4    113.21  3.000
 XBK  HO5   O5   C8    108.53  3.000
 XBK  H6    C6   C13   107.68  3.000
 XBK  H6    C6   C5    108.62  3.000
 XBK  C13   C6   C5    109.56  3.000
 XBK  H6    C6   O4    109.05  3.000
 XBK  C13   C6   O4    109.66  3.000
 XBK  C5    C6   O4    112.16  3.000
 XBK  HO6   O6   C10   108.59  3.000
 XBK  H7    C7   C8    108.56  3.000
 XBK  H7    C7   O7    109.19  3.000
 XBK  C8    C7   O7    110.33  3.000
 XBK  H7    C7   O4    111.23  3.000
 XBK  C8    C7   O4    109.31  3.000
 XBK  O7    C7   O4    108.22  3.000
 XBK  C11   O7   C7    111.49  3.000
 XBK  H8    C8   C9    108.05  3.000
 XBK  H8    C8   C7    108.18  3.000
 XBK  C9    C8   C7    109.02  3.000
 XBK  H8    C8   O5    111.15  3.000
 XBK  C9    C8   O5    108.55  3.000
 XBK  C7    C8   O5    111.80  3.000
 XBK  C24   O8   C22   120.94  3.000
 XBK  H9    C9   C10   107.22  3.000
 XBK  H9    C9   C8    106.31  3.000
 XBK  C10   C9   C8    110.54  3.000
 XBK  H9    C9   N     107.45  3.000
 XBK  C10   C9   N     110.87  3.000
 XBK  C8    C9   N     114.06  3.000
 XBK  H10   C10  C11   108.00  3.000
 XBK  H10   C10  C9    108.78  3.000
 XBK  C11   C10  C9    110.36  3.000
 XBK  H10   C10  O6    110.91  3.000
 XBK  C11   C10  O6    110.68  3.000
 XBK  C9    C10  O6    108.10  3.000
 XBK  HO10  O10  C30   108.33  3.000
 XBK  H11   C11  C12   108.96  3.000
 XBK  H11   C11  C10   108.02  3.000
 XBK  C12   C11  C10   112.89  3.000
 XBK  H11   C11  O7    109.31  3.000
 XBK  C12   C11  O7    107.86  3.000
 XBK  C10   C11  O7    109.76  3.000
 XBK  HO11  O11  C32   108.84  3.000
 XBK  H12B  C12  H12A  108.24  3.000
 XBK  H12B  C12  H12   108.31  3.000
 XBK  H12A  C12  H12   106.97  3.000
 XBK  H12B  C12  C11   111.54  3.000
 XBK  H12A  C12  C11   110.96  3.000
 XBK  H12   C12  C11   110.65  3.000
 XBK  C32   O12  C4    118.80  3.000
 XBK  H13   C13  C14   117.15  3.000
 XBK  H13   C13  C6    113.20  3.000
 XBK  C14   C13  C6    129.64  3.000
 XBK  H14   C14  C15   119.21  3.000
 XBK  H14   C14  C13   122.24  3.000
 XBK  C15   C14  C13   118.53  3.000
 XBK  H15   C15  C16   116.87  3.000
 XBK  H15   C15  C14   114.92  3.000
 XBK  C16   C15  C14   128.14  3.000
 XBK  H16   C16  C17   118.94  3.000
 XBK  H16   C16  C15   120.81  3.000
 XBK  C17   C16  C15   120.16  3.000
 XBK  H17   C17  C18   117.73  3.000
 XBK  H17   C17  C16   115.62  3.000
 XBK  C18   C17  C16   126.52  3.000
 XBK  H18   C18  C19   117.89  3.000
 XBK  H18   C18  C17   120.11  3.000
 XBK  C19   C18  C17   121.81  3.000
 XBK  H19   C19  C20   118.99  3.000
 XBK  H19   C19  C18   116.52  3.000
 XBK  C20   C19  C18   124.29  3.000
 XBK  H20   C20  C21   116.72  3.000
 XBK  H20   C20  C19   119.12  3.000
 XBK  C21   C20  C19   123.92  3.000
 XBK  H21A  C21  H21   106.98  3.000
 XBK  H21A  C21  C22   108.58  3.000
 XBK  H21   C21  C22   107.35  3.000
 XBK  H21A  C21  C20   110.97  3.000
 XBK  H21   C21  C20   110.33  3.000
 XBK  C22   C21  C20   112.42  3.000
 XBK  H22   C22  C23   109.76  3.000
 XBK  H22   C22  C21   109.82  3.000
 XBK  C23   C22  C21   111.87  3.000
 XBK  H22   C22  O8    109.49  3.000
 XBK  C23   C22  O8    106.77  3.000
 XBK  C21   C22  O8    109.06  3.000
 XBK  H23B  C23  H23A  107.95  3.000
 XBK  H23B  C23  H23   108.59  3.000
 XBK  H23A  C23  H23   107.77  3.000
 XBK  H23B  C23  C22   111.41  3.000
 XBK  H23A  C23  C22   109.68  3.000
 XBK  H23   C23  C22   111.31  3.000
 XBK  C25   C24  O9    124.86  3.000
 XBK  C25   C24  O8    110.65  3.000
 XBK  O9    C24  O8    124.46  3.000
 XBK  H25   C25  C26   120.76  3.000
 XBK  H25   C25  C24   117.86  3.000
 XBK  C26   C25  C24   121.36  3.000
 XBK  H26   C26  C27   116.56  3.000
 XBK  H26   C26  C25   119.01  3.000
 XBK  C27   C26  C25   124.37  3.000
 XBK  H27   C27  C28   119.92  3.000
 XBK  H27   C27  C26   117.65  3.000
 XBK  C28   C27  C26   122.27  3.000
 XBK  H28   C28  C29   116.47  3.000
 XBK  H28   C28  C27   118.08  3.000
 XBK  C29   C28  C27   125.29  3.000
 XBK  H29A  C29  H29   106.97  3.000
 XBK  H29A  C29  C30   108.30  3.000
 XBK  H29   C29  C30   106.62  3.000
 XBK  H29A  C29  C28   109.70  3.000
 XBK  H29   C29  C28   107.13  3.000
 XBK  C30   C29  C28   117.60  3.000
 XBK  H30   C30  C31   108.29  3.000
 XBK  H30   C30  C29   107.71  3.000
 XBK  C31   C30  C29   111.78  3.000
 XBK  H30   C30  O10   110.37  3.000
 XBK  C31   C30  O10   109.74  3.000
 XBK  C29   C30  O10   108.93  3.000
 XBK  H31A  C31  H31   105.91  3.000
 XBK  H31A  C31  C32   108.51  3.000
 XBK  H31   C31  C32   108.22  3.000
 XBK  H31A  C31  C30   110.08  3.000
 XBK  H31   C31  C30   106.79  3.000
 XBK  C32   C31  C30   116.78  3.000
 XBK  C33   C32  C31   112.00  3.000
 XBK  C33   C32  O12   110.18  3.000
 XBK  C31   C32  O12   103.67  3.000
 XBK  C33   C32  O11   107.82  3.000
 XBK  C31   C32  O11   113.10  3.000
 XBK  O12   C32  O11   110.04  3.000
 XBK  H33A  C33  H33   106.98  3.000
 XBK  H33A  C33  C32   108.26  3.000
 XBK  H33   C33  C32   109.45  3.000
 XBK  H33A  C33  C1    108.36  3.000
 XBK  H33   C33  C1    110.67  3.000
 XBK  C32   C33  C1    112.90  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
 XBK  Var_01  C15  C14  C13  C6   -179.39   0.0  0
 XBK  Var_02  C17  C16  C15  C14  -175.45   0.0  0
 XBK  Var_03  C19  C18  C17  C16  -172.87   0.0  0
 XBK  Var_04  C21  C20  C19  C18  -170.81   0.0  0
 XBK  Var_05  C27  C26  C25  C24   173.10   0.0  0
 XBK  Var_06  C29  C28  C27  C26   169.96   0.0  0
 XBK  Var_07  C26  C25  C24  O8    168.81  30.0  1
 XBK  Var_08  C16  C15  C14  C13   168.04  30.0  1
 XBK  Var_09  C18  C17  C16  C15   165.76  30.0  1
 XBK  Var_10  C20  C19  C18  C17   163.10  30.0  1
 XBK  Var_11  C22  C21  C20  C19    94.35  30.0  1
 XBK  Var_12  C25  C24  O8   C22   177.11  30.0  1
 XBK  Var_13  C28  C27  C26  C25  -179.41  30.0  1
 XBK  Var_14  C30  C29  C28  C27   110.60  30.0  1
 XBK  Var_15  H16  C16  C15  C14     1.12   0.0  0
 XBK  Var_16  H13  C13  C14  C15    -0.01   0.0  0
 XBK  Var_17  H17  C17  C18  C19     2.68   0.0  0
 XBK  Var_18  H19  C19  C20  C21     3.89   0.0  0
 XBK  Var_19  H25  C25  C26  C27    -5.09   0.0  0
 XBK  Var_20  H27  C27  C28  C29    -5.39   0.0  0

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
 XBK  chir_01  C1   O1   C2   C33  positiv
 XBK  chir_02  C2   C4   C3   C1   positiv
 XBK  chir_03  C4   O12  C5   C2   negativ
 XBK  chir_04  C6   O4   C13  C5   negativ
 XBK  chir_05  C7   O4   O7   C8   positiv
 XBK  chir_06  C8   O5   C7   C9   positiv
 XBK  chir_07  C9   N    C10  C8   negativ
 XBK  chir_08  C10  O6   C11  C9   positiv
 XBK  chir_09  C11  O7   C10  C12  negativ
 XBK  chir_10  C22  O8   C21  C23  negativ
 XBK  chir_11  C30  O10  C29  C31  negativ
 XBK  chir_12  C32  O12  C33  C31  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
 XBK  plan-1  C26  0.020
 XBK  plan-1  C27  0.020
 XBK  plan-1  C28  0.020
 XBK  plan-1  C29  0.020
 XBK  plan-1  H27  0.020
 XBK  plan-1  H28  0.020
 XBK  plan-2  C2   0.020
 XBK  plan-2  C3   0.020
 XBK  plan-2  O3   0.020
 XBK  plan-2  O2   0.020
 XBK  plan-3  O8   0.020
 XBK  plan-3  C24  0.020
 XBK  plan-3  C25  0.020
 XBK  plan-3  O9   0.020
 XBK  plan-4  C6   0.020
 XBK  plan-4  C13  0.020
 XBK  plan-4  C14  0.020
 XBK  plan-4  C15  0.020
 XBK  plan-4  H13  0.020
 XBK  plan-4  H14  0.020
 XBK  plan-5  C14  0.020
 XBK  plan-5  C15  0.020
 XBK  plan-5  C16  0.020
 XBK  plan-5  C17  0.020
 XBK  plan-5  H15  0.020
 XBK  plan-5  H16  0.020
 XBK  plan-6  C16  0.020
 XBK  plan-6  C17  0.020
 XBK  plan-6  C18  0.020
 XBK  plan-6  C19  0.020
 XBK  plan-6  H17  0.020
 XBK  plan-6  H18  0.020
 XBK  plan-7  C18  0.020
 XBK  plan-7  C19  0.020
 XBK  plan-7  C20  0.020
 XBK  plan-7  C21  0.020
 XBK  plan-7  H19  0.020
 XBK  plan-7  H20  0.020
 XBK  plan-8  C24  0.020
 XBK  plan-8  C25  0.020
 XBK  plan-8  C26  0.020
 XBK  plan-8  C27  0.020
 XBK  plan-8  H25  0.020
 XBK  plan-8  H26  0.020

