# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Nov 24 19:41:09 2022
#   Inital geometry file: a 272 line input string
#   Ligand name: (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@@H](CC[C@H]5O)C[C@@](C)(O)C(O)=O)O4)C)O[C@H]2[C@H](O)C1=C)[C@@H]6CCC[C@@]7(OCCC[C@@H]7C)O6
#
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
 XT2  XT2  "(2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid"  ligand  125  57  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XT2
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
 XT2  C1    C  C     0   0.572  36.0368  -45.1224  -39.3369
 XT2  O1    O  OH1   0  -0.571  37.1692  -45.2853  -38.6809
 XT2  C2    C  CT    0   0.109  35.1426  -44.0276  -38.7701
 XT2  O2    O  O     0  -0.455  35.7501  -45.7639  -40.3213
 XT2  C3    C  CH2   0  -0.486  33.7111  -44.5610  -38.5978
 XT2  O3    O  OH1   0  -0.654  35.7141  -43.5868  -37.5664
 XT2  C4    C  CH1   0   0.045  33.5007  -45.8090  -37.7554
 XT2  O4    O  O2    0  -0.514  33.9300  -45.5379  -36.4268
 XT2  C5    C  CH2   0  -0.470  32.0346  -46.2174  -37.7647
 XT2  O5    O  OH1   0  -0.661  32.1232  -48.1290  -34.5830
 XT2  C6    C  CH2   0  -0.485  31.8028  -47.3911  -36.8240
 XT2  O6    O  O2    0  -0.514  34.5253  -47.7113  -35.8694
 XT2  C7    C  CH1   0   0.042  32.3110  -47.0330  -35.4381
 XT2  O7    O  O     0  -0.514  33.4478  -49.5733  -39.7330
 XT2  C8    C  CT    0   0.486  33.7899  -46.5902  -35.5000
 XT2  O8    O  O2    0  -0.518  33.1931  -48.9679  -41.9460
 XT2  C9    C  C1    0  -0.355  34.2337  -46.0441  -34.1726
 XT2  O9    O  O2    0  -0.490  30.3521  -46.7644  -41.3869
 XT2  C10   C  C     0   0.124  35.3154  -46.4898  -33.5377
 XT2  O10   O  OH1   0  -0.667  34.2697  -46.4823  -42.8239
 XT2  C11   C  CH2   0  -0.513  36.2058  -47.5183  -34.1751
 XT2  O11   O  OH1   0  -0.668  28.4808  -46.2177  -43.3002
 XT2  C12   C  CH1   0   0.082  35.9248  -47.6326  -35.6636
 XT2  O12   O  O2    0  -0.530  28.4677  -43.7325  -47.8299
 XT2  C13   C  CH1   0  -0.358  36.5361  -48.8726  -36.3226
 XT2  O13   O  O2    0  -0.512  29.7751  -42.7565  -49.4788
 XT2  C14   C  C1    0  -0.160  36.1176  -48.9005  -37.7587
 XT2  C15   C  C1    0  -0.252  35.3217  -49.7978  -38.3253
 XT2  C16   C  CR15  0   0.004  34.8697  -49.7022  -39.7422
 XT2  C17   C  CH2   0  -0.495  35.1452  -50.9392  -40.6167
 XT2  C18   C  CH2   0  -0.474  33.8275  -51.1751  -41.3663
 XT2  C19   C  CR5   0   0.508  32.9607  -49.9771  -40.9801
 XT2  C20   C  CH2   0  -0.475  31.4724  -50.2703  -40.8607
 XT2  C21   C  CH2   0  -0.497  30.6578  -49.0040  -40.6154
 XT2  C22   C  CH1   0   0.035  31.0171  -47.9719  -41.6662
 XT2  C23   C  CH1   0   0.005  32.5281  -47.7532  -41.6849
 XT2  C24   C  CH1   0  -0.037  32.8975  -46.7363  -42.7611
 XT2  C25   C  C     0   0.099  32.0544  -45.5012  -42.5260
 XT2  C26   C  CH1   0  -0.048  30.5748  -45.7375  -42.3356
 XT2  C27   C  CH1   0   0.022  29.8296  -45.9971  -43.6567
 XT2  C28   C  CH2   0  -0.449  29.9860  -44.8057  -44.6013
 XT2  C29   C  CH1   0  -0.281  29.1342  -44.8729  -45.8731
 XT2  C30   C  CH1   0   0.107  29.3899  -43.6424  -46.7508
 XT2  C31   C  CH2   0  -0.459  29.2221  -42.3062  -46.0415
 XT2  C32   C  CH2   0  -0.446  29.3293  -41.1606  -47.0400
 XT2  C33   C  CH2   0  -0.465  28.3742  -41.3595  -48.2084
 XT2  C34   C  CT    0   0.540  28.5261  -42.7447  -48.8298
 XT2  C35   C  CH1   0  -0.266  27.3911  -43.0948  -49.8100
 XT2  C36   C  CH2   0  -0.445  27.6993  -44.4230  -50.5100
 XT2  C37   C  CH2   0  -0.462  29.0867  -44.3979  -51.1399
 XT2  C38   C  CH2   0  -0.191  30.1213  -43.9773  -50.1132
 XT2  C40   C  CH3   0  -0.676  29.3995  -46.1557  -46.6609
 XT2  C41   C  C2    0  -0.595  32.5737  -44.2805  -42.4600
 XT2  C42   C  CH3   0  -0.666  38.0600  -48.8678  -36.2055
 XT2  C43   C  CH3   0  -0.716  35.7226  -45.9978  -32.1863
 XT2  C44   C  CH3   0  -0.675  35.1276  -42.8857  -39.7971
 XT2  C45   C  CH3   0  -0.677  27.1356  -41.9799  -50.8224
 XT2  HO1   H  HOH1  0   0.484  37.7050  -45.9657  -39.1186
 XT2  H3    H  HCH2  0   0.250  33.1046  -43.7437  -38.1900
 XT2  H3A   H  HCH2  0   0.255  33.2990  -44.7643  -39.5896
 XT2  HO3   H  HOH1  0   0.452  35.0484  -43.0848  -37.0858
 XT2  H4    H  HCH1  0   0.222  34.0879  -46.6388  -38.1746
 XT2  H5    H  HCH2  0   0.227  31.4204  -45.3652  -37.4545
 XT2  H5A   H  HCH2  0   0.245  31.7304  -46.4719  -38.7817
 XT2  HO5   H  HOH1  0   0.445  32.4262  -47.8858  -33.7012
 XT2  H6    H  HCH2  0   0.243  30.7387  -47.6334  -36.7722
 XT2  H6A   H  HCH2  0   0.228  32.3176  -48.2796  -37.1996
 XT2  H7    H  HCH1  0   0.205  31.7435  -46.1563  -35.0875
 XT2  H9    H  H     0   0.250  33.6091  -45.2743  -33.7291
 XT2  H11   H  HCH2  0   0.251  37.2488  -47.2352  -34.0115
 XT2  H11A  H  HCH2  0   0.249  36.0711  -48.4853  -33.6750
 XT2  HO11  H  HOH1  0   0.453  28.0244  -46.6155  -44.0475
 XT2  H12   H  HCH1  0   0.210  36.3280  -46.7425  -36.1691
 XT2  H13   H  HCH1  0   0.241  36.1427  -49.7598  -35.8133
 XT2  H14   H  H     0   0.236  36.4869  -48.0755  -38.3649
 XT2  H15   H  H     0   0.237  34.9376  -50.6359  -37.7473
 XT2  H16   H  HCR5  0   0.225  35.3184  -48.8125  -40.2015
 XT2  H17   H  HCH2  0   0.248  35.9826  -50.7567  -41.2888
 XT2  H17A  H  HCH2  0   0.245  35.4063  -51.8014  -40.0018
 XT2  H18   H  HCH2  0   0.249  33.9478  -51.2516  -42.4463
 XT2  H18A  H  HCH2  0   0.249  33.3450  -52.0934  -41.0282
 XT2  H20   H  HCH2  0   0.241  31.1461  -50.7440  -41.7908
 XT2  H20A  H  HCH2  0   0.250  31.3090  -50.9972  -40.0631
 XT2  H21   H  HCH2  0   0.249  29.5903  -49.2302  -40.6555
 XT2  H21A  H  HCH2  0   0.246  30.8663  -48.6042  -39.6190
 XT2  H22   H  HCH1  0   0.222  30.7218  -48.3708  -42.6501
 XT2  H23   H  HCH1  0   0.227  32.8325  -47.3401  -40.7089
 XT2  H24   H  HCH1  0   0.244  32.6229  -47.1632  -43.7359
 XT2  H26   H  HCH1  0   0.254  30.1359  -44.8381  -41.8911
 XT2  H27   H  HCH1  0   0.216  30.2440  -46.8898  -44.1449
 XT2  H28   H  HCH2  0   0.234  29.7400  -43.8981  -44.0429
 XT2  H28A  H  HCH2  0   0.229  31.0387  -44.7200  -44.8870
 XT2  H29   H  HCH1  0   0.216  28.0755  -44.8428  -45.5869
 XT2  H30   H  HCH1  0   0.194  30.4220  -43.7059  -47.1295
 XT2  H31   H  HCH2  0   0.216  28.2509  -42.2810  -45.5344
 XT2  H31A  H  HCH2  0   0.238  29.9871  -42.1877  -45.2728
 XT2  H32   H  HCH2  0   0.234  29.1150  -40.2099  -46.5478
 XT2  H32A  H  HCH2  0   0.221  30.3575  -41.0934  -47.4053
 XT2  H33   H  HCH2  0   0.228  27.3412  -41.2545  -47.8614
 XT2  H33A  H  HCH2  0   0.241  28.5329  -40.5878  -48.9633
 XT2  H35   H  HCH1  0   0.232  26.4805  -43.2157  -49.2146
 XT2  H36   H  HCH2  0   0.233  27.6367  -45.2482  -49.7963
 XT2  H36A  H  HCH2  0   0.229  26.9383  -44.6174  -51.2699
 XT2  H37   H  HCH2  0   0.234  29.3509  -45.3832  -51.5311
 XT2  H37A  H  HCH2  0   0.224  29.1074  -43.7104  -51.9902
 XT2  H38   H  HCH2  0   0.228  31.0908  -43.8048  -50.5837
 XT2  H38A  H  HCH2  0   0.206  30.2600  -44.7751  -49.3735
 XT2  H40   H  HCH3  0   0.245  28.8443  -46.1723  -47.5971
 XT2  H40A  H  HCH3  0   0.216  30.4621  -46.2509  -46.8985
 XT2  H40B  H  HCH3  0   0.228  29.1090  -47.0482  -46.1050
 XT2  H41   H  H     0   0.246  31.9518  -43.4147  -42.2709
 XT2  H41A  H  H     0   0.243  33.6270  -44.0921  -42.6176
 XT2  H42   H  HCH3  0   0.241  38.4840  -49.7335  -36.7139
 XT2  H42A  H  HCH3  0   0.223  38.4865  -47.9724  -36.6631
 XT2  H42B  H  HCH3  0   0.240  38.3904  -48.9030  -35.1673
 XT2  H43   H  HCH3  0   0.240  35.8110  -46.8304  -31.4841
 XT2  H43A  H  HCH3  0   0.241  36.7041  -45.5202  -32.2278
 XT2  H43B  H  HCH3  0   0.243  35.0097  -45.2827  -31.7776
 XT2  H44   H  HCH3  0   0.245  34.4767  -42.0858  -39.4399
 XT2  H44A  H  HCH3  0   0.248  36.1271  -42.4712  -39.9351
 XT2  H44B  H  HCH3  0   0.241  34.7538  -43.2144  -40.7647
 XT2  H45   H  HCH3  0   0.231  26.3963  -42.3045  -51.5562
 XT2  H45A  H  HCH3  0   0.235  26.7429  -41.0817  -50.3466
 XT2  H45B  H  HCH3  0   0.223  28.0358  -41.6954  -51.3684
 XT2  HO10  H  HOH1  0   0.450  34.5738  -46.1625  -41.9625

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
 XT2  O2   C1    double  1.210  0.020  1.210
 XT2  C1   C2    single  1.523  0.020  1.523
 XT2  C1   O1    single  1.319  0.020  1.319
 XT2  O1   HO1   single  0.850  0.020  0.980
 XT2  C44  C2    single  1.536  0.020  1.536
 XT2  C2   C3    single  1.537  0.020  1.537
 XT2  C2   O3    single  1.403  0.020  1.403
 XT2  C3   C4    single  1.520  0.020  1.520
 XT2  C3   H3    single  0.970  0.020  1.090
 XT2  C3   H3A   single  0.970  0.020  1.090
 XT2  O3   HO3   single  0.850  0.020  0.980
 XT2  C4   C5    single  1.522  0.020  1.522
 XT2  C4   O4    single  1.422  0.020  1.422
 XT2  C4   H4    single  0.970  0.020  1.090
 XT2  O4   C8    single  1.409  0.020  1.409
 XT2  C5   C6    single  1.522  0.020  1.522
 XT2  C5   H5    single  0.970  0.020  1.090
 XT2  C5   H5A   single  0.970  0.020  1.090
 XT2  C7   O5    single  1.403  0.020  1.403
 XT2  O5   HO5   single  0.850  0.020  0.980
 XT2  C6   C7    single  1.519  0.020  1.519
 XT2  C6   H6    single  0.970  0.020  1.090
 XT2  C6   H6A   single  0.970  0.020  1.090
 XT2  C12  O6    single  1.417  0.020  1.417
 XT2  O6   C8    single  1.391  0.020  1.391
 XT2  C8   C7    single  1.545  0.020  1.545
 XT2  C7   H7    single  0.970  0.020  1.090
 XT2  C19  O7    single  1.398  0.020  1.398
 XT2  C16  O7    single  1.428  0.020  1.428
 XT2  C8   C9    single  1.502  0.020  1.502
 XT2  O8   C23   single  1.409  0.020  1.409
 XT2  O8   C19   single  1.416  0.020  1.416
 XT2  C9   C10   double  1.331  0.020  1.331
 XT2  C9   H9    single  0.930  0.020  1.080
 XT2  C26  O9    single  1.416  0.020  1.416
 XT2  C22  O9    single  1.406  0.020  1.406
 XT2  C11  C10   single  1.502  0.020  1.502
 XT2  C10  C43   single  1.495  0.020  1.495
 XT2  O10  C24   single  1.397  0.020  1.397
 XT2  O10  HO10  single  0.850  0.020  0.980
 XT2  C12  C11   single  1.519  0.020  1.519
 XT2  C11  H11   single  0.970  0.020  1.090
 XT2  C11  H11A  single  0.970  0.020  1.090
 XT2  C27  O11   single  1.412  0.020  1.412
 XT2  O11  HO11  single  0.850  0.020  0.980
 XT2  C13  C12   single  1.532  0.020  1.532
 XT2  C12  H12   single  0.970  0.020  1.090
 XT2  C34  O12   single  1.407  0.020  1.407
 XT2  O12  C30   single  1.422  0.020  1.422
 XT2  C14  C13   single  1.496  0.020  1.496
 XT2  C13  C42   single  1.528  0.020  1.528
 XT2  C13  H13   single  0.970  0.020  1.090
 XT2  C38  O13   single  1.419  0.020  1.419
 XT2  O13  C34   single  1.408  0.020  1.408
 XT2  C15  C14   double  1.326  0.020  1.326
 XT2  C14  H14   single  0.930  0.020  1.080
 XT2  C16  C15   single  1.490  0.020  1.490
 XT2  C15  H15   single  0.930  0.020  1.080
 XT2  C17  C16   single  1.540  0.020  1.540
 XT2  C16  H16   single  0.970  0.020  1.090
 XT2  C18  C17   single  1.534  0.020  1.534
 XT2  C17  H17   single  0.970  0.020  1.090
 XT2  C17  H17A  single  0.970  0.020  1.090
 XT2  C18  C19   single  1.528  0.020  1.528
 XT2  C18  H18   single  0.970  0.020  1.090
 XT2  C18  H18A  single  0.970  0.020  1.090
 XT2  C20  C19   single  1.522  0.020  1.522
 XT2  C20  C21   single  1.526  0.020  1.526
 XT2  C20  H20   single  0.970  0.020  1.090
 XT2  C20  H20A  single  0.970  0.020  1.090
 XT2  C22  C21   single  1.516  0.020  1.516
 XT2  C21  H21   single  0.970  0.020  1.090
 XT2  C21  H21A  single  0.970  0.020  1.090
 XT2  C22  C23   single  1.527  0.020  1.527
 XT2  C22  H22   single  0.970  0.020  1.090
 XT2  C24  C23   single  1.526  0.020  1.526
 XT2  C23  H23   single  0.970  0.020  1.090
 XT2  C24  C25   single  1.514  0.020  1.514
 XT2  C24  H24   single  0.970  0.020  1.090
 XT2  C41  C25   double  1.328  0.020  1.328
 XT2  C25  C26   single  1.510  0.020  1.510
 XT2  C27  C26   single  1.539  0.020  1.539
 XT2  C26  H26   single  0.970  0.020  1.090
 XT2  C28  C27   single  1.528  0.020  1.528
 XT2  C27  H27   single  0.970  0.020  1.090
 XT2  C29  C28   single  1.532  0.020  1.532
 XT2  C28  H28   single  0.970  0.020  1.090
 XT2  C28  H28A  single  0.970  0.020  1.090
 XT2  C30  C29   single  1.533  0.020  1.533
 XT2  C40  C29   single  1.529  0.020  1.529
 XT2  C29  H29   single  0.970  0.020  1.090
 XT2  C30  C31   single  1.522  0.020  1.522
 XT2  C30  H30   single  0.970  0.020  1.090
 XT2  C32  C31   single  1.523  0.020  1.523
 XT2  C31  H31   single  0.970  0.020  1.090
 XT2  C31  H31A  single  0.970  0.020  1.090
 XT2  C33  C32   single  1.522  0.020  1.522
 XT2  C32  H32   single  0.970  0.020  1.090
 XT2  C32  H32A  single  0.970  0.020  1.090
 XT2  C34  C33   single  1.526  0.020  1.526
 XT2  C33  H33   single  0.970  0.020  1.090
 XT2  C33  H33A  single  0.970  0.020  1.090
 XT2  C35  C34   single  1.540  0.020  1.540
 XT2  C45  C35   single  1.527  0.020  1.527
 XT2  C36  C35   single  1.533  0.020  1.533
 XT2  C35  H35   single  0.970  0.020  1.090
 XT2  C37  C36   single  1.524  0.020  1.524
 XT2  C36  H36   single  0.970  0.020  1.090
 XT2  C36  H36A  single  0.970  0.020  1.090
 XT2  C37  C38   single  1.517  0.020  1.517
 XT2  C37  H37   single  0.970  0.020  1.090
 XT2  C37  H37A  single  0.970  0.020  1.090
 XT2  C38  H38   single  0.970  0.020  1.090
 XT2  C38  H38A  single  0.970  0.020  1.090
 XT2  C40  H40   single  0.970  0.020  1.090
 XT2  C40  H40A  single  0.970  0.020  1.090
 XT2  C40  H40B  single  0.970  0.020  1.090
 XT2  C41  H41   single  0.930  0.020  1.080
 XT2  C41  H41A  single  0.930  0.020  1.080
 XT2  C42  H42   single  0.970  0.020  1.090
 XT2  C42  H42A  single  0.970  0.020  1.090
 XT2  C42  H42B  single  0.970  0.020  1.090
 XT2  C43  H43   single  0.970  0.020  1.090
 XT2  C43  H43A  single  0.970  0.020  1.090
 XT2  C43  H43B  single  0.970  0.020  1.090
 XT2  C44  H44   single  0.970  0.020  1.090
 XT2  C44  H44A  single  0.970  0.020  1.090
 XT2  C44  H44B  single  0.970  0.020  1.090
 XT2  C45  H45   single  0.970  0.020  1.090
 XT2  C45  H45A  single  0.970  0.020  1.090
 XT2  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
 XT2  O2    C1   C2    123.03  3.000
 XT2  C2    C1   O1    114.07  3.000
 XT2  O2    C1   O1    122.88  3.000
 XT2  HO1   O1   C1    109.65  3.000
 XT2  C44   C2   O3    110.12  3.000
 XT2  O3    C2   C3    113.08  3.000
 XT2  C44   C2   C3    108.89  3.000
 XT2  O3    C2   C1    107.81  3.000
 XT2  C3    C2   C1    109.82  3.000
 XT2  C44   C2   C1    106.94  3.000
 XT2  H3A   C3   H3    105.52  3.000
 XT2  H3A   C3   C4    107.33  3.000
 XT2  H3    C3   C4    109.22  3.000
 XT2  H3A   C3   C2    108.30  3.000
 XT2  H3    C3   C2    107.34  3.000
 XT2  C4    C3   C2    118.41  3.000
 XT2  HO3   O3   C2    108.09  3.000
 XT2  H4    C4   C5    108.03  3.000
 XT2  H4    C4   O4    109.81  3.000
 XT2  C5    C4   O4    110.34  3.000
 XT2  H4    C4   C3    109.53  3.000
 XT2  O4    C4   C3    108.62  3.000
 XT2  C5    C4   C3    110.50  3.000
 XT2  C8    O4   C4    116.23  3.000
 XT2  H5A   C5   H5    106.79  3.000
 XT2  H5A   C5   C6    110.71  3.000
 XT2  H5    C5   C6    109.85  3.000
 XT2  H5A   C5   C4    109.67  3.000
 XT2  H5    C5   C4    109.25  3.000
 XT2  C6    C5   C4    110.48  3.000
 XT2  HO5   O5   C7    108.57  3.000
 XT2  H6A   C6   H6    107.14  3.000
 XT2  H6A   C6   C7    110.34  3.000
 XT2  H6    C6   C7    109.57  3.000
 XT2  H6A   C6   C5    110.03  3.000
 XT2  H6    C6   C5    110.41  3.000
 XT2  C7    C6   C5    109.34  3.000
 XT2  C12   O6   C8    116.04  3.000
 XT2  H7    C7   C8    106.13  3.000
 XT2  H7    C7   C6    107.80  3.000
 XT2  C8    C7   C6    110.57  3.000
 XT2  H7    C7   O5    111.02  3.000
 XT2  C8    C7   O5    112.12  3.000
 XT2  C6    C7   O5    109.09  3.000
 XT2  C19   O7   C16   108.37  3.000
 XT2  C9    C8   C7    110.58  3.000
 XT2  C9    C8   O6    111.81  3.000
 XT2  C7    C8   O6    106.61  3.000
 XT2  C9    C8   O4    106.28  3.000
 XT2  C7    C8   O4    109.60  3.000
 XT2  O6    C8   O4    112.01  3.000
 XT2  C23   O8   C19   114.23  3.000
 XT2  H9    C9   C10   120.66  3.000
 XT2  H9    C9   C8    116.65  3.000
 XT2  C10   C9   C8    122.67  3.000
 XT2  C26   O9   C22   114.54  3.000
 XT2  C43   C10  C11   116.58  3.000
 XT2  C43   C10  C9    122.85  3.000
 XT2  C11   C10  C9    120.56  3.000
 XT2  HO10  O10  C24   109.19  3.000
 XT2  H11A  C11  H11   106.09  3.000
 XT2  H11A  C11  C12   110.96  3.000
 XT2  H11   C11  C12   110.04  3.000
 XT2  H11A  C11  C10   109.71  3.000
 XT2  H11   C11  C10   108.95  3.000
 XT2  C12   C11  C10   110.96  3.000
 XT2  HO11  O11  C27   108.76  3.000
 XT2  H12   C12  C13   108.13  3.000
 XT2  H12   C12  C11   108.75  3.000
 XT2  C13   C12  C11   114.13  3.000
 XT2  H12   C12  O6    109.89  3.000
 XT2  C13   C12  O6    106.67  3.000
 XT2  C11   C12  O6    109.22  3.000
 XT2  C34   O12  C30   117.90  3.000
 XT2  H13   C13  C42   108.95  3.000
 XT2  H13   C13  C14   109.31  3.000
 XT2  C42   C13  C14   110.64  3.000
 XT2  H13   C13  C12   108.19  3.000
 XT2  C42   C13  C12   111.25  3.000
 XT2  C14   C13  C12   108.46  3.000
 XT2  C38   O13  C34   115.46  3.000
 XT2  H14   C14  C15   118.58  3.000
 XT2  H14   C14  C13   115.19  3.000
 XT2  C15   C14  C13   126.19  3.000
 XT2  H15   C15  C16   116.58  3.000
 XT2  H15   C15  C14   120.39  3.000
 XT2  C16   C15  C14   123.00  3.000
 XT2  H16   C16  C17   109.91  3.000
 XT2  H16   C16  C15   109.03  3.000
 XT2  C17   C16  C15   115.73  3.000
 XT2  H16   C16  O7    109.68  3.000
 XT2  C17   C16  O7    104.74  3.000
 XT2  C15   C16  O7    107.56  3.000
 XT2  H17A  C17  H17   107.23  3.000
 XT2  H17A  C17  C18   111.07  3.000
 XT2  H17   C17  C18   112.62  3.000
 XT2  H17A  C17  C16   110.96  3.000
 XT2  H17   C17  C16   110.69  3.000
 XT2  C18   C17  C16   104.32  3.000
 XT2  H18A  C18  H18   107.27  3.000
 XT2  H18A  C18  C19   109.31  3.000
 XT2  H18   C18  C19   111.60  3.000
 XT2  H18A  C18  C17   110.97  3.000
 XT2  H18   C18  C17   113.60  3.000
 XT2  C19   C18  C17   104.07  3.000
 XT2  C20   C19  C18   115.06  3.000
 XT2  C20   C19  O8    110.57  3.000
 XT2  C18   C19  O8    107.05  3.000
 XT2  C20   C19  O7    109.05  3.000
 XT2  C18   C19  O7    104.72  3.000
 XT2  O8    C19  O7    110.20  3.000
 XT2  H20A  C20  H20   106.76  3.000
 XT2  H20A  C20  C21   110.82  3.000
 XT2  H20   C20  C21   109.69  3.000
 XT2  H20A  C20  C19   109.39  3.000
 XT2  H20   C20  C19   107.97  3.000
 XT2  C21   C20  C19   112.02  3.000
 XT2  H21A  C21  H21   107.19  3.000
 XT2  H21A  C21  C22   109.72  3.000
 XT2  H21   C21  C22   110.32  3.000
 XT2  H21A  C21  C20   110.37  3.000
 XT2  H21   C21  C20   110.13  3.000
 XT2  C22   C21  C20   109.09  3.000
 XT2  H22   C22  C23   107.82  3.000
 XT2  H22   C22  C21   107.99  3.000
 XT2  C23   C22  C21   109.91  3.000
 XT2  H22   C22  O9    111.19  3.000
 XT2  C23   C22  O9    110.32  3.000
 XT2  C21   C22  O9    109.56  3.000
 XT2  H23   C23  C24   107.92  3.000
 XT2  H23   C23  C22   108.43  3.000
 XT2  C24   C23  C22   110.10  3.000
 XT2  H23   C23  O8    110.89  3.000
 XT2  C24   C23  O8    109.24  3.000
 XT2  C22   C23  O8    110.23  3.000
 XT2  H24   C24  C25   108.39  3.000
 XT2  H24   C24  C23   107.83  3.000
 XT2  C25   C24  C23   107.42  3.000
 XT2  H24   C24  O10   106.03  3.000
 XT2  C25   C24  O10   113.93  3.000
 XT2  C23   C24  O10   113.00  3.000
 XT2  C41   C25  C26   121.36  3.000
 XT2  C26   C25  C24   115.95  3.000
 XT2  C41   C25  C24   122.68  3.000
 XT2  H26   C26  C27   107.03  3.000
 XT2  H26   C26  C25   108.38  3.000
 XT2  C27   C26  C25   113.12  3.000
 XT2  H26   C26  O9    105.11  3.000
 XT2  C27   C26  O9    112.13  3.000
 XT2  C25   C26  O9    110.61  3.000
 XT2  H27   C27  C28   108.67  3.000
 XT2  H27   C27  C26   109.63  3.000
 XT2  C28   C27  C26   110.45  3.000
 XT2  H27   C27  O11   110.21  3.000
 XT2  C28   C27  O11   112.06  3.000
 XT2  C26   C27  O11   105.79  3.000
 XT2  H28A  C28  H28   106.54  3.000
 XT2  H28A  C28  C29   108.76  3.000
 XT2  H28   C28  C29   109.58  3.000
 XT2  H28A  C28  C27   108.72  3.000
 XT2  H28   C28  C27   107.95  3.000
 XT2  C29   C28  C27   114.95  3.000
 XT2  H29   C29  C40   108.96  3.000
 XT2  H29   C29  C30   106.76  3.000
 XT2  C40   C29  C30   110.46  3.000
 XT2  H29   C29  C28   108.59  3.000
 XT2  C40   C29  C28   111.60  3.000
 XT2  C30   C29  C28   110.32  3.000
 XT2  H30   C30  C31   108.31  3.000
 XT2  H30   C30  C29   107.88  3.000
 XT2  C31   C30  C29   114.81  3.000
 XT2  H30   C30  O12   110.06  3.000
 XT2  C31   C30  O12   109.74  3.000
 XT2  C29   C30  O12   105.99  3.000
 XT2  H31A  C31  H31   107.03  3.000
 XT2  H31A  C31  C32   109.31  3.000
 XT2  H31   C31  C32   110.38  3.000
 XT2  H31A  C31  C30   110.27  3.000
 XT2  H31   C31  C30   109.48  3.000
 XT2  C32   C31  C30   110.31  3.000
 XT2  H32A  C32  H32   106.37  3.000
 XT2  H32A  C32  C33   109.98  3.000
 XT2  H32   C32  C33   109.67  3.000
 XT2  H32A  C32  C31   109.35  3.000
 XT2  H32   C32  C31   110.22  3.000
 XT2  C33   C32  C31   111.14  3.000
 XT2  H33A  C33  H33   106.78  3.000
 XT2  H33A  C33  C34   110.23  3.000
 XT2  H33   C33  C34   108.06  3.000
 XT2  H33A  C33  C32   110.33  3.000
 XT2  H33   C33  C32   109.65  3.000
 XT2  C34   C33  C32   111.64  3.000
 XT2  C35   C34  C33   113.09  3.000
 XT2  C35   C34  O13   111.02  3.000
 XT2  C33   C34  O13   106.48  3.000
 XT2  C35   C34  O12   105.21  3.000
 XT2  C33   C34  O12   110.11  3.000
 XT2  O13   C34  O12   111.02  3.000
 XT2  H35   C35  C45   107.58  3.000
 XT2  H35   C35  C36   108.66  3.000
 XT2  C45   C35  C36   111.31  3.000
 XT2  H35   C35  C34   106.97  3.000
 XT2  C36   C35  C34   109.85  3.000
 XT2  C45   C35  C34   112.29  3.000
 XT2  H36A  C36  H36   106.26  3.000
 XT2  H36A  C36  C37   110.46  3.000
 XT2  H36   C36  C37   109.54  3.000
 XT2  H36A  C36  C35   109.37  3.000
 XT2  H36   C36  C35   110.16  3.000
 XT2  C37   C36  C35   110.95  3.000
 XT2  H37A  C37  H37   106.49  3.000
 XT2  H37A  C37  C38   109.82  3.000
 XT2  H37   C37  C38   109.11  3.000
 XT2  H37A  C37  C36   110.43  3.000
 XT2  H37   C37  C36   110.69  3.000
 XT2  C38   C37  C36   110.23  3.000
 XT2  H38A  C38  H38   107.07  3.000
 XT2  H38A  C38  C37   109.94  3.000
 XT2  H38   C38  C37   110.97  3.000
 XT2  H38A  C38  O13   110.80  3.000
 XT2  H38   C38  O13   105.88  3.000
 XT2  C37   C38  O13   112.01  3.000
 XT2  H40B  C40  H40A  107.36  3.000
 XT2  H40B  C40  H40   106.85  3.000
 XT2  H40A  C40  H40   107.92  3.000
 XT2  H40B  C40  C29   112.20  3.000
 XT2  H40A  C40  C29   110.73  3.000
 XT2  H40   C40  C29   111.56  3.000
 XT2  H41A  C41  H41   116.46  3.000
 XT2  H41A  C41  C25   122.24  3.000
 XT2  H41   C41  C25   121.27  3.000
 XT2  H42B  C42  H42A  107.89  3.000
 XT2  H42B  C42  H42   107.51  3.000
 XT2  H42A  C42  H42   107.69  3.000
 XT2  H42B  C42  C13   112.03  3.000
 XT2  H42A  C42  C13   111.08  3.000
 XT2  H42   C42  C13   110.46  3.000
 XT2  H43B  C43  H43A  108.38  3.000
 XT2  H43B  C43  H43   108.18  3.000
 XT2  H43A  C43  H43   106.55  3.000
 XT2  H43B  C43  C10   112.14  3.000
 XT2  H43A  C43  C10   110.76  3.000
 XT2  H43   C43  C10   110.62  3.000
 XT2  H44B  C44  H44A  108.48  3.000
 XT2  H44B  C44  H44   107.91  3.000
 XT2  H44A  C44  H44   108.02  3.000
 XT2  H44B  C44  C2    111.92  3.000
 XT2  H44A  C44  C2    110.99  3.000
 XT2  H44   C44  C2    109.39  3.000
 XT2  H45B  C45  H45A  107.52  3.000
 XT2  H45B  C45  H45   107.47  3.000
 XT2  H45A  C45  H45   107.14  3.000
 XT2  H45B  C45  C35   112.59  3.000
 XT2  H45A  C45  C35   111.87  3.000
 XT2  H45   C45  C35   110.00  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
 XT2  CONST_01  HO1   O1   C1   C2    180.00   0.0  0
 XT2  CONST_02  HO1   O1   C1   O2      0.00   0.0  0
 XT2  Var_01    C7    C6   C5   C4     55.00  30.0  1
 XT2  Var_02    C11   C10  C9   C8      3.98  30.0  1
 XT2  Var_03    C12   C11  C10  C9     15.64  30.0  1
 XT2  Var_04    C36   C37  C38  O13   -53.09  30.0  1
 XT2  Var_05    C19   C18  C17  C16     5.89  30.0  1
 XT2  Var_06    C22   C21  C20  C19    51.94  30.0  1
 XT2  Var_07    C33   C32  C31  C30    52.84  30.0  1
 XT2  Var_08    C34   C33  C32  C31   -51.32  30.0  1
 XT2  Var_09    C37   C38  O13  C34    57.32  30.0  1
 XT2  Var_10    C38   C37  C36  C35    52.31  30.0  1
 XT2  Var_11    C43   C10  C9   C8   -176.86  30.0  1
 XT2  Var_12    C43   C10  C11  C12  -163.57  30.0  1
 XT2  Var_13    H6    C6   C5   C4    175.61  30.0  1
 XT2  Var_14    H6A   C6   C5   C4    -66.33  30.0  1
 XT2  Var_15    H5    C5   C6   C7    -65.60  30.0  1
 XT2  Var_16    H5A   C5   C6   C7    176.69  30.0  1
 XT2  Var_17    H11   C11  C10  C9    136.94  30.0  1
 XT2  Var_18    H11A  C11  C10  C9   -107.32  30.0  1
 XT2  Var_19    H9    C9   C10  C11  -177.75  30.0  1
 XT2  Var_20    H37   C37  C38  O13  -174.84  30.0  1
 XT2  Var_21    H37A  C37  C38  O13    68.79  30.0  1
 XT2  Var_22    H18   C18  C17  C16   127.47  30.0  1
 XT2  Var_23    H18A  C18  C17  C16  -111.56  30.0  1
 XT2  Var_24    H17   C17  C18  C19  -114.21  30.0  1
 XT2  Var_25    H17A  C17  C18  C19   125.49  30.0  1
 XT2  Var_26    H21   C21  C20  C19   173.16  30.0  1
 XT2  Var_27    H21A  C21  C20  C19   -68.68  30.0  1
 XT2  Var_28    H20   C20  C21  C22   -67.95  30.0  1
 XT2  Var_29    H20A  C20  C21  C22   174.43  30.0  1
 XT2  Var_30    H32   C32  C31  C30   174.64  30.0  1
 XT2  Var_31    H32A  C32  C31  C30   -68.77  30.0  1
 XT2  Var_32    H33   C33  C32  C31    68.40  30.0  1
 XT2  Var_33    H33A  C33  C32  C31  -174.26  30.0  1
 XT2  Var_34    H31   C31  C32  C33   -68.28  30.0  1
 XT2  Var_35    H31A  C31  C32  C33   174.25  30.0  1
 XT2  Var_36    H38   C38  O13  C34   178.41  30.0  1
 XT2  Var_37    H38A  C38  O13  C34   -65.84  30.0  1
 XT2  Var_38    H32   C32  C33  C34  -173.44  30.0  1
 XT2  Var_39    H32A  C32  C33  C34    69.92  30.0  1
 XT2  Var_40    H37   C37  C36  C35   173.11  30.0  1
 XT2  Var_41    H37A  C37  C36  C35   -69.21  30.0  1
 XT2  Var_42    H38   C38  C37  C36  -171.19  30.0  1
 XT2  Var_43    H38A  C38  C37  C36    70.56  30.0  1
 XT2  Var_44    H36   C36  C37  C38   -69.53  30.0  1
 XT2  Var_45    H36A  C36  C37  C38   173.76  30.0  1
 XT2  Var_46    H41   C41  C25  C24  -178.75   0.0  2
 XT2  Var_47    H41A  C41  C25  C24     2.98   0.0  2
 XT2  Var_48    H41   C41  C25  C26    -0.22   0.0  2
 XT2  Var_49    H41A  C41  C25  C26  -178.49   0.0  2
 XT2  Var_50    H43   C43  C10  C9    123.70  30.0  3
 XT2  Var_51    H43A  C43  C10  C9   -118.38  30.0  3
 XT2  Var_52    H43B  C43  C10  C9      2.84  30.0  3
 XT2  Var_53    H43   C43  C10  C11   -57.11  30.0  3
 XT2  Var_54    H43A  C43  C10  C11    60.80  30.0  3
 XT2  Var_55    H43B  C43  C10  C11  -177.98  30.0  3
 XT2  Var_56    H9    C9   C10  C43     1.40  30.0  1
 XT2  Var_57    H11   C11  C10  C43   -42.27  30.0  1
 XT2  Var_58    H11A  C11  C10  C43    73.47  30.0  1
 XT2  Var_59    C16   C15  C14  C13   175.37   0.0  2
 XT2  Var_60    H14   C14  C15  C16    -2.25   0.0  2
 XT2  Var_61    H15   C15  C14  C13    -2.53   0.0  2
 XT2  Var_62    H15   C15  C14  H14   179.85   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
 XT2  chir_01  C2   C44  C3   O3   positiv
 XT2  chir_02  C4   O4   C5   C3   negativ
 XT2  chir_03  C7   O5   C6   C8   positiv
 XT2  chir_04  C8   O6   C7   C9   negativ
 XT2  chir_05  C12  O6   C13  C11  positiv
 XT2  chir_06  C13  C12  C14  C42  negativ
 XT2  chir_07  C16  O7   C15  C17  negativ
 XT2  chir_08  C19  O8   C18  C20  positiv
 XT2  chir_09  C22  O9   C21  C23  positiv
 XT2  chir_10  C23  O8   C24  C22  negativ
 XT2  chir_11  C24  O10  C23  C25  negativ
 XT2  chir_12  C26  O9   C27  C25  positiv
 XT2  chir_13  C27  O11  C26  C28  positiv
 XT2  chir_14  C29  C40  C30  C28  positiv
 XT2  chir_15  C30  O12  C31  C29  negativ
 XT2  chir_16  C34  O13  C33  C35  negativ
 XT2  chir_17  C35  C34  C45  C36  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
 XT2  plan-1  C1    0.020
 XT2  plan-1  O1    0.020
 XT2  plan-1  C2    0.020
 XT2  plan-1  O2    0.020
 XT2  plan-1  HO1   0.020
 XT2  plan-2  C13   0.020
 XT2  plan-2  C14   0.020
 XT2  plan-2  C15   0.020
 XT2  plan-2  C16   0.020
 XT2  plan-2  H14   0.020
 XT2  plan-2  H15   0.020
 XT2  plan-3  C24   0.020
 XT2  plan-3  C25   0.020
 XT2  plan-3  C26   0.020
 XT2  plan-3  C41   0.020
 XT2  plan-3  H41   0.020
 XT2  plan-3  H41A  0.020

