# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 11:01:10 2022
#   Inital geometry file: a 385 line input string
#   Ligand name: (3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 SXN  SXN  "Salinixanthin"  ligand  162  70  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SXN
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
 SXN  O37   O  O     0  -0.449   -8.3730    0.8642  -3.6489
 SXN  C22   C  C     0   0.608   -8.6090    1.1978  -2.5152
 SXN  C23   C  CH2   0  -0.583   -9.3916    0.4000  -1.5086
 SXN  C24   C  CH2   0  -0.417   -9.8453   -0.9628  -2.0046
 SXN  C25   C  CH2   0  -0.416  -10.5627   -1.7380  -0.9062
 SXN  C26   C  CH2   0  -0.413  -11.0383   -3.1161  -1.3465
 SXN  C27   C  CH2   0  -0.411  -11.7232   -3.8856  -0.2238
 SXN  C28   C  CH2   0  -0.412  -12.2084   -5.2698  -0.6361
 SXN  C29   C  CH2   0  -0.411  -12.8752   -6.0266   0.5060
 SXN  C30   C  CH2   0  -0.412  -13.3607   -7.4176   0.1172
 SXN  C31   C  CH2   0  -0.409  -14.0155   -8.1621   1.2740
 SXN  C32   C  CH2   0  -0.421  -14.4888   -9.5640   0.9076
 SXN  C33   C  CH2   0  -0.394  -15.1210  -10.2934   2.0872
 SXN  C34   C  CH1   0  -0.230  -15.6926  -11.6764   1.7685
 SXN  C38   C  CH3   0  -0.659  -14.6248  -12.6369   1.2526
 SXN  C35   C  CH3   0  -0.651  -16.3792  -12.2595   2.9998
 SXN  O6'   O  O2    0  -0.463   -8.1891    2.3438  -1.9890
 SXN  C6'A  C  CH2   0  -0.187   -7.3816    3.2131  -2.7862
 SXN  C5'A  C  CH1   0  -0.044   -7.0019    4.3758  -1.8984
 SXN  C4'A  C  CH1   0   0.031   -5.8924    5.2287  -2.4955
 SXN  O4'   O  OH1   0  -0.666   -6.2579    5.5714  -3.8070
 SXN  C3'A  C  CH1   0  -0.065   -5.6478    6.4592  -1.6001
 SXN  O3'   O  OH1   0  -0.676   -4.9391    6.0954  -0.4389
 SXN  C2'A  C  CH1   0   0.009   -6.9542    7.1909  -1.2615
 SXN  O2'   O  OH1   0  -0.664   -7.4050    7.8499  -2.4172
 SXN  O5'   O  O2    0  -0.494   -8.1731    5.1373  -1.6630
 SXN  C1'A  C  CH1   0   0.239   -8.0108    6.1939  -0.7620
 SXN  O1'   O  O2    0  -0.538   -7.5863    5.7513   0.4911
 SXN  C1'   C  CT    0   0.203   -8.5351    5.3151   1.4699
 SXN  C17'  C  CH3   0  -0.661   -9.1499    6.5382   2.1410
 SXN  C16'  C  CH3   0  -0.717   -9.6330    4.4255   0.8943
 SXN  C2'   C  CH1   0  -0.025   -7.6496    4.5392   2.4796
 SXN  O36   O  OH1   0  -0.660   -8.4067    4.0887   3.5830
 SXN  C3'   C  C1    0  -0.249   -6.8985    3.4175   1.8312
 SXN  C4'   C  C1    0  -0.291   -5.5639    3.3641   1.7545
 SXN  C5'   C  C     0   0.117   -4.7920    2.3022   1.1267
 SXN  C18'  C  CH3   0  -0.769   -5.5411    1.1544   0.5224
 SXN  C6'   C  C1    0  -0.291   -3.4423    2.4108   1.1264
 SXN  C7'   C  C1    0  -0.261   -2.4958    1.4906   0.5570
 SXN  C8'   C  C1    0  -0.286   -1.1605    1.6766   0.6490
 SXN  C9'   C  C     0   0.117   -0.1457    0.8109   0.0927
 SXN  C19'  C  CH3   0  -0.760   -0.5849   -0.3752  -0.7119
 SXN  C10'  C  C1    0  -0.296    1.1557    1.1214   0.3313
 SXN  C11'  C  C1    0  -0.256    2.3171    0.4193  -0.1320
 SXN  C12'  C  C1    0  -0.287    3.5723    0.7821   0.2215
 SXN  C13'  C  C     0   0.119    4.7878    0.1328  -0.2067
 SXN  C20'  C  CH3   0  -0.763    4.6833   -1.0156  -1.1653
 SXN  C14'  C  C1    0  -0.303    5.9676    0.5987   0.2857
 SXN  C15'  C  C1    0  -0.253    7.2799    0.1039   0.0012
 SXN  C15   C  C1    0  -0.255    8.3995    0.6176   0.5672
 SXN  C14   C  C1    0  -0.301    9.7116    0.1190   0.2870
 SXN  C13   C  C     0   0.118   10.8868    0.5533   0.8169
 SXN  C20   C  CH3   0  -0.763   10.9871    1.6655   1.8174
 SXN  C12   C  C1    0  -0.283   12.1024   -0.1009   0.3948
 SXN  C11   C  C1    0  -0.261   13.3489    0.2009   0.8247
 SXN  C10   C  C1    0  -0.294   14.5105   -0.5047   0.3638
 SXN  C9    C  C     0   0.116   15.8011   -0.2928   0.7254
 SXN  C19   C  CH3   0  -0.764   16.2392    0.7601   1.6965
 SXN  C8    C  C1    0  -0.253   16.8119   -1.1456   0.1302
 SXN  C7    C  C1    0  -0.326   18.1351   -1.0540   0.3501
 SXN  C6    C  C     0   0.186   19.1630   -1.8721  -0.2897
 SXN  C1    C  CT    0  -0.182   20.3910   -1.0887  -0.7502
 SXN  C17   C  CH3   0  -0.643   21.2997   -0.8483   0.4651
 SXN  C16   C  CH3   0  -0.640   19.9895    0.2644  -1.3494
 SXN  C5    C  C     0  -0.111   19.0597   -3.2214  -0.4103
 SXN  C18   C  CH3   0  -0.736   17.9093   -4.0353   0.1111
 SXN  C4    C  C     0   0.384   20.1350   -4.0101  -1.0461
 SXN  O21   O  O     0  -0.426   20.0133   -5.2127  -1.2072
 SXN  C3    C  CH2   0  -0.571   21.3991   -3.3034  -1.4467
 SXN  C2    C  CH2   0  -0.429   21.1304   -1.8658  -1.8379
 SXN  H23   H  HCH2  0   0.267   -8.7751    0.2924  -0.6098
 SXN  H23A  H  HCH2  0   0.276  -10.2532    0.9987  -1.1946
 SXN  H24   H  HCH2  0   0.226  -10.5092   -0.8463  -2.8652
 SXN  H24A  H  HCH2  0   0.225   -8.9831   -1.5386  -2.3521
 SXN  H25   H  HCH2  0   0.212   -9.8921   -1.8450  -0.0467
 SXN  H25A  H  HCH2  0   0.212  -11.4204   -1.1569  -0.5494
 SXN  H26   H  HCH2  0   0.209  -11.7271   -3.0124  -2.1917
 SXN  H26A  H  HCH2  0   0.208  -10.1853   -3.6952  -1.7172
 SXN  H27   H  HCH2  0   0.207  -11.0299   -3.9829   0.6188
 SXN  H27A  H  HCH2  0   0.207  -12.5722   -3.3019   0.1495
 SXN  H28   H  HCH2  0   0.207  -12.9114   -5.1760  -1.4709
 SXN  H28A  H  HCH2  0   0.206  -11.3624   -5.8543  -1.0148
 SXN  H29   H  HCH2  0   0.206  -12.1706   -6.1117   1.3406
 SXN  H29A  H  HCH2  0   0.206  -13.7210   -5.4406   0.8831
 SXN  H30   H  HCH2  0   0.206  -14.0711   -7.3367  -0.7129
 SXN  H30A  H  HCH2  0   0.206  -12.5163   -8.0046  -0.2614
 SXN  H31   H  HCH2  0   0.206  -13.3059   -8.2296   2.1062
 SXN  H31A  H  HCH2  0   0.206  -14.8643   -7.5779   1.6469
 SXN  H32   H  HCH2  0   0.205  -15.2107   -9.5021   0.0854
 SXN  H32A  H  HCH2  0   0.212  -13.6385  -10.1364   0.5242
 SXN  H33   H  HCH2  0   0.201  -14.3778  -10.3961   2.8874
 SXN  H33A  H  HCH2  0   0.210  -15.9230   -9.6696   2.4981
 SXN  H34   H  HCH1  0   0.208  -16.4488  -11.5548   0.9833
 SXN  H38   H  HCH3  0   0.224  -15.0411  -13.6317   1.0839
 SXN  H38A  H  HCH3  0   0.227  -14.1893  -12.3038   0.3098
 SXN  H38B  H  HCH3  0   0.210  -13.8111  -12.7373   1.9759
 SXN  H35   H  HCH3  0   0.222  -17.1785  -11.6086   3.3592
 SXN  H35A  H  HCH3  0   0.223  -16.8183  -13.2361   2.7880
 SXN  H35B  H  HCH3  0   0.211  -15.6658  -12.3882   3.8180
 SXN  H6'A  H  HCH2  0   0.246   -6.4796    2.6921  -3.1176
 SXN  H6AA  H  HCH2  0   0.252   -7.9322    3.5419  -3.6694
 SXN  H5'   H  HCH1  0   0.243   -6.6230    3.9547  -0.9571
 SXN  H4'A  H  HCH1  0   0.224   -4.9684    4.6306  -2.4831
 SXN  HO4'  H  HOH1  0   0.452   -5.6409    6.2304  -4.1396
 SXN  H3'A  H  HCH1  0   0.254   -5.0001    7.1578  -2.1422
 SXN  HO3'  H  HOH1  0   0.455   -5.5442    5.6575   0.1721
 SXN  H2'A  H  HCH1  0   0.237   -6.7505    7.9050  -0.4530
 SXN  HO2'  H  HOH1  0   0.455   -8.0567    8.5068  -2.1542
 SXN  H1'   H  HCH1  0   0.245   -8.9902    6.6857  -0.7076
 SXN  H17'  H  HCH3  0   0.236   -9.7033    7.1436   1.4203
 SXN  H17A  H  HCH3  0   0.237   -9.8491    6.2459   2.9231
 SXN  H17B  H  HCH3  0   0.234   -8.3814    7.1688   2.5915
 SXN  H16'  H  HCH3  0   0.251   -9.2437    3.5567   0.3654
 SXN  H16A  H  HCH3  0   0.238  -10.2780    4.0745   1.7010
 SXN  H16B  H  HCH3  0   0.246  -10.2781    4.9715   0.2053
 SXN  H2'   H  HCH1  0   0.246   -6.9279    5.2549   2.8893
 SXN  HO36  H  HOH1  0   0.449   -8.8893    3.2946   3.3306
 SXN  H3'   H  H     0   0.258   -7.4940    2.6095   1.4136
 SXN  H4'   H  H     0   0.245   -4.9878    4.1777   2.1901
 SXN  H18'  H  HCH3  0   0.237   -6.2609    1.5032  -0.2206
 SXN  H18A  H  HCH3  0   0.258   -4.8937    0.4332   0.0312
 SXN  H18B  H  HCH3  0   0.251   -6.1135    0.6192   1.2835
 SXN  H6'   H  H     0   0.241   -3.0131    3.2880   1.6043
 SXN  H7'   H  H     0   0.254   -2.8746    0.6164   0.0402
 SXN  H8'   H  H     0   0.241   -0.8014    2.5531   1.1831
 SXN  H19'  H  HCH3  0   0.248   -1.1589   -0.0632  -1.5870
 SXN  H19A  H  HCH3  0   0.256    0.2470   -0.9787  -1.0647
 SXN  H10'  H  H     0   0.242    1.3514    1.9979   0.9441
 SXN  H11'  H  H     0   0.255    2.1799   -0.4298  -0.7914
 SXN  H12'  H  H     0   0.242    3.6912    1.6298   0.8917
 SXN  H20'  H  HCH3  0   0.248    4.1859   -0.7078  -2.0871
 SXN  H20A  H  HCH3  0   0.259    5.6505   -1.4298  -1.4369
 SXN  H20B  H  HCH3  0   0.248    4.0880   -1.8268  -0.7411
 SXN  H14'  H  H     0   0.244    5.9202    1.4347   0.9789
 SXN  H15'  H  H     0   0.253    7.3893   -0.7212  -0.6951
 SXN  H15   H  H     0   0.253    8.2897    1.4405   1.2659
 SXN  H14   H  H     0   0.245    9.7614   -0.6985  -0.4278
 SXN  H20   H  HCH3  0   0.248   11.4459    1.3155   2.7443
 SXN  H20C  H  HCH3  0   0.248   11.6159    2.4749   1.4406
 SXN  H20D  H  HCH3  0   0.259   10.0215    2.0939   2.0720
 SXN  H12   H  H     0   0.243   11.9899   -0.9035  -0.3298
 SXN  H11   H  H     0   0.259   13.4803    0.9991   1.5458
 SXN  H10   H  H     0   0.244   14.3222   -1.2993  -0.3543
 SXN  H19   H  HCH3  0   0.248   16.7535    0.3148   2.5506
 SXN  H19B  H  HCH3  0   0.246   16.9435    1.4515   1.2283
 SXN  H19C  H  HCH3  0   0.259   15.4121    1.3486   2.0840
 SXN  H8    H  H     0   0.255   16.4449   -1.8924  -0.5666
 SXN  H7    H  H     0   0.264   18.5025   -0.2571   0.9894
 SXN  H17   H  HCH3  0   0.237   21.6368   -1.7807   0.9191
 SXN  H17C  H  HCH3  0   0.236   22.1830   -0.2798   0.1667
 SXN  H17D  H  HCH3  0   0.238   20.7876   -0.2728   1.2379
 SXN  H16   H  HCH3  0   0.231   19.5572    0.9412  -0.6129
 SXN  H16C  H  HCH3  0   0.235   20.8727    0.7553  -1.7632
 SXN  H16D  H  HCH3  0   0.233   19.2669    0.1400  -2.1574
 SXN  H18   H  HCH3  0   0.241   17.1926   -4.2772  -0.6773
 SXN  H18C  H  HCH3  0   0.245   18.2596   -4.9833   0.5174
 SXN  H18D  H  HCH3  0   0.246   17.3630   -3.5145   0.8943
 SXN  H3    H  HCH2  0   0.267   22.0860   -3.3521  -0.5946
 SXN  H3A   H  HCH2  0   0.266   21.8764   -3.8570  -2.2570
 SXN  H2    H  HCH2  0   0.239   20.5273   -1.8532  -2.7515
 SXN  H2A   H  HCH2  0   0.243   22.0663   -1.3548  -2.0764
 SXN  H92   H  HCH3  0   0.247   -1.2342   -1.0267  -0.1236

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
 SXN  O37   C22   double  1.205  0.020  1.205
 SXN  C22   O6'   single  1.329  0.020  1.329
 SXN  C23   C22   single  1.504  0.020  1.504
 SXN  C23   H23   single  0.970  0.020  1.090
 SXN  C23   H23A  single  0.970  0.020  1.090
 SXN  C24   C23   single  1.520  0.020  1.520
 SXN  C24   H24   single  0.970  0.020  1.090
 SXN  C24   H24A  single  0.970  0.020  1.090
 SXN  C25   C24   single  1.524  0.020  1.524
 SXN  C25   H25   single  0.970  0.020  1.090
 SXN  C25   H25A  single  0.970  0.020  1.090
 SXN  C26   C25   single  1.523  0.020  1.523
 SXN  C26   H26   single  0.970  0.020  1.090
 SXN  C26   H26A  single  0.970  0.020  1.090
 SXN  C27   C26   single  1.524  0.020  1.524
 SXN  C27   H27   single  0.970  0.020  1.090
 SXN  C27   H27A  single  0.970  0.020  1.090
 SXN  C28   C27   single  1.524  0.020  1.524
 SXN  C28   H28   single  0.970  0.020  1.090
 SXN  C28   H28A  single  0.970  0.020  1.090
 SXN  C29   C28   single  1.524  0.020  1.524
 SXN  C29   H29   single  0.970  0.020  1.090
 SXN  C29   H29A  single  0.970  0.020  1.090
 SXN  C30   C29   single  1.524  0.020  1.524
 SXN  C30   H30   single  0.970  0.020  1.090
 SXN  C30   H30A  single  0.970  0.020  1.090
 SXN  C31   C30   single  1.524  0.020  1.524
 SXN  C31   H31   single  0.970  0.020  1.090
 SXN  C31   H31A  single  0.970  0.020  1.090
 SXN  C32   C31   single  1.524  0.020  1.524
 SXN  C32   H32   single  0.970  0.020  1.090
 SXN  C32   H32A  single  0.970  0.020  1.090
 SXN  C33   C32   single  1.524  0.020  1.524
 SXN  C33   H33   single  0.970  0.020  1.090
 SXN  C33   H33A  single  0.970  0.020  1.090
 SXN  C34   C33   single  1.530  0.020  1.530
 SXN  C34   C38   single  1.526  0.020  1.526
 SXN  C34   H34   single  0.970  0.020  1.090
 SXN  C38   H38   single  0.970  0.020  1.090
 SXN  C38   H38A  single  0.970  0.020  1.090
 SXN  C38   H38B  single  0.970  0.020  1.090
 SXN  C35   C34   single  1.526  0.020  1.526
 SXN  C35   H35   single  0.970  0.020  1.090
 SXN  C35   H35A  single  0.970  0.020  1.090
 SXN  C35   H35B  single  0.970  0.020  1.090
 SXN  O6'   C6'A  single  1.429  0.020  1.429
 SXN  C6'A  C5'A  single  1.511  0.020  1.511
 SXN  C6'A  H6'A  single  0.970  0.020  1.090
 SXN  C6'A  H6AA  single  0.970  0.020  1.090
 SXN  C5'A  O5'   single  1.417  0.020  1.417
 SXN  C5'A  C4'A  single  1.521  0.020  1.521
 SXN  C5'A  H5'   single  0.970  0.020  1.090
 SXN  C4'A  C3'A  single  1.541  0.020  1.541
 SXN  C4'A  H4'A  single  0.970  0.020  1.090
 SXN  O4'   C4'A  single  1.404  0.020  1.404
 SXN  O4'   HO4'  single  0.850  0.020  0.980
 SXN  C3'A  C2'A  single  1.535  0.020  1.535
 SXN  C3'A  O3'   single  1.408  0.020  1.408
 SXN  C3'A  H3'A  single  0.970  0.020  1.090
 SXN  O3'   HO3'  single  0.850  0.020  0.980
 SXN  C2'A  O2'   single  1.405  0.020  1.405
 SXN  C2'A  H2'A  single  0.970  0.020  1.090
 SXN  O2'   HO2'  single  0.850  0.020  0.980
 SXN  O5'   C1'A  single  1.398  0.020  1.398
 SXN  C1'A  C2'A  single  1.536  0.020  1.536
 SXN  C1'A  O1'   single  1.395  0.020  1.395
 SXN  C1'A  H1'   single  0.970  0.020  1.090
 SXN  C1'   O1'   single  1.431  0.020  1.431
 SXN  C1'   C17'  single  1.525  0.020  1.525
 SXN  C17'  H17'  single  0.970  0.020  1.090
 SXN  C17'  H17A  single  0.970  0.020  1.090
 SXN  C17'  H17B  single  0.970  0.020  1.090
 SXN  C16'  C1'   single  1.526  0.020  1.526
 SXN  C16'  H16'  single  0.970  0.020  1.090
 SXN  C16'  H16A  single  0.970  0.020  1.090
 SXN  C16'  H16B  single  0.970  0.020  1.090
 SXN  C2'   C1'   single  1.551  0.020  1.551
 SXN  C2'   O36   single  1.412  0.020  1.412
 SXN  C2'   H2'   single  0.970  0.020  1.090
 SXN  O36   HO36  single  0.850  0.020  0.980
 SXN  C3'   C2'   single  1.498  0.020  1.498
 SXN  C3'   H3'   single  0.930  0.020  1.080
 SXN  C4'   C3'   double  1.338  0.020  1.338
 SXN  C4'   H4'   single  0.930  0.020  1.080
 SXN  C5'   C4'   single  1.455  0.020  1.455
 SXN  C18'  C5'   single  1.498  0.020  1.498
 SXN  C18'  H18'  single  0.970  0.020  1.090
 SXN  C18'  H18A  single  0.970  0.020  1.090
 SXN  C18'  H18B  single  0.970  0.020  1.090
 SXN  C6'   C5'   double  1.354  0.020  1.354
 SXN  C6'   H6'   single  0.930  0.020  1.080
 SXN  C7'   C6'   single  1.438  0.020  1.438
 SXN  C7'   H7'   single  0.930  0.020  1.080
 SXN  C8'   C7'   double  1.351  0.020  1.351
 SXN  C8'   H8'   single  0.930  0.020  1.080
 SXN  C9'   C8'   single  1.445  0.020  1.445
 SXN  C19'  C9'   single  1.499  0.020  1.499
 SXN  C19'  H19'  single  0.970  0.020  1.090
 SXN  C19'  H19A  single  0.970  0.020  1.090
 SXN  C10'  C9'   double  1.359  0.020  1.359
 SXN  C10'  H10'  single  0.930  0.020  1.080
 SXN  C11'  C10'  single  1.434  0.020  1.434
 SXN  C11'  H11'  single  0.930  0.020  1.080
 SXN  C12'  C11'  double  1.353  0.020  1.353
 SXN  C12'  H12'  single  0.930  0.020  1.080
 SXN  C13'  C12'  single  1.443  0.020  1.443
 SXN  C20'  C13'  single  1.499  0.020  1.499
 SXN  C20'  H20'  single  0.970  0.020  1.090
 SXN  C20'  H20A  single  0.970  0.020  1.090
 SXN  C20'  H20B  single  0.970  0.020  1.090
 SXN  C14'  C13'  double  1.361  0.020  1.361
 SXN  C14'  H14'  single  0.930  0.020  1.080
 SXN  C15'  C14'  single  1.431  0.020  1.431
 SXN  C15'  C15   double  1.356  0.020  1.356
 SXN  C15'  H15'  single  0.930  0.020  1.080
 SXN  C15   H15   single  0.930  0.020  1.080
 SXN  C14   C15   single  1.431  0.020  1.431
 SXN  C14   C13   double  1.360  0.020  1.360
 SXN  C14   H14   single  0.930  0.020  1.080
 SXN  C13   C20   single  1.499  0.020  1.499
 SXN  C20   H20   single  0.970  0.020  1.090
 SXN  C20   H20C  single  0.970  0.020  1.090
 SXN  C20   H20D  single  0.970  0.020  1.090
 SXN  C12   C13   single  1.444  0.020  1.444
 SXN  C12   H12   single  0.930  0.020  1.080
 SXN  C11   C12   double  1.353  0.020  1.353
 SXN  C11   H11   single  0.930  0.020  1.080
 SXN  C10   C11   single  1.435  0.020  1.435
 SXN  C10   H10   single  0.930  0.020  1.080
 SXN  C9    C10   double  1.357  0.020  1.357
 SXN  C9    C19   single  1.498  0.020  1.498
 SXN  C19   H19   single  0.970  0.020  1.090
 SXN  C19   H19B  single  0.970  0.020  1.090
 SXN  C19   H19C  single  0.970  0.020  1.090
 SXN  C8    C9    single  1.450  0.020  1.450
 SXN  C8    H8    single  0.930  0.020  1.080
 SXN  C7    C8    double  1.344  0.020  1.344
 SXN  C7    H7    single  0.930  0.020  1.080
 SXN  C6    C7    single  1.461  0.020  1.461
 SXN  C6    C1    single  1.528  0.020  1.528
 SXN  C1    C16   single  1.533  0.020  1.533
 SXN  C17   C1    single  1.536  0.020  1.536
 SXN  C17   H17   single  0.970  0.020  1.090
 SXN  C17   H17C  single  0.970  0.020  1.090
 SXN  C17   H17D  single  0.970  0.020  1.090
 SXN  C16   H16   single  0.970  0.020  1.090
 SXN  C16   H16C  single  0.970  0.020  1.090
 SXN  C16   H16D  single  0.970  0.020  1.090
 SXN  C5    C6    double  1.359  0.020  1.359
 SXN  C5    C18   single  1.503  0.020  1.503
 SXN  C18   H18   single  0.970  0.020  1.090
 SXN  C18   H18C  single  0.970  0.020  1.090
 SXN  C18   H18D  single  0.970  0.020  1.090
 SXN  C4    C5    single  1.477  0.020  1.477
 SXN  O21   C4    double  1.219  0.020  1.219
 SXN  C3    C4    single  1.503  0.020  1.503
 SXN  C3    C2    single  1.514  0.020  1.514
 SXN  C3    H3    single  0.970  0.020  1.090
 SXN  C3    H3A   single  0.970  0.020  1.090
 SXN  C2    C1    single  1.528  0.020  1.528
 SXN  C2    H2    single  0.970  0.020  1.090
 SXN  C2    H2A   single  0.970  0.020  1.090
 SXN  C19'  H92   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
 SXN  O6'   C22   C23   110.91  3.000
 SXN  C23   C22   O37   125.77  3.000
 SXN  O6'   C22   O37   123.32  3.000
 SXN  H23A  C23   H23   105.14  3.000
 SXN  H23A  C23   C24   110.43  3.000
 SXN  H23   C23   C24   110.35  3.000
 SXN  C24   C23   C22   114.37  3.000
 SXN  H23A  C23   C22   108.14  3.000
 SXN  H23   C23   C22   107.96  3.000
 SXN  H24A  C24   H24   106.55  3.000
 SXN  H24A  C24   C25   109.42  3.000
 SXN  H24   C24   C25   109.62  3.000
 SXN  C25   C24   C23   111.19  3.000
 SXN  H24A  C24   C23   109.91  3.000
 SXN  H24   C24   C23   110.04  3.000
 SXN  H25A  C25   H25   106.00  3.000
 SXN  H25A  C25   C26   109.25  3.000
 SXN  H25   C25   C26   109.25  3.000
 SXN  C26   C25   C24   113.51  3.000
 SXN  H25A  C25   C24   109.48  3.000
 SXN  H25   C25   C24   109.08  3.000
 SXN  H26A  C26   H26   106.17  3.000
 SXN  H26A  C26   C27   109.41  3.000
 SXN  H26   C26   C27   109.50  3.000
 SXN  C27   C26   C25   112.60  3.000
 SXN  H26A  C26   C25   109.45  3.000
 SXN  H26   C26   C25   109.50  3.000
 SXN  H27A  C27   H27   106.00  3.000
 SXN  H27A  C27   C28   109.23  3.000
 SXN  H27   C27   C28   109.21  3.000
 SXN  C28   C27   C26   113.74  3.000
 SXN  H27A  C27   C26   109.28  3.000
 SXN  H27   C27   C26   109.09  3.000
 SXN  H28A  C28   H28   106.12  3.000
 SXN  H28A  C28   C29   109.39  3.000
 SXN  H28   C28   C29   109.44  3.000
 SXN  C29   C28   C27   112.82  3.000
 SXN  H28A  C28   C27   109.41  3.000
 SXN  H28   C28   C27   109.44  3.000
 SXN  H29A  C29   H29   106.01  3.000
 SXN  H29A  C29   C30   109.27  3.000
 SXN  H29   C29   C30   109.17  3.000
 SXN  C30   C29   C28   113.68  3.000
 SXN  H29A  C29   C28   109.28  3.000
 SXN  H29   C29   C28   109.16  3.000
 SXN  H30A  C30   H30   106.11  3.000
 SXN  H30A  C30   C31   109.37  3.000
 SXN  H30   C30   C31   109.43  3.000
 SXN  C31   C30   C29   112.91  3.000
 SXN  H30A  C30   C29   109.37  3.000
 SXN  H30   C30   C29   109.42  3.000
 SXN  H31A  C31   H31   106.02  3.000
 SXN  H31A  C31   C32   109.36  3.000
 SXN  H31   C31   C32   109.09  3.000
 SXN  C32   C31   C30   113.60  3.000
 SXN  H31A  C31   C30   109.32  3.000
 SXN  H31   C31   C30   109.18  3.000
 SXN  H32A  C32   H32   106.17  3.000
 SXN  H32A  C32   C33   110.07  3.000
 SXN  H32   C32   C33   109.54  3.000
 SXN  C33   C32   C31   112.51  3.000
 SXN  H32A  C32   C31   108.90  3.000
 SXN  H32   C32   C31   109.45  3.000
 SXN  H33A  C33   H33   106.00  3.000
 SXN  H33A  C33   C34   108.62  3.000
 SXN  H33   C33   C34   108.69  3.000
 SXN  C34   C33   C32   115.23  3.000
 SXN  H33A  C33   C32   108.74  3.000
 SXN  H33   C33   C32   109.17  3.000
 SXN  H34   C34   C35   108.05  3.000
 SXN  C35   C34   C38   110.31  3.000
 SXN  H34   C34   C38   108.07  3.000
 SXN  C35   C34   C33   110.21  3.000
 SXN  H34   C34   C33   107.85  3.000
 SXN  C38   C34   C33   112.21  3.000
 SXN  H38B  C38   H38A  107.62  3.000
 SXN  H38B  C38   H38   107.60  3.000
 SXN  H38A  C38   H38   107.28  3.000
 SXN  H38B  C38   C34   110.79  3.000
 SXN  H38A  C38   C34   112.30  3.000
 SXN  H38   C38   C34   111.04  3.000
 SXN  H35B  C35   H35A  107.61  3.000
 SXN  H35B  C35   H35   107.55  3.000
 SXN  H35A  C35   H35   107.62  3.000
 SXN  H35B  C35   C34   110.82  3.000
 SXN  H35A  C35   C34   111.50  3.000
 SXN  H35   C35   C34   111.55  3.000
 SXN  C6'A  O6'   C22   118.82  3.000
 SXN  H6AA  C6'A  H6'A  108.33  3.000
 SXN  H6AA  C6'A  C5'A  111.74  3.000
 SXN  H6'A  C6'A  C5'A  109.73  3.000
 SXN  H6AA  C6'A  O6'   110.46  3.000
 SXN  H6'A  C6'A  O6'   110.20  3.000
 SXN  C5'A  C6'A  O6'   106.39  3.000
 SXN  H5'   C5'A  O5'   110.42  3.000
 SXN  H5'   C5'A  C4'A  107.44  3.000
 SXN  O5'   C5'A  C4'A  111.52  3.000
 SXN  H5'   C5'A  C6'A  107.16  3.000
 SXN  C4'A  C5'A  C6'A  112.57  3.000
 SXN  O5'   C5'A  C6'A  107.66  3.000
 SXN  H4'A  C4'A  C3'A  107.10  3.000
 SXN  H4'A  C4'A  O4'   111.21  3.000
 SXN  C3'A  C4'A  O4'   112.90  3.000
 SXN  O4'   C4'A  C5'A  108.28  3.000
 SXN  H4'A  C4'A  C5'A  107.65  3.000
 SXN  C3'A  C4'A  C5'A  109.58  3.000
 SXN  HO4'  O4'   C4'A  108.86  3.000
 SXN  H3'A  C3'A  C2'A  107.95  3.000
 SXN  H3'A  C3'A  O3'   105.96  3.000
 SXN  C2'A  C3'A  O3'   111.68  3.000
 SXN  H3'A  C3'A  C4'A  108.38  3.000
 SXN  O3'   C3'A  C4'A  110.65  3.000
 SXN  C2'A  C3'A  C4'A  111.94  3.000
 SXN  HO3'  O3'   C3'A  108.89  3.000
 SXN  H2'A  C2'A  C1'A  108.08  3.000
 SXN  C1'A  C2'A  O2'   110.56  3.000
 SXN  H2'A  C2'A  O2'   111.12  3.000
 SXN  C1'A  C2'A  C3'A  110.35  3.000
 SXN  H2'A  C2'A  C3'A  108.34  3.000
 SXN  O2'   C2'A  C3'A  108.37  3.000
 SXN  HO2'  O2'   C2'A  108.23  3.000
 SXN  C1'A  O5'   C5'A  114.66  3.000
 SXN  H1'   C1'A  O1'   111.66  3.000
 SXN  H1'   C1'A  O5'   105.49  3.000
 SXN  O1'   C1'A  O5'   111.99  3.000
 SXN  H1'   C1'A  C2'A  109.83  3.000
 SXN  O1'   C1'A  C2'A  106.78  3.000
 SXN  O5'   C1'A  C2'A  111.15  3.000
 SXN  C1'   O1'   C1'A  120.61  3.000
 SXN  C2'   C1'   C16'  111.39  3.000
 SXN  C2'   C1'   C17'  110.18  3.000
 SXN  C16'  C1'   C17'  110.10  3.000
 SXN  C2'   C1'   O1'   102.66  3.000
 SXN  C16'  C1'   O1'   113.37  3.000
 SXN  C17'  C1'   O1'   108.90  3.000
 SXN  H17B  C17'  H17A  108.10  3.000
 SXN  H17B  C17'  H17'  108.00  3.000
 SXN  H17A  C17'  H17'  107.31  3.000
 SXN  H17B  C17'  C1'   111.17  3.000
 SXN  H17A  C17'  C1'   111.08  3.000
 SXN  H17'  C17'  C1'   111.02  3.000
 SXN  H16B  C16'  H16A  106.17  3.000
 SXN  H16B  C16'  H16'  107.70  3.000
 SXN  H16A  C16'  H16'  108.29  3.000
 SXN  H16B  C16'  C1'   111.84  3.000
 SXN  H16A  C16'  C1'   109.51  3.000
 SXN  H16'  C16'  C1'   113.03  3.000
 SXN  H2'   C2'   C3'   108.70  3.000
 SXN  C3'   C2'   O36   111.61  3.000
 SXN  H2'   C2'   O36   105.63  3.000
 SXN  C3'   C2'   C1'   112.29  3.000
 SXN  H2'   C2'   C1'   107.02  3.000
 SXN  O36   C2'   C1'   111.24  3.000
 SXN  HO36  O36   C2'   109.09  3.000
 SXN  H3'   C3'   C4'   119.65  3.000
 SXN  C4'   C3'   C2'   123.72  3.000
 SXN  H3'   C3'   C2'   116.63  3.000
 SXN  H4'   C4'   C5'   115.95  3.000
 SXN  C5'   C4'   C3'   125.67  3.000
 SXN  H4'   C4'   C3'   118.39  3.000
 SXN  C6'   C5'   C18'  124.04  3.000
 SXN  C6'   C5'   C4'   118.06  3.000
 SXN  C18'  C5'   C4'   117.90  3.000
 SXN  H18B  C18'  H18A  107.58  3.000
 SXN  H18B  C18'  H18'  106.57  3.000
 SXN  H18A  C18'  H18'  107.29  3.000
 SXN  H18B  C18'  C5'   110.88  3.000
 SXN  H18A  C18'  C5'   113.14  3.000
 SXN  H18'  C18'  C5'   111.06  3.000
 SXN  H6'   C6'   C7'   115.51  3.000
 SXN  C7'   C6'   C5'   127.23  3.000
 SXN  H6'   C6'   C5'   117.26  3.000
 SXN  H7'   C7'   C8'   119.27  3.000
 SXN  C8'   C7'   C6'   122.37  3.000
 SXN  H7'   C7'   C6'   118.36  3.000
 SXN  H8'   C8'   C9'   116.10  3.000
 SXN  C9'   C8'   C7'   125.81  3.000
 SXN  H8'   C8'   C7'   118.08  3.000
 SXN  C10'  C9'   C19'  123.75  3.000
 SXN  C10'  C9'   C8'   117.90  3.000
 SXN  C19'  C9'   C8'   118.35  3.000
 SXN  H92   C19'  H19A  107.38  3.000
 SXN  H92   C19'  H19'  106.84  3.000
 SXN  H19A  C19'  H19'  107.51  3.000
 SXN  H92   C19'  C9'   110.93  3.000
 SXN  H19A  C19'  C9'   112.91  3.000
 SXN  H19'  C19'  C9'   110.98  3.000
 SXN  H10'  C10'  C11'  115.53  3.000
 SXN  C11'  C10'  C9'   127.37  3.000
 SXN  H10'  C10'  C9'   117.10  3.000
 SXN  H11'  C11'  C12'  119.09  3.000
 SXN  C12'  C11'  C10'  122.37  3.000
 SXN  H11'  C11'  C10'  118.53  3.000
 SXN  H12'  C12'  C13'  116.21  3.000
 SXN  C13'  C12'  C11'  125.66  3.000
 SXN  H12'  C12'  C11'  118.13  3.000
 SXN  C14'  C13'  C20'  123.64  3.000
 SXN  C14'  C13'  C12'  117.96  3.000
 SXN  C20'  C13'  C12'  118.40  3.000
 SXN  H20B  C20'  H20A  107.41  3.000
 SXN  H20B  C20'  H20'  106.80  3.000
 SXN  H20A  C20'  H20'  107.57  3.000
 SXN  H20B  C20'  C13'  111.01  3.000
 SXN  H20A  C20'  C13'  112.94  3.000
 SXN  H20'  C20'  C13'  110.83  3.000
 SXN  H14'  C14'  C15'  115.63  3.000
 SXN  C15'  C14'  C13'  127.22  3.000
 SXN  H14'  C14'  C13'  117.15  3.000
 SXN  H15'  C15'  C15   118.21  3.000
 SXN  H15'  C15'  C14'  118.88  3.000
 SXN  C15   C15'  C14'  122.92  3.000
 SXN  H15   C15   C14   118.88  3.000
 SXN  C14   C15   C15'  122.92  3.000
 SXN  H15   C15   C15'  118.20  3.000
 SXN  H14   C14   C13   117.17  3.000
 SXN  H14   C14   C15   115.64  3.000
 SXN  C13   C14   C15   127.19  3.000
 SXN  C12   C13   C20   118.36  3.000
 SXN  C12   C13   C14   117.97  3.000
 SXN  C20   C13   C14   123.68  3.000
 SXN  H20D  C20   H20C  107.47  3.000
 SXN  H20D  C20   H20   107.51  3.000
 SXN  H20C  C20   H20   106.77  3.000
 SXN  H20D  C20   C13   112.92  3.000
 SXN  H20C  C20   C13   110.98  3.000
 SXN  H20   C20   C13   110.90  3.000
 SXN  H12   C12   C11   118.16  3.000
 SXN  C11   C12   C13   125.59  3.000
 SXN  H12   C12   C13   116.25  3.000
 SXN  H11   C11   C10   118.54  3.000
 SXN  C10   C11   C12   122.28  3.000
 SXN  H11   C11   C12   119.18  3.000
 SXN  H10   C10   C9    117.05  3.000
 SXN  C9    C10   C11   127.40  3.000
 SXN  H10   C10   C11   115.55  3.000
 SXN  C8    C9    C19   118.39  3.000
 SXN  C8    C9    C10   117.50  3.000
 SXN  C19   C9    C10   124.11  3.000
 SXN  H19C  C19   H19B  107.51  3.000
 SXN  H19C  C19   H19   107.49  3.000
 SXN  H19B  C19   H19   106.84  3.000
 SXN  H19C  C19   C9    112.91  3.000
 SXN  H19B  C19   C9    110.83  3.000
 SXN  H19   C19   C9    110.99  3.000
 SXN  H8    C8    C7    118.99  3.000
 SXN  C7    C8    C9    125.37  3.000
 SXN  H8    C8    C9    115.62  3.000
 SXN  H7    C7    C6    115.52  3.000
 SXN  C6    C7    C8    125.64  3.000
 SXN  H7    C7    C8    118.64  3.000
 SXN  C5    C6    C1    122.93  3.000
 SXN  C5    C6    C7    122.78  3.000
 SXN  C1    C6    C7    114.23  3.000
 SXN  C2    C1    C16   107.30  3.000
 SXN  C2    C1    C17   110.89  3.000
 SXN  C16   C1    C17   109.02  3.000
 SXN  C2    C1    C6    110.05  3.000
 SXN  C17   C1    C6    108.49  3.000
 SXN  C16   C1    C6    111.09  3.000
 SXN  H17D  C17   H17C  107.37  3.000
 SXN  H17D  C17   H17   107.52  3.000
 SXN  H17C  C17   H17   107.99  3.000
 SXN  H17D  C17   C1    111.42  3.000
 SXN  H17C  C17   C1    110.10  3.000
 SXN  H17   C17   C1    112.23  3.000
 SXN  H16D  C16   H16C  107.84  3.000
 SXN  H16D  C16   H16   107.97  3.000
 SXN  H16C  C16   H16   107.33  3.000
 SXN  H16D  C16   C1    111.24  3.000
 SXN  H16C  C16   C1    109.45  3.000
 SXN  H16   C16   C1    112.82  3.000
 SXN  C4    C5    C18   114.67  3.000
 SXN  C4    C5    C6    120.87  3.000
 SXN  C18   C5    C6    124.43  3.000
 SXN  H18D  C18   H18C  108.04  3.000
 SXN  H18D  C18   H18   107.23  3.000
 SXN  H18C  C18   H18   106.71  3.000
 SXN  H18D  C18   C5    112.02  3.000
 SXN  H18C  C18   C5    110.77  3.000
 SXN  H18   C18   C5    111.83  3.000
 SXN  C3    C4    O21   120.83  3.000
 SXN  C3    C4    C5    118.42  3.000
 SXN  O21   C4    C5    120.71  3.000
 SXN  H3A   C3    H3    106.30  3.000
 SXN  H3A   C3    C2    111.56  3.000
 SXN  H3    C3    C2    110.76  3.000
 SXN  H3A   C3    C4    109.11  3.000
 SXN  H3    C3    C4    107.41  3.000
 SXN  C2    C3    C4    111.48  3.000
 SXN  H2A   C2    H2    106.52  3.000
 SXN  H2A   C2    C3    110.39  3.000
 SXN  H2    C2    C3    108.93  3.000
 SXN  H2A   C2    C1    109.40  3.000
 SXN  H2    C2    C1    108.76  3.000
 SXN  C3    C2    C1    112.64  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
 SXN  Var_01   C3    C2    C1    C6     -50.27  30.0  1
 SXN  Var_02   C3    C4    C5    C6       5.35  30.0  1
 SXN  Var_03   C4    C5    C6    C1      -2.02  30.0  1
 SXN  Var_04   C4    C3    C2    C1      54.50  30.0  1
 SXN  Var_05   C2    C1    C6    C5      24.40  30.0  1
 SXN  Var_06   C2    C3    C4    C5     -31.30  30.0  1
 SXN  Var_07   C2    C1    C6    C7    -158.37  30.0  1
 SXN  Var_08   C4    C5    C6    C7    -179.01  30.0  1
 SXN  Var_09   O21   C4    C5    C6    -176.68  30.0  1
 SXN  Var_10   C18   C5    C6    C1     175.82  30.0  1
 SXN  Var_11   C5    C6    C1    C17    -97.08  30.0  1
 SXN  Var_12   C3    C2    C1    C17     69.78  30.0  1
 SXN  Var_13   C5    C6    C1    C16    143.09  30.0  1
 SXN  Var_14   C3    C2    C1    C16   -171.26  30.0  1
 SXN  Var_15   C3    C4    C5    C18   -172.69  30.0  1
 SXN  Var_16   C2    C3    C4    O21    150.72  30.0  1
 SXN  Var_17   H2    C2    C1    C6      70.59  30.0  1
 SXN  Var_18   H2A   C2    C1    C6    -173.43  30.0  1
 SXN  Var_19   H3    C3    C2    C1     -65.04  30.0  1
 SXN  Var_20   H3A   C3    C2    C1     176.76  30.0  1
 SXN  Var_21   H3    C3    C4    C5      90.20  30.0  1
 SXN  Var_22   H3A   C3    C4    C5    -154.97  30.0  1
 SXN  Var_23   H2    C2    C3    C4     -66.26  30.0  1
 SXN  Var_24   H2A   C2    C3    C4     177.11  30.0  1
 SXN  Var_25   C1    C6    C7    C8     136.51  30.0  3
 SXN  Var_26   C5    C6    C7    C8     -46.26  30.0  3
 SXN  Var_27   C16   C1    C6    C7     -39.68  30.0  1
 SXN  Var_28   C17   C1    C6    C7      80.14  30.0  1
 SXN  Var_29   C18   C5    C6    C7      -1.17  30.0  1
 SXN  Var_30   O21   C4    C5    C18      5.29  30.0  1
 SXN  Var_31   H16   C16   C1    C6      66.44  30.0  3
 SXN  Var_32   H16C  C16   C1    C6    -174.13  30.0  3
 SXN  Var_33   H16D  C16   C1    C6     -55.07  30.0  3
 SXN  Var_34   H17   C17   C1    C6      60.26  30.0  3
 SXN  Var_35   H17C  C17   C1    C6    -179.42  30.0  3
 SXN  Var_36   H17D  C17   C1    C6     -60.39  30.0  3
 SXN  Var_37   H18   C18   C5    C6      99.29  30.0  3
 SXN  Var_38   H18C  C18   C5    C6    -141.82  30.0  3
 SXN  Var_39   H18D  C18   C5    C6     -21.11  30.0  3
 SXN  Var_40   H7    C7    C6    C1     -38.10  30.0  2
 SXN  Var_41   H2    C2    C1    C17   -169.37  30.0  1
 SXN  Var_42   H2A   C2    C1    C17    -53.39  30.0  1
 SXN  Var_43   H2    C2    C1    C16    -50.40  30.0  1
 SXN  Var_44   H2A   C2    C1    C16     65.58  30.0  1
 SXN  Var_45   H7    C7    C6    C5     139.13  30.0  2
 SXN  Var_46   H18   C18   C5    C4     -82.75  30.0  3
 SXN  Var_47   H18C  C18   C5    C4      36.14  30.0  3
 SXN  Var_48   H18D  C18   C5    C4     156.84  30.0  3
 SXN  Var_49   H3    C3    C4    O21    -87.77  30.0  1
 SXN  Var_50   H3A   C3    C4    O21     27.06  30.0  1
 SXN  Var_51   H16   C16   C1    C2    -173.23  30.0  3
 SXN  Var_52   H16C  C16   C1    C2     -53.80  30.0  3
 SXN  Var_53   H16D  C16   C1    C2      65.26  30.0  3
 SXN  Var_54   H17   C17   C1    C2     -60.71  30.0  3
 SXN  Var_55   H17C  C17   C1    C2      59.61  30.0  3
 SXN  Var_56   H17D  C17   C1    C2     178.64  30.0  3
 SXN  Var_57   C6    C7    C8    C9    -177.22   0.0  2
 SXN  Var_58   C5'A  C6'A  O6'   C22   -176.80  30.0  3
 SXN  Var_59   C17'  C1'   O1'   C1'A   -79.62  30.0  2
 SXN  Var_60   C16'  C1'   O1'   C1'A    43.32  30.0  2
 SXN  Var_61   C2'   C1'   O1'   C1'A   163.60  30.0  2
 SXN  Var_62   H8    C8    C7    C6       0.96   0.0  2
 SXN  Var_63   H16   C16   C1    C17    -53.07  30.0  3
 SXN  Var_64   H16C  C16   C1    C17     66.35  30.0  3
 SXN  Var_65   H16D  C16   C1    C17   -174.58  30.0  3
 SXN  Var_66   H17   C17   C1    C16   -178.63  30.0  3
 SXN  Var_67   H17C  C17   C1    C16    -58.31  30.0  3
 SXN  Var_68   H17D  C17   C1    C16     60.72  30.0  3
 SXN  Var_69   C5'   C4'   C3'   C2'   -179.50   0.0  2
 SXN  Var_70   C7'   C6'   C5'   C4'   -179.44   0.0  2
 SXN  Var_71   C7'   C6'   C5'   C18'     0.68   0.0  2
 SXN  Var_72   C9'   C8'   C7'   C6'   -179.22   0.0  2
 SXN  Var_73   C11'  C10'  C9'   C8'   -179.16   0.0  2
 SXN  Var_74   C11'  C10'  C9'   C19'     0.86   0.0  2
 SXN  Var_75   C13'  C12'  C11'  C10'  -179.67   0.0  2
 SXN  Var_76   C15'  C14'  C13'  C12'   179.73   0.0  2
 SXN  Var_77   C15'  C14'  C13'  C20'    -0.19   0.0  2
 SXN  Var_78   C14   C15   C15'  C14'   179.72   0.0  2
 SXN  Var_79   C20   C13   C14   C15      0.08   0.0  2
 SXN  Var_80   C12   C13   C14   C15    179.74   0.0  2
 SXN  Var_81   C10   C11   C12   C13    179.51   0.0  2
 SXN  Var_82   C19   C9    C10   C11     -0.42   0.0  2
 SXN  Var_83   C8    C9    C10   C11    179.49   0.0  2
 SXN  Var_84   C6'A  O6'   C22   O37     -2.00  30.0  3
 SXN  Var_85   C24   C23   C22   O37      2.82  30.0  1
 SXN  Var_86   C25   C24   C23   C22    176.88  30.0  2
 SXN  Var_87   C6'A  O6'   C22   C23    177.62  30.0  3
 SXN  Var_88   C26   C25   C24   C23   -179.87  30.0  1
 SXN  Var_89   O6'   C22   C23   C24   -176.79  30.0  3
 SXN  Var_90   C27   C26   C25   C24    178.65  30.0  1
 SXN  Var_91   C28   C27   C26   C25   -179.94  30.0  2
 SXN  Var_92   C29   C28   C27   C26    179.34  30.0  1
 SXN  Var_93   C30   C29   C28   C27   -179.66  30.0  1
 SXN  Var_94   C31   C30   C29   C28    179.59  30.0  2
 SXN  Var_95   C32   C31   C30   C29   -179.15  30.0  1
 SXN  Var_96   C33   C32   C31   C30    179.16  30.0  1
 SXN  Var_97   C34   C33   C32   C31    176.57  30.0  2
 SXN  Var_98   C38   C34   C33   C32     60.55  30.0  2
 SXN  Var_99   C35   C34   C33   C32   -176.09  30.0  2
 SXN  Var_100  C18'  C5'   C4'   C3'     -0.72  30.0  1
 SXN  Var_101  C6'   C5'   C4'   C3'    179.39  30.0  1
 SXN  Var_102  C8'   C7'   C6'   C5'   -177.94  30.0  1
 SXN  Var_103  C19'  C9'   C8'   C7'      2.76  30.0  2
 SXN  Var_104  C10'  C9'   C8'   C7'   -177.22  30.0  2
 SXN  Var_105  C12'  C11'  C10'  C9'   -176.71  30.0  1
 SXN  Var_106  C20'  C13'  C12'  C11'     2.34  30.0  1
 SXN  Var_107  C14'  C13'  C12'  C11'  -177.59  30.0  1
 SXN  Var_108  C15   C15'  C14'  C13'  -178.45  30.0  2
 SXN  Var_109  C13   C14   C15   C15'  -178.97  30.0  1
 SXN  Var_110  C11   C12   C13   C14   -179.71  30.0  2
 SXN  Var_111  C11   C12   C13   C20     -0.03  30.0  2
 SXN  Var_112  C9    C10   C11   C12   -179.83  30.0  1
 SXN  Var_113  C7    C8    C9    C10    178.32  30.0  2
 SXN  Var_114  C7    C8    C9    C19     -1.76  30.0  2
 SXN  Var_115  H4'   C4'   C3'   C2'      0.26   0.0  2
 SXN  Var_116  H6'   C6'   C5'   C4'      0.38   0.0  2
 SXN  Var_117  H3'   C3'   C4'   C5'      1.00   0.0  2
 SXN  Var_118  H6'   C6'   C5'   C18'  -179.49   0.0  2
 SXN  Var_119  H8'   C8'   C7'   C6'      0.55   0.0  2
 SXN  Var_120  H10'  C10'  C9'   C8'      1.02   0.0  2
 SXN  Var_121  H7'   C7'   C8'   C9'      1.03   0.0  2
 SXN  Var_122  H10'  C10'  C9'   C19'  -178.96   0.0  2
 SXN  Var_123  H12'  C12'  C11'  C10'     0.81   0.0  2
 SXN  Var_124  H14'  C14'  C13'  C12'     0.22   0.0  2
 SXN  Var_125  H11'  C11'  C12'  C13'     0.13   0.0  2
 SXN  Var_126  H14'  C14'  C13'  C20'  -179.70   0.0  2
 SXN  Var_127  H15   C15   C15'  C14'    -0.03   0.0  2
 SXN  Var_128  H15'  C15'  C15   C14     -0.06   0.0  2
 SXN  Var_129  H11   C11   C12   C13     -0.18   0.0  2
 SXN  Var_130  H14   C14   C13   C20   -179.76   0.0  2
 SXN  Var_131  H14   C14   C13   C12     -0.10   0.0  2
 SXN  Var_132  H12   C12   C11   C10     -0.40   0.0  2
 SXN  Var_133  H7    C7    C8    C9      -2.76   0.0  2
 SXN  Var_134  H10   C10   C9    C19    179.78   0.0  2
 SXN  Var_135  H10   C10   C9    C8      -0.31   0.0  2
 SXN  Var_136  H23   C23   C22   O37    126.07  30.0  1
 SXN  Var_137  H23A  C23   C22   O37   -120.66  30.0  1
 SXN  Var_138  H6'A  C6'A  O6'   C22    -57.91  30.0  3
 SXN  Var_139  H6AA  C6'A  O6'   C22     61.76  30.0  3
 SXN  Var_140  H24   C24   C23   C22    -61.47  30.0  2
 SXN  Var_141  H24A  C24   C23   C22     55.57  30.0  2
 SXN  Var_142  H25   C25   C24   C23    -57.80  30.0  1
 SXN  Var_143  H25A  C25   C24   C23     57.77  30.0  1
 SXN  Var_144  H26   C26   C25   C24    -59.28  30.0  1
 SXN  Var_145  H26A  C26   C25   C24     56.72  30.0  1
 SXN  Var_146  H23   C23   C24   C25     54.94  30.0  3
 SXN  Var_147  H23A  C23   C24   C25    -60.88  30.0  3
 SXN  Var_148  H27   C27   C26   C25    -57.76  30.0  2
 SXN  Var_149  H27A  C27   C26   C25     57.71  30.0  2
 SXN  Var_150  H24   C24   C25   C26     58.23  30.0  3
 SXN  Var_151  H24A  C24   C25   C26    -58.27  30.0  3
 SXN  Var_152  H28   C28   C27   C26    -58.56  30.0  1
 SXN  Var_153  H28A  C28   C27   C26     57.33  30.0  1
 SXN  Var_154  H25   C25   C26   C27     56.67  30.0  3
 SXN  Var_155  H25A  C25   C26   C27    -58.87  30.0  3
 SXN  Var_156  H29   C29   C28   C27    -57.52  30.0  1
 SXN  Var_157  H29A  C29   C28   C27     57.99  30.0  1
 SXN  Var_158  H26   C26   C27   C28     57.99  30.0  3
 SXN  Var_159  H26A  C26   C27   C28    -57.99  30.0  3
 SXN  Var_160  H30   C30   C29   C28    -58.26  30.0  2
 SXN  Var_161  H30A  C30   C29   C28     57.57  30.0  2
 SXN  Var_162  H27   C27   C28   C29     57.23  30.0  3
 SXN  Var_163  H27A  C27   C28   C29    -58.28  30.0  3
 SXN  Var_164  H31   C31   C30   C29    -57.16  30.0  1
 SXN  Var_165  H31A  C31   C30   C29     58.40  30.0  1
 SXN  Var_166  H28   C28   C29   C30     58.25  30.0  3
 SXN  Var_167  H28A  C28   C29   C30    -57.63  30.0  3
 SXN  Var_168  H32   C32   C31   C30    -58.81  30.0  1
 SXN  Var_169  H32A  C32   C31   C30     56.85  30.0  1
 SXN  Var_170  H29   C29   C30   C31     57.47  30.0  3
 SXN  Var_171  H29A  C29   C30   C31    -58.05  30.0  3
 SXN  Var_172  H33   C33   C32   C31    -60.82  30.0  2
 SXN  Var_173  H33A  C33   C32   C31     54.39  30.0  2
 SXN  Var_174  H30   C30   C31   C32     58.71  30.0  3
 SXN  Var_175  H30A  C30   C31   C32    -57.13  30.0  3
 SXN  Var_176  H34   C34   C33   C32    -58.36  30.0  2
 SXN  Var_177  H31   C31   C32   C33     57.12  30.0  3
 SXN  Var_178  H31A  C31   C32   C33    -58.41  30.0  3
 SXN  Var_179  H38   C38   C34   C33    176.86  30.0  3
 SXN  Var_180  H38A  C38   C34   C33    -63.03  30.0  3
 SXN  Var_181  H38B  C38   C34   C33     57.35  30.0  3
 SXN  Var_182  H35   C35   C34   C33     58.13  30.0  3
 SXN  Var_183  H35A  C35   C34   C33    178.48  30.0  3
 SXN  Var_184  H35B  C35   C34   C33    -61.68  30.0  3
 SXN  Var_185  H32   C32   C33   C34     54.60  30.0  3
 SXN  Var_186  H32A  C32   C33   C34    -61.78  30.0  3
 SXN  Var_187  H33   C33   C34   C38    -62.31  30.0  3
 SXN  Var_188  H33A  C33   C34   C38   -177.21  30.0  3
 SXN  Var_189  H35   C35   C34   C38   -177.42  30.0  3
 SXN  Var_190  H35A  C35   C34   C38    -57.06  30.0  3
 SXN  Var_191  H35B  C35   C34   C38     62.78  30.0  3
 SXN  Var_192  H33   C33   C34   C35     61.04  30.0  3
 SXN  Var_193  H33A  C33   C34   C35    -53.85  30.0  3
 SXN  Var_194  H38   C38   C34   C35     53.56  30.0  3
 SXN  Var_195  H38A  C38   C34   C35    173.67  30.0  3
 SXN  Var_196  H38B  C38   C34   C35    -65.95  30.0  3
 SXN  Var_197  H23   C23   C22   O6'    -53.54  30.0  1
 SXN  Var_198  H23A  C23   C22   O6'     59.73  30.0  1
 SXN  Var_199  H17'  C17'  C1'   O1'     63.03  30.0  3
 SXN  Var_200  H17A  C17'  C1'   O1'   -177.65  30.0  3
 SXN  Var_201  H17B  C17'  C1'   O1'    -57.22  30.0  3
 SXN  Var_202  H16'  C16'  C1'   O1'     55.28  30.0  3
 SXN  Var_203  H16A  C16'  C1'   O1'    176.11  30.0  3
 SXN  Var_204  H16B  C16'  C1'   O1'    -66.48  30.0  3
 SXN  Var_205  H16'  C16'  C1'   C17'   177.55  30.0  3
 SXN  Var_206  H16A  C16'  C1'   C17'   -61.62  30.0  3
 SXN  Var_207  H16B  C16'  C1'   C17'    55.79  30.0  3
 SXN  Var_208  H17'  C17'  C1'   C16'   -61.84  30.0  3
 SXN  Var_209  H17A  C17'  C1'   C16'    57.47  30.0  3
 SXN  Var_210  H17B  C17'  C1'   C16'   177.90  30.0  3
 SXN  Var_211  H17'  C17'  C1'   C2'    174.91  30.0  3
 SXN  Var_212  H17A  C17'  C1'   C2'    -65.78  30.0  3
 SXN  Var_213  H17B  C17'  C1'   C2'     54.65  30.0  3
 SXN  Var_214  H16'  C16'  C1'   C2'    -59.91  30.0  3
 SXN  Var_215  H16A  C16'  C1'   C2'     60.92  30.0  3
 SXN  Var_216  H16B  C16'  C1'   C2'    178.33  30.0  3
 SXN  Var_217  H18'  C18'  C5'   C4'     56.31  30.0  3
 SXN  Var_218  H18A  C18'  C5'   C4'    177.04  30.0  3
 SXN  Var_219  H18B  C18'  C5'   C4'    -61.99  30.0  3
 SXN  Var_220  H7'   C7'   C6'   C5'      1.81  30.0  1
 SXN  Var_221  H4'   C4'   C5'   C18'   179.52  30.0  2
 SXN  Var_222  H4'   C4'   C5'   C6'     -0.37  30.0  2
 SXN  Var_223  H18'  C18'  C5'   C6'   -123.81  30.0  3
 SXN  Var_224  H18A  C18'  C5'   C6'     -3.08  30.0  3
 SXN  Var_225  H18B  C18'  C5'   C6'    117.89  30.0  3
 SXN  Var_226  H6'   C6'   C7'   C8'      2.24  30.0  2
 SXN  Var_227  H19'  C19'  C9'   C8'     60.73  30.0  3
 SXN  Var_228  H19A  C19'  C9'   C8'   -178.47  30.0  3
 SXN  Var_229  H92   C19'  C9'   C8'    -57.88  30.0  3
 SXN  Var_230  H11'  C11'  C10'  C9'      3.49  30.0  1
 SXN  Var_231  H8'   C8'   C9'   C19'  -177.01  30.0  2
 SXN  Var_232  H8'   C8'   C9'   C10'     3.01  30.0  2
 SXN  Var_233  H19'  C19'  C9'   C10'  -119.29  30.0  3
 SXN  Var_234  H19A  C19'  C9'   C10'     1.51  30.0  3
 SXN  Var_235  H92   C19'  C9'   C10'   122.10  30.0  3
 SXN  Var_236  H10'  C10'  C11'  C12'     3.11  30.0  2
 SXN  Var_237  H20'  C20'  C13'  C12'    58.53  30.0  3
 SXN  Var_238  H20A  C20'  C13'  C12'   179.32  30.0  3
 SXN  Var_239  H20B  C20'  C13'  C12'   -59.99  30.0  3
 SXN  Var_240  H15'  C15'  C14'  C13'     1.33  30.0  2
 SXN  Var_241  H12'  C12'  C13'  C20'  -178.14  30.0  2
 SXN  Var_242  H12'  C12'  C13'  C14'     1.93  30.0  2
 SXN  Var_243  H20'  C20'  C13'  C14'  -121.54  30.0  3
 SXN  Var_244  H20A  C20'  C13'  C14'    -0.76  30.0  3
 SXN  Var_245  H20B  C20'  C13'  C14'   119.94  30.0  3
 SXN  Var_246  H14   C14   C15   C15'     0.87  30.0  1
 SXN  Var_247  H14'  C14'  C15'  C15      1.07  30.0  2
 SXN  Var_248  H20   C20   C13   C14    120.41  30.0  3
 SXN  Var_249  H20C  C20   C13   C14   -121.08  30.0  3
 SXN  Var_250  H20D  C20   C13   C14     -0.33  30.0  3
 SXN  Var_251  H12   C12   C13   C14      0.21  30.0  2
 SXN  Var_252  H15   C15   C14   C13      0.77  30.0  2
 SXN  Var_253  H12   C12   C13   C20    179.89  30.0  2
 SXN  Var_254  H20   C20   C13   C12    -59.25  30.0  3
 SXN  Var_255  H20C  C20   C13   C12     59.26  30.0  3
 SXN  Var_256  H20D  C20   C13   C12   -179.99  30.0  3
 SXN  Var_257  H10   C10   C11   C12     -0.03  30.0  1
 SXN  Var_258  H19   C19   C9    C10    120.46  30.0  3
 SXN  Var_259  H19B  C19   C9    C10   -120.99  30.0  3
 SXN  Var_260  H19C  C19   C9    C10     -0.31  30.0  3
 SXN  Var_261  H8    C8    C9    C10      0.09  30.0  2
 SXN  Var_262  H11   C11   C10   C9      -0.13  30.0  2
 SXN  Var_263  H8    C8    C9    C19   -179.99  30.0  2
 SXN  Var_264  H19   C19   C9    C8     -59.45  30.0  3
 SXN  Var_265  H19B  C19   C9    C8      59.10  30.0  3
 SXN  Var_266  H19C  C19   C9    C8     179.78  30.0  3
 SXN  Var_267  H4'   C4'   C3'   H3'   -179.25   0.0  2
 SXN  Var_268  H8'   C8'   C7'   H7'   -179.20   0.0  2
 SXN  Var_269  H12'  C12'  C11'  H11'  -179.39   0.0  2
 SXN  Var_270  H15   C15   C15'  H15'  -179.80   0.0  2
 SXN  Var_271  H11   C11   C12   H12    179.91   0.0  2
 SXN  Var_272  H7    C7    C8    H8     175.42   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
 SXN  chir_01  C5'A  C6'A  O5'   C4'A  positiv
 SXN  chir_02  C4'A  O4'   C5'A  C3'A  positiv
 SXN  chir_03  C3'A  O3'   C4'A  C2'A  negativ
 SXN  chir_04  C2'A  O2'   C3'A  C1'A  positiv
 SXN  chir_05  C1'A  O1'   O5'   C2'A  positiv
 SXN  chir_06  C2'   O36   C3'   C1'   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
 SXN  plan-1   C12'  0.020
 SXN  plan-1   C13'  0.020
 SXN  plan-1   C20'  0.020
 SXN  plan-1   C14'  0.020
 SXN  plan-1   C15'  0.020
 SXN  plan-1   H14'  0.020
 SXN  plan-2   C14'  0.020
 SXN  plan-2   C15'  0.020
 SXN  plan-2   C15   0.020
 SXN  plan-2   C14   0.020
 SXN  plan-2   H15'  0.020
 SXN  plan-2   H15   0.020
 SXN  plan-3   C15   0.020
 SXN  plan-3   C14   0.020
 SXN  plan-3   C13   0.020
 SXN  plan-3   C20   0.020
 SXN  plan-3   C12   0.020
 SXN  plan-3   H14   0.020
 SXN  plan-4   C13   0.020
 SXN  plan-4   C12   0.020
 SXN  plan-4   C11   0.020
 SXN  plan-4   C10   0.020
 SXN  plan-4   H12   0.020
 SXN  plan-4   H11   0.020
 SXN  plan-5   C11   0.020
 SXN  plan-5   C10   0.020
 SXN  plan-5   C9    0.020
 SXN  plan-5   C19   0.020
 SXN  plan-5   C8    0.020
 SXN  plan-5   H10   0.020
 SXN  plan-6   C9    0.020
 SXN  plan-6   C8    0.020
 SXN  plan-6   C7    0.020
 SXN  plan-6   C6    0.020
 SXN  plan-6   H8    0.020
 SXN  plan-6   H7    0.020
 SXN  plan-7   C5    0.020
 SXN  plan-7   C4    0.020
 SXN  plan-7   O21   0.020
 SXN  plan-7   C3    0.020
 SXN  plan-8   O37   0.020
 SXN  plan-8   C22   0.020
 SXN  plan-8   C23   0.020
 SXN  plan-8   O6'   0.020
 SXN  plan-9   C2'   0.020
 SXN  plan-9   C3'   0.020
 SXN  plan-9   C4'   0.020
 SXN  plan-9   C5'   0.020
 SXN  plan-9   H3'   0.020
 SXN  plan-9   H4'   0.020
 SXN  plan-10  C4'   0.020
 SXN  plan-10  C5'   0.020
 SXN  plan-10  C18'  0.020
 SXN  plan-10  C6'   0.020
 SXN  plan-10  C7'   0.020
 SXN  plan-10  H6'   0.020
 SXN  plan-11  C6'   0.020
 SXN  plan-11  C7'   0.020
 SXN  plan-11  C8'   0.020
 SXN  plan-11  C9'   0.020
 SXN  plan-11  H7'   0.020
 SXN  plan-11  H8'   0.020
 SXN  plan-12  C8'   0.020
 SXN  plan-12  C9'   0.020
 SXN  plan-12  C19'  0.020
 SXN  plan-12  C10'  0.020
 SXN  plan-12  C11'  0.020
 SXN  plan-12  H10'  0.020
 SXN  plan-13  C10'  0.020
 SXN  plan-13  C11'  0.020
 SXN  plan-13  C12'  0.020
 SXN  plan-13  C13'  0.020
 SXN  plan-13  H11'  0.020
 SXN  plan-13  H12'  0.020

