# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 00:27:47 2022
#   Inital geometry file: a 278 line input string
#   Ligand name: (2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]2(OCCC[C@H]2C)O[C@@H]1[C@@H](C)C[C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@@H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[C@H]4[C@H](O)C3=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
 XT1  XT1  '(2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid'  ligand  127  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 OK
;

data_comp_XT1
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
 XT1  C1    C  C      0   0.400    2.1085   3.3878  -1.8688
 XT1  O1    O  OC    -1  -0.604    1.2230   3.1149  -2.7060
 XT1  C2    C  CT     0   0.107    3.0651   2.2376  -1.4455
 XT1  O2    O  O      0  -0.608    2.3006   4.4930  -1.3260
 XT1  C3    C  CH2    0  -0.474    2.8181   1.9470   0.0469
 XT1  O3    O  OH1    0  -0.693    2.8292   1.0722  -2.2089
 XT1  C4    C  CH1    0   0.040    3.6246   0.8132   0.6637
 XT1  O4    O  O2     0  -0.523    4.9050   1.3312   1.0468
 XT1  C5    C  CH2    0  -0.471    2.9276   0.2260   1.8814
 XT1  O5    O  OH1    0  -0.671    6.0768  -1.1533   3.3952
 XT1  C6    C  CH2    0  -0.498    3.8102  -0.8293   2.5328
 XT1  O6    O  O2     0  -0.509    6.1121  -0.6257   0.7449
 XT1  C7    C  CH1    0   0.039    5.1664  -0.2224   2.8642
 XT1  O7    O  O      0  -0.508    2.6473  -3.0488  -0.6792
 XT1  C8    C  CT     0   0.505    5.8066   0.4128   1.6192
 XT1  O8    O  O2     0  -0.523    0.5365  -2.6571  -1.5325
 XT1  C9    C  C1     0  -0.317    7.0351   1.1932   1.9970
 XT1  O9    O  O2     0  -0.488   -0.8425  -1.2198   1.5131
 XT1  C10   C  C      0   0.114    8.2188   0.9973   1.4225
 XT1  O10   O  OH1    0  -0.656   -0.0470  -0.0596  -2.3946
 XT1  C11   C  CH2    0  -0.501    8.3601   0.0304   0.2796
 XT1  O11   O  OH1    0  -0.657   -3.5299  -1.6175   1.8961
 XT1  C12   C  CH1    0   0.061    6.9953  -0.2806  -0.3052
 XT1  O12   O  O2     0  -0.517   -7.8811   0.4282   0.3673
 XT1  C13   C  CH1    0  -0.356    6.9547  -1.4205  -1.3230
 XT1  O13   O  O2     0  -0.520   -8.9376   2.0998  -0.8374
 XT1  C14   C  C1     0  -0.161    5.5283  -1.6044  -1.7388
 XT1  C15   C  C1     0  -0.249    4.8036  -2.6992  -1.5549
 XT1  C16   C  CR15   0   0.004    3.3543  -2.7745  -1.8890
 XT1  C17   C  CH2    0  -0.500    2.9462  -3.9102  -2.8507
 XT1  C18   C  CH2    0  -0.468    1.7532  -4.5833  -2.1588
 XT1  C19   C  CR5    0   0.499    1.4242  -3.6326  -1.0117
 XT1  C20   C  CH2    0  -0.473    0.8369  -4.2789   0.2334
 XT1  C21   C  CH2    0  -0.494    0.4220  -3.2333   1.2645
 XT1  C22   C  CH1    0   0.033   -0.4917  -2.2259   0.5951
 XT1  C23   C  CH1    0   0.027    0.2094  -1.6293  -0.6248
 XT1  C24   C  CH1    0  -0.005   -0.7157  -0.6319  -1.3040
 XT1  C25   C  C      0   0.104   -1.1548   0.3627  -0.2519
 XT1  C26   C  CH1    0  -0.071   -1.7371  -0.2509   0.9973
 XT1  C27   C  CH1    0   0.015   -3.1625  -0.8124   0.8006
 XT1  C28   C  CH2    0  -0.466   -4.1537   0.3280   0.5668
 XT1  C29   C  CH1    0  -0.277   -5.5994  -0.1467   0.3880
 XT1  C30   C  CH1    0   0.119   -6.5913   1.0160   0.4690
 XT1  C31   C  CH1    0  -0.272   -6.5065   1.8836   1.7289
 XT1  C32   C  CH2    0  -0.441   -7.6304   2.9212   1.6651
 XT1  C33   C  CH2    0  -0.467   -8.9901   2.2573   1.4919
 XT1  C34   C  CT     0   0.543   -8.9870   1.2852   0.3142
 XT1  C35   C  CH1    0  -0.266  -10.2321   0.3789   0.2902
 XT1  C36   C  CH2    0  -0.431  -10.3362  -0.3670  -1.0415
 XT1  C37   C  CH2    0  -0.456  -10.2266   0.5886  -2.2204
 XT1  C38   C  CH2    0  -0.196   -8.9683   1.4212  -2.0803
 XT1  C39   C  CH3    0  -0.673   -6.5476   1.0742   3.0219
 XT1  C40   C  CH3    0  -0.669   -5.7645  -0.8936  -0.9363
 XT1  C41   C  C2     0  -0.613   -0.9878   1.6750  -0.3661
 XT1  C42   C  CH3    0  -0.667    7.8461  -1.1148  -2.5262
 XT1  C43   C  CH3    0  -0.719    9.4580   1.7191   1.8471
 XT1  C44   C  CH3    0  -0.676    4.4997   2.6599  -1.7373
 XT1  C45   C  CH3    0  -0.662  -10.2874  -0.6053   1.4530
 XT1  H3    H  HCH2   0   0.217    2.9559   2.8555   0.6384
 XT1  H3A   H  HCH2   0   0.236    1.7585   1.6821   0.1528
 XT1  HO3   H  HOH1   0   0.432    1.8734   0.9350  -2.2580
 XT1  H4    H  HCH1   0   0.248    3.7544   0.0173  -0.0793
 XT1  H5    H  HCH2   0   0.216    2.7040   1.0262   2.5966
 XT1  H5A   H  HCH2   0   0.234    1.9707  -0.2081   1.5830
 XT1  HO5   H  HOH1   0   0.448    5.7080  -1.4862   4.2192
 XT1  H6    H  HCH2   0   0.232    3.3459  -1.2047   3.4498
 XT1  H6A   H  HCH2   0   0.237    3.9261  -1.6802   1.8564
 XT1  H7    H  HCH1   0   0.202    4.9976   0.6027   3.5745
 XT1  H9    H  H      0   0.241    6.9242   1.9142   2.8012
 XT1  H11   H  HCH2   0   0.244    9.0040   0.4726  -0.4855
 XT1  H11A  H  HCH2   0   0.244    8.8673  -0.8819   0.6176
 XT1  H12   H  HCH1   0   0.220    6.6342   0.6254  -0.8119
 XT1  H13   H  HCH1   0   0.236    7.3112  -2.3387  -0.8416
 XT1  H14   H  H      0   0.243    5.0459  -0.7331  -2.1796
 XT1  H15   H  H      0   0.230    5.2491  -3.5857  -1.1075
 XT1  H16   H  HCR5   0   0.237    3.0314  -1.8056  -2.2865
 XT1  H17   H  HCH2   0   0.246    2.6846  -3.5077  -3.8285
 XT1  H17A  H  HCH2   0   0.242    3.7645  -4.6163  -2.9995
 XT1  H18   H  HCH2   0   0.247    0.8993  -4.7413  -2.8170
 XT1  H18A  H  HCH2   0   0.245    2.0360  -5.5547  -1.7499
 XT1  H20   H  HCH2   0   0.240   -0.0358  -4.8664  -0.0655
 XT1  H20A  H  HCH2   0   0.248    1.5590  -4.9783   0.6586
 XT1  H21   H  HCH2   0   0.249   -0.0901  -3.7119   2.1018
 XT1  H21A  H  HCH2   0   0.243    1.3020  -2.7220   1.6656
 XT1  H22   H  HCH1   0   0.219   -1.3855  -2.7630   0.2386
 XT1  H23   H  HCH1   0   0.242    1.1117  -1.0906  -0.2978
 XT1  H24   H  HCH1   0   0.222   -1.6026  -1.1863  -1.6529
 XT1  H26   H  HCH1   0   0.251   -1.7952   0.5237   1.7704
 XT1  H27   H  HCH1   0   0.223   -3.1860  -1.4810  -0.0637
 XT1  H28   H  HCH2   0   0.233   -4.0674   1.0186   1.4127
 XT1  H28A  H  HCH2   0   0.239   -3.8433   0.8956  -0.3151
 XT1  H29   H  HCH1   0   0.225   -5.8353  -0.8386   1.2029
 XT1  H30   H  HCH1   0   0.199   -6.4133   1.6755  -0.3953
 XT1  H31   H  HCH1   0   0.233   -5.5600   2.4320   1.6983
 XT1  H32   H  HCH2   0   0.231   -7.6265   3.5305   2.5724
 XT1  H32A  H  HCH2   0   0.228   -7.4430   3.6053   0.8330
 XT1  H33   H  HCH2   0   0.235   -9.2544   1.7188   2.4036
 XT1  H33A  H  HCH2   0   0.237   -9.7717   3.0048   1.3385
 XT1  H35   H  HCH1   0   0.223  -11.0955   1.0525   0.3660
 XT1  H36   H  HCH2   0   0.222   -9.5442  -1.1207  -1.1041
 XT1  H36A  H  HCH2   0   0.230  -11.2839  -0.9111  -1.0745
 XT1  H37   H  HCH2   0   0.231  -10.2013   0.0436  -3.1672
 XT1  H37A  H  HCH2   0   0.218  -11.1025   1.2445  -2.2521
 XT1  H38   H  HCH2   0   0.228   -8.9169   2.1958  -2.8476
 XT1  H38A  H  HCH2   0   0.207   -8.0849   0.7826  -2.2019
 XT1  H39   H  HCH3   0   0.224   -5.6675   0.4384   3.1289
 XT1  H39A  H  HCH3   0   0.229   -6.5741   1.7371   3.8885
 XT1  H39B  H  HCH3   0   0.227   -7.4233   0.4266   3.0753
 XT1  H40   H  HCH3   0   0.211   -5.6030  -0.2206  -1.7829
 XT1  H40A  H  HCH3   0   0.229   -5.0517  -1.7139  -1.0296
 XT1  H40B  H  HCH3   0   0.242   -6.7613  -1.3198  -1.0351
 XT1  H41   H  H      0   0.255   -0.5225   2.1410  -1.2244
 XT1  H41A  H  H      0   0.242   -1.3052   2.3393   0.4283
 XT1  H42   H  HCH3   0   0.220    7.5524  -0.1794  -3.0076
 XT1  H42A  H  HCH3   0   0.237    8.8952  -1.0299  -2.2418
 XT1  H42B  H  HCH3   0   0.241    7.7701  -1.9086  -3.2688
 XT1  H43   H  HCH3   0   0.240    9.2801   2.3767   2.6973
 XT1  H43A  H  HCH3   0   0.237   10.2415   1.0092   2.1241
 XT1  H43B  H  HCH3   0   0.238    9.8602   2.3197   1.0277
 XT1  H44   H  HCH3   0   0.216    4.7987   3.4989  -1.1131
 XT1  H44A  H  HCH3   0   0.241    5.1990   1.8445  -1.5562
 XT1  H44B  H  HCH3   0   0.213    4.6082   2.9614  -2.7821
 XT1  H45   H  HCH3   0   0.226  -10.2629  -0.1121   2.4249
 XT1  H45A  H  HCH3   0   0.225  -11.2151  -1.1786   1.4087
 XT1  H45B  H  HCH3   0   0.226   -9.4579  -1.3102   1.4115
 XT1  HO10  H  HOH1   0   0.458   -0.6270   0.5823  -2.8177
 XT1  HO11  H  HOH1   0   0.442   -3.5463  -1.0708   2.6897

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
 XT1  O2   C1    deloc   1.246  0.020  1.246
 XT1  C1   C2    single  1.555  0.020  1.555
 XT1  C1   O1    deloc   1.249  0.020  1.249
 XT1  C44  C2    single  1.524  0.020  1.524
 XT1  C2   C3    single  1.540  0.020  1.540
 XT1  C2   O3    single  1.413  0.020  1.413
 XT1  C3   C4    single  1.522  0.020  1.522
 XT1  C3   H3    single  0.970  0.020  1.090
 XT1  C3   H3A   single  0.970  0.020  1.090
 XT1  O3   HO3   single  0.850  0.020  0.980
 XT1  C4   C5    single  1.521  0.020  1.521
 XT1  C4   O4    single  1.433  0.020  1.433
 XT1  C4   H4    single  0.970  0.020  1.090
 XT1  O4   C8    single  1.408  0.020  1.408
 XT1  C5   C6    single  1.522  0.020  1.522
 XT1  C5   H5    single  0.970  0.020  1.090
 XT1  C5   H5A   single  0.970  0.020  1.090
 XT1  C7   O5    single  1.406  0.020  1.406
 XT1  O5   HO5   single  0.850  0.020  0.980
 XT1  C6   C7    single  1.522  0.020  1.522
 XT1  C6   H6    single  0.970  0.020  1.090
 XT1  C6   H6A   single  0.970  0.020  1.090
 XT1  C12  O6    single  1.415  0.020  1.415
 XT1  O6   C8    single  1.391  0.020  1.391
 XT1  C8   C7    single  1.537  0.020  1.537
 XT1  C7   H7    single  0.970  0.020  1.090
 XT1  C19  O7    single  1.395  0.020  1.395
 XT1  C16  O7    single  1.428  0.020  1.428
 XT1  C8   C9    single  1.504  0.020  1.504
 XT1  O8   C23   single  1.410  0.020  1.410
 XT1  O8   C19   single  1.418  0.020  1.418
 XT1  C9   C10   double  1.330  0.020  1.330
 XT1  C9   H9    single  0.930  0.020  1.080
 XT1  C26  O9    single  1.416  0.020  1.416
 XT1  C22  O9    single  1.406  0.020  1.406
 XT1  C11  C10   single  1.504  0.020  1.504
 XT1  C10  C43   single  1.496  0.020  1.496
 XT1  O10  C24   single  1.401  0.020  1.401
 XT1  O10  HO10  single  0.850  0.020  0.980
 XT1  C12  C11   single  1.517  0.020  1.517
 XT1  C11  H11   single  0.970  0.020  1.090
 XT1  C11  H11A  single  0.970  0.020  1.090
 XT1  C27  O11   single  1.408  0.020  1.408
 XT1  O11  HO11  single  0.850  0.020  0.980
 XT1  C13  C12   single  1.529  0.020  1.529
 XT1  C12  H12   single  0.970  0.020  1.090
 XT1  C34  O12   single  1.400  0.020  1.400
 XT1  O12  C30   single  1.421  0.020  1.421
 XT1  C14  C13   single  1.497  0.020  1.497
 XT1  C13  C42   single  1.528  0.020  1.528
 XT1  C13  H13   single  0.970  0.020  1.090
 XT1  C38  O13   single  1.416  0.020  1.416
 XT1  O13  C34   single  1.411  0.020  1.411
 XT1  C15  C14   double  1.326  0.020  1.326
 XT1  C14  H14   single  0.930  0.020  1.080
 XT1  C16  C15   single  1.489  0.020  1.489
 XT1  C15  H15   single  0.930  0.020  1.080
 XT1  C17  C16   single  1.543  0.020  1.543
 XT1  C16  H16   single  0.970  0.020  1.090
 XT1  C18  C17   single  1.535  0.020  1.535
 XT1  C17  H17   single  0.970  0.020  1.090
 XT1  C17  H17A  single  0.970  0.020  1.090
 XT1  C18  C19   single  1.526  0.020  1.526
 XT1  C18  H18   single  0.970  0.020  1.090
 XT1  C18  H18A  single  0.970  0.020  1.090
 XT1  C20  C19   single  1.521  0.020  1.521
 XT1  C20  C21   single  1.526  0.020  1.526
 XT1  C20  H20   single  0.970  0.020  1.090
 XT1  C20  H20A  single  0.970  0.020  1.090
 XT1  C22  C21   single  1.516  0.020  1.516
 XT1  C21  H21   single  0.970  0.020  1.090
 XT1  C21  H21A  single  0.970  0.020  1.090
 XT1  C22  C23   single  1.528  0.020  1.528
 XT1  C22  H22   single  0.970  0.020  1.090
 XT1  C24  C23   single  1.521  0.020  1.521
 XT1  C23  H23   single  0.970  0.020  1.090
 XT1  C24  C25   single  1.513  0.020  1.513
 XT1  C24  H24   single  0.970  0.020  1.090
 XT1  C41  C25   double  1.328  0.020  1.328
 XT1  C25  C26   single  1.509  0.020  1.509
 XT1  C27  C26   single  1.545  0.020  1.545
 XT1  C26  H26   single  0.970  0.020  1.090
 XT1  C28  C27   single  1.529  0.020  1.529
 XT1  C27  H27   single  0.970  0.020  1.090
 XT1  C29  C28   single  1.532  0.020  1.532
 XT1  C28  H28   single  0.970  0.020  1.090
 XT1  C28  H28A  single  0.970  0.020  1.090
 XT1  C30  C29   single  1.531  0.020  1.531
 XT1  C40  C29   single  1.529  0.020  1.529
 XT1  C29  H29   single  0.970  0.020  1.090
 XT1  C30  C31   single  1.532  0.020  1.532
 XT1  C30  H30   single  0.970  0.020  1.090
 XT1  C32  C31   single  1.531  0.020  1.531
 XT1  C31  C39   single  1.526  0.020  1.526
 XT1  C31  H31   single  0.970  0.020  1.090
 XT1  C33  C32   single  1.523  0.020  1.523
 XT1  C32  H32   single  0.970  0.020  1.090
 XT1  C32  H32A  single  0.970  0.020  1.090
 XT1  C34  C33   single  1.527  0.020  1.527
 XT1  C33  H33   single  0.970  0.020  1.090
 XT1  C33  H33A  single  0.970  0.020  1.090
 XT1  C35  C34   single  1.540  0.020  1.540
 XT1  C36  C35   single  1.530  0.020  1.530
 XT1  C35  C45   single  1.524  0.020  1.524
 XT1  C35  H35   single  0.970  0.020  1.090
 XT1  C37  C36   single  1.522  0.020  1.522
 XT1  C36  H36   single  0.970  0.020  1.090
 XT1  C36  H36A  single  0.970  0.020  1.090
 XT1  C37  C38   single  1.515  0.020  1.515
 XT1  C37  H37   single  0.970  0.020  1.090
 XT1  C37  H37A  single  0.970  0.020  1.090
 XT1  C38  H38   single  0.970  0.020  1.090
 XT1  C38  H38A  single  0.970  0.020  1.090
 XT1  C39  H39   single  0.970  0.020  1.090
 XT1  C39  H39A  single  0.970  0.020  1.090
 XT1  C39  H39B  single  0.970  0.020  1.090
 XT1  C40  H40   single  0.970  0.020  1.090
 XT1  C40  H40A  single  0.970  0.020  1.090
 XT1  C40  H40B  single  0.970  0.020  1.090
 XT1  C41  H41   single  0.930  0.020  1.080
 XT1  C41  H41A  single  0.930  0.020  1.080
 XT1  C42  H42   single  0.970  0.020  1.090
 XT1  C42  H42A  single  0.970  0.020  1.090
 XT1  C42  H42B  single  0.970  0.020  1.090
 XT1  C43  H43   single  0.970  0.020  1.090
 XT1  C43  H43A  single  0.970  0.020  1.090
 XT1  C43  H43B  single  0.970  0.020  1.090
 XT1  C44  H44   single  0.970  0.020  1.090
 XT1  C44  H44A  single  0.970  0.020  1.090
 XT1  C44  H44B  single  0.970  0.020  1.090
 XT1  C45  H45   single  0.970  0.020  1.090
 XT1  C45  H45A  single  0.970  0.020  1.090
 XT1  C45  H45B  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
 XT1  O2    C1   C2    116.28  3.000
 XT1  C2    C1   O1    117.20  3.000
 XT1  O2    C1   O1    126.52  3.000
 XT1  C44   C2   O3    106.40  3.000
 XT1  O3    C2   C3    109.95  3.000
 XT1  C44   C2   C3    112.88  3.000
 XT1  O3    C2   C1    111.12  3.000
 XT1  C3    C2   C1    107.74  3.000
 XT1  C44   C2   C1    108.79  3.000
 XT1  H3A   C3   H3    105.68  3.000
 XT1  H3A   C3   C4    107.02  3.000
 XT1  H3    C3   C4    109.46  3.000
 XT1  H3A   C3   C2    107.08  3.000
 XT1  H3    C3   C2    110.33  3.000
 XT1  C4    C3   C2    116.63  3.000
 XT1  HO3   O3   C2    108.03  3.000
 XT1  H4    C4   C5    108.45  3.000
 XT1  H4    C4   O4    109.73  3.000
 XT1  C5    C4   O4    109.56  3.000
 XT1  H4    C4   C3    109.20  3.000
 XT1  O4    C4   C3    108.21  3.000
 XT1  C5    C4   C3    111.67  3.000
 XT1  C8    O4   C4    116.41  3.000
 XT1  H5A   C5   H5    106.84  3.000
 XT1  H5A   C5   C6    110.45  3.000
 XT1  H5    C5   C6    110.19  3.000
 XT1  H5A   C5   C4    109.64  3.000
 XT1  H5    C5   C4    109.51  3.000
 XT1  C6    C5   C4    110.16  3.000
 XT1  HO5   O5   C7    107.71  3.000
 XT1  H6A   C6   H6    107.25  3.000
 XT1  H6A   C6   C7    110.52  3.000
 XT1  H6    C6   C7    109.41  3.000
 XT1  H6A   C6   C5    109.66  3.000
 XT1  H6    C6   C5    110.52  3.000
 XT1  C7    C6   C5    109.47  3.000
 XT1  C12   O6   C8    114.92  3.000
 XT1  H7    C7   C8    106.05  3.000
 XT1  H7    C7   C6    107.60  3.000
 XT1  C8    C7   C6    111.06  3.000
 XT1  H7    C7   O5    110.58  3.000
 XT1  C8    C7   O5    108.05  3.000
 XT1  C6    C7   O5    113.27  3.000
 XT1  C19   O7   C16   108.21  3.000
 XT1  C9    C8   C7    110.56  3.000
 XT1  C9    C8   O6    111.46  3.000
 XT1  C7    C8   O6    106.97  3.000
 XT1  C9    C8   O4    106.66  3.000
 XT1  C7    C8   O4    109.39  3.000
 XT1  O6    C8   O4    111.83  3.000
 XT1  C23   O8   C19   114.23  3.000
 XT1  H9    C9   C10   120.57  3.000
 XT1  H9    C9   C8    116.56  3.000
 XT1  C10   C9   C8    122.83  3.000
 XT1  C26   O9   C22   114.16  3.000
 XT1  C43   C10  C11   116.63  3.000
 XT1  C43   C10  C9    122.93  3.000
 XT1  C11   C10  C9    120.43  3.000
 XT1  HO10  O10  C24   109.06  3.000
 XT1  H11A  C11  H11   106.24  3.000
 XT1  H11A  C11  C12   111.36  3.000
 XT1  H11   C11  C12   110.06  3.000
 XT1  H11A  C11  C10   110.11  3.000
 XT1  H11   C11  C10   109.09  3.000
 XT1  C12   C11  C10   109.89  3.000
 XT1  HO11  O11  C27   108.71  3.000
 XT1  H12   C12  C13   107.39  3.000
 XT1  H12   C12  C11   107.71  3.000
 XT1  C13   C12  C11   115.68  3.000
 XT1  H12   C12  O6    109.77  3.000
 XT1  C13   C12  O6    107.20  3.000
 XT1  C11   C12  O6    109.00  3.000
 XT1  C34   O12  C30   117.80  3.000
 XT1  H13   C13  C42   108.88  3.000
 XT1  H13   C13  C14   109.20  3.000
 XT1  C42   C13  C14   111.20  3.000
 XT1  H13   C13  C12   108.87  3.000
 XT1  C42   C13  C12   111.07  3.000
 XT1  C14   C13  C12   107.57  3.000
 XT1  C38   O13  C34   116.03  3.000
 XT1  H14   C14  C15   118.34  3.000
 XT1  H14   C14  C13   115.86  3.000
 XT1  C15   C14  C13   125.71  3.000
 XT1  H15   C15  C16   116.71  3.000
 XT1  H15   C15  C14   120.39  3.000
 XT1  C16   C15  C14   122.86  3.000
 XT1  H16   C16  C17   110.28  3.000
 XT1  H16   C16  C15   108.87  3.000
 XT1  C17   C16  C15   115.75  3.000
 XT1  H16   C16  O7    109.34  3.000
 XT1  C17   C16  O7    104.82  3.000
 XT1  C15   C16  O7    107.55  3.000
 XT1  H17A  C17  H17   107.27  3.000
 XT1  H17A  C17  C18   111.14  3.000
 XT1  H17   C17  C18   112.34  3.000
 XT1  H17A  C17  C16   111.28  3.000
 XT1  H17   C17  C16   110.55  3.000
 XT1  C18   C17  C16   104.32  3.000
 XT1  H18A  C18  H18   107.48  3.000
 XT1  H18A  C18  C19   109.20  3.000
 XT1  H18   C18  C19   112.06  3.000
 XT1  H18A  C18  C17   110.98  3.000
 XT1  H18   C18  C17   113.61  3.000
 XT1  C19   C18  C17   103.49  3.000
 XT1  C20   C19  C18   115.72  3.000
 XT1  C20   C19  O8    110.57  3.000
 XT1  C18   C19  O8    106.71  3.000
 XT1  C20   C19  O7    108.74  3.000
 XT1  C18   C19  O7    104.52  3.000
 XT1  O8    C19  O7    110.39  3.000
 XT1  H20A  C20  H20   106.87  3.000
 XT1  H20A  C20  C21   110.84  3.000
 XT1  H20   C20  C21   109.62  3.000
 XT1  H20A  C20  C19   109.62  3.000
 XT1  H20   C20  C19   108.22  3.000
 XT1  C21   C20  C19   111.53  3.000
 XT1  H21A  C21  H21   107.51  3.000
 XT1  H21A  C21  C22   109.65  3.000
 XT1  H21   C21  C22   110.32  3.000
 XT1  H21A  C21  C20   110.44  3.000
 XT1  H21   C21  C20   110.20  3.000
 XT1  C22   C21  C20   108.72  3.000
 XT1  H22   C22  C23   107.70  3.000
 XT1  H22   C22  C21   107.93  3.000
 XT1  C23   C22  C21   109.60  3.000
 XT1  H22   C22  O9    110.95  3.000
 XT1  C23   C22  O9    110.87  3.000
 XT1  C21   C22  O9    109.73  3.000
 XT1  H23   C23  C24   108.09  3.000
 XT1  H23   C23  C22   109.26  3.000
 XT1  C24   C23  C22   109.48  3.000
 XT1  H23   C23  O8    110.97  3.000
 XT1  C24   C23  O8    109.38  3.000
 XT1  C22   C23  O8    109.62  3.000
 XT1  H24   C24  C25   108.49  3.000
 XT1  H24   C24  C23   107.51  3.000
 XT1  C25   C24  C23   107.29  3.000
 XT1  H24   C24  O10   110.05  3.000
 XT1  C25   C24  O10   114.28  3.000
 XT1  C23   C24  O10   108.98  3.000
 XT1  C41   C25  C26   121.45  3.000
 XT1  C26   C25  C24   114.87  3.000
 XT1  C41   C25  C24   123.60  3.000
 XT1  H26   C26  C27   107.33  3.000
 XT1  H26   C26  C25   108.49  3.000
 XT1  C27   C26  C25   113.49  3.000
 XT1  H26   C26  O9    105.08  3.000
 XT1  C27   C26  O9    112.38  3.000
 XT1  C25   C26  O9    109.63  3.000
 XT1  H27   C27  C28   108.75  3.000
 XT1  H27   C27  C26   110.06  3.000
 XT1  C28   C27  C26   110.28  3.000
 XT1  H27   C27  O11   105.06  3.000
 XT1  C28   C27  O11   112.10  3.000
 XT1  C26   C27  O11   110.46  3.000
 XT1  H28A  C28  H28   105.85  3.000
 XT1  H28A  C28  C29   109.54  3.000
 XT1  H28   C28  C29   111.09  3.000
 XT1  H28A  C28  C27   109.04  3.000
 XT1  H28   C28  C27   107.52  3.000
 XT1  C29   C28  C27   113.48  3.000
 XT1  H29   C29  C40   108.22  3.000
 XT1  H29   C29  C30   107.52  3.000
 XT1  C40   C29  C30   110.30  3.000
 XT1  H29   C29  C28   108.20  3.000
 XT1  C40   C29  C28   110.75  3.000
 XT1  C30   C29  C28   111.71  3.000
 XT1  H30   C30  C31   107.29  3.000
 XT1  H30   C30  C29   107.97  3.000
 XT1  C31   C30  C29   115.96  3.000
 XT1  H30   C30  O12   109.76  3.000
 XT1  C31   C30  O12   110.08  3.000
 XT1  C29   C30  O12   105.68  3.000
 XT1  H31   C31  C39   108.23  3.000
 XT1  H31   C31  C32   107.11  3.000
 XT1  C39   C31  C32   112.03  3.000
 XT1  H31   C31  C30   107.97  3.000
 XT1  C39   C31  C30   113.26  3.000
 XT1  C32   C31  C30   107.99  3.000
 XT1  H32A  C32  H32   106.40  3.000
 XT1  H32A  C32  C33   109.83  3.000
 XT1  H32   C32  C33   109.92  3.000
 XT1  H32A  C32  C31   109.27  3.000
 XT1  H32   C32  C31   109.91  3.000
 XT1  C33   C32  C31   111.39  3.000
 XT1  H33A  C33  H33   106.36  3.000
 XT1  H33A  C33  C34   109.19  3.000
 XT1  H33   C33  C34   109.31  3.000
 XT1  H33A  C33  C32   110.88  3.000
 XT1  H33   C33  C32   109.65  3.000
 XT1  C34   C33  C32   111.31  3.000
 XT1  C35   C34  C33   112.64  3.000
 XT1  C35   C34  O13   110.80  3.000
 XT1  C33   C34  O13   105.19  3.000
 XT1  C35   C34  O12   106.20  3.000
 XT1  C33   C34  O12   111.22  3.000
 XT1  O13   C34  O12   110.89  3.000
 XT1  H35   C35  C45   108.36  3.000
 XT1  H35   C35  C36   107.81  3.000
 XT1  C45   C35  C36   110.29  3.000
 XT1  H35   C35  C34   105.88  3.000
 XT1  C45   C35  C34   113.41  3.000
 XT1  C36   C35  C34   110.82  3.000
 XT1  H36A  C36  H36   106.43  3.000
 XT1  H36A  C36  C37   110.58  3.000
 XT1  H36   C36  C37   109.63  3.000
 XT1  H36A  C36  C35   109.14  3.000
 XT1  H36   C36  C35   109.64  3.000
 XT1  C37   C36  C35   111.30  3.000
 XT1  H37A  C37  H37   107.00  3.000
 XT1  H37A  C37  C38   109.75  3.000
 XT1  H37   C37  C38   109.56  3.000
 XT1  H37A  C37  C36   109.95  3.000
 XT1  H37   C37  C36   111.08  3.000
 XT1  C38   C37  C36   109.47  3.000
 XT1  H38A  C38  H38   107.29  3.000
 XT1  H38A  C38  C37   109.79  3.000
 XT1  H38   C38  C37   111.35  3.000
 XT1  H38A  C38  O13   111.02  3.000
 XT1  H38   C38  O13   106.02  3.000
 XT1  C37   C38  O13   111.24  3.000
 XT1  H39B  C39  H39A  107.60  3.000
 XT1  H39B  C39  H39   107.27  3.000
 XT1  H39A  C39  H39   107.20  3.000
 XT1  H39B  C39  C31   112.22  3.000
 XT1  H39A  C39  C31   110.57  3.000
 XT1  H39   C39  C31   111.74  3.000
 XT1  H40B  C40  H40A  107.23  3.000
 XT1  H40B  C40  H40   107.81  3.000
 XT1  H40A  C40  H40   107.46  3.000
 XT1  H40B  C40  C29   111.63  3.000
 XT1  H40A  C40  C29   111.77  3.000
 XT1  H40   C40  C29   110.73  3.000
 XT1  H41A  C41  H41   116.34  3.000
 XT1  H41A  C41  C25   120.41  3.000
 XT1  H41   C41  C25   123.24  3.000
 XT1  H42B  C42  H42A  107.55  3.000
 XT1  H42B  C42  H42   107.75  3.000
 XT1  H42A  C42  H42   107.88  3.000
 XT1  H42B  C42  C13   110.49  3.000
 XT1  H42A  C42  C13   111.81  3.000
 XT1  H42   C42  C13   111.19  3.000
 XT1  H43B  C43  H43A  106.45  3.000
 XT1  H43B  C43  H43   108.27  3.000
 XT1  H43A  C43  H43   108.14  3.000
 XT1  H43B  C43  C10   110.94  3.000
 XT1  H43A  C43  C10   110.64  3.000
 XT1  H43   C43  C10   112.19  3.000
 XT1  H44B  C44  H44A  107.56  3.000
 XT1  H44B  C44  H44   107.97  3.000
 XT1  H44A  C44  H44   107.79  3.000
 XT1  H44B  C44  C2    110.67  3.000
 XT1  H44A  C44  C2    111.41  3.000
 XT1  H44   C44  C2    111.27  3.000
 XT1  H45B  C45  H45A  107.81  3.000
 XT1  H45B  C45  H45   108.03  3.000
 XT1  H45A  C45  H45   107.03  3.000
 XT1  H45B  C45  C35   111.17  3.000
 XT1  H45A  C45  C35   109.82  3.000
 XT1  H45   C45  C35   112.78  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
 XT1  Var_01  C7   C6   C5   C4    55.39  30.0  1
 XT1  Var_02  C11  C10  C9   C8     4.29  30.0  1
 XT1  Var_03  C12  C11  C10  C9    16.78  30.0  1
 XT1  Var_04  C36  C37  C38  O13  -55.46  30.0  1
 XT1  Var_05  C19  C18  C17  C16   10.01  30.0  1
 XT1  Var_06  C22  C21  C20  C19   53.10  30.0  1
 XT1  Var_07  C34  C33  C32  C31  -52.07  30.0  1
 XT1  Var_08  C37  C38  O13  C34   59.13  30.0  1
 XT1  Var_09  C38  C37  C36  C35   53.22  30.0  1
 XT1  Var_10  H43  C43  C10  C9     2.55  30.0  3
 XT1  Var_11  H41  C41  C25  C24    0.01  30.0  2
 XT1  Var_12  C16  C15  C14  C13  174.62   0.0  2

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
 XT1  chir_01  C2   C44  C3   O3   positiv
 XT1  chir_02  C4   O4   C5   C3   negativ
 XT1  chir_03  C7   O5   C6   C8   positiv
 XT1  chir_04  C8   O4   C9   C7   negativ
 XT1  chir_05  C12  O6   C11  C13  negativ
 XT1  chir_06  C13  C12  C14  C42  negativ
 XT1  chir_07  C16  O7   C17  C15  positiv
 XT1  chir_08  C19  O8   C18  C20  positiv
 XT1  chir_09  C22  O9   C23  C21  negativ
 XT1  chir_10  C23  O8   C24  C22  negativ
 XT1  chir_11  C24  O10  C25  C23  positiv
 XT1  chir_12  C26  O9   C27  C25  positiv
 XT1  chir_13  C27  O11  C26  C28  positiv
 XT1  chir_14  C29  C40  C30  C28  positiv
 XT1  chir_15  C30  O12  C29  C31  positiv
 XT1  chir_16  C31  C30  C32  C39  negativ
 XT1  chir_17  C34  O12  C35  C33  negativ
 XT1  chir_18  C35  C34  C36  C45  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
 XT1  plan-1  C1   0.020
 XT1  plan-1  O1   0.020
 XT1  plan-1  C2   0.020
 XT1  plan-1  O2   0.020
 XT1  plan-2  C13  0.020
 XT1  plan-2  C14  0.020
 XT1  plan-2  C15  0.020
 XT1  plan-2  C16  0.020
 XT1  plan-2  H14  0.020
 XT1  plan-2  H15  0.020

