# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 00:47:17 2020
#   Inital geometry file: a 375 line input string
#   Ligand name: 2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[S](O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
#
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
 T8X  T8X  '2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranoside'  ligand  176  73  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T8X
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
 T8X  C1    C  CH1    0   0.259    5.1996  -3.8924  -1.3394
 T8X  O1    O  O2     0  -0.506    5.5780  -3.8982   0.0015
 T8X  C2    C  CH1    0  -0.026    3.8525  -3.1703  -1.4044
 T8X  O2    O  O2     0  -0.470    3.9338  -1.8932  -0.7875
 T8X  C3    C  CH1    0  -0.019    2.8123  -3.9791  -0.6522
 T8X  O3    O  O2     0  -0.476    1.5543  -3.3451  -0.8439
 T8X  C4    C  CH1    0   0.011    2.7467  -5.3879  -1.2286
 T8X  O4    O  OH1    0  -0.660    1.8412  -6.1290  -0.4526
 T8X  C5    C  CH1    0  -0.025    4.1437  -6.0269  -1.2250
 T8X  O5    O  O2     0  -0.497    5.0783  -5.1714  -1.8728
 T8X  C6    C  CH2    0  -0.164    4.1311  -7.3310  -1.9946
 T8X  O6    O  OH1    0  -0.657    5.4062  -7.9158  -1.9433
 T8X  C7    C  CH3    0  -0.662   11.2056  16.8057   0.6008
 T8X  C8    C  CH2    0  -0.419   11.0002  15.5771  -0.2746
 T8X  C9    C  CH2    0  -0.407   10.1996  14.4830   0.4212
 T8X  C10   C  CH2    0  -0.412    9.9890  13.2466  -0.4434
 T8X  C11   C  CH2    0  -0.412    9.1949  12.1505   0.2560
 T8X  C12   C  CH2    0  -0.412    8.9888  10.9129  -0.6080
 T8X  C13   C  CH2    0  -0.412    8.2002   9.8124   0.0906
 T8X  C14   C  CH2    0  -0.412    8.0018   8.5750  -0.7756
 T8X  C17   C  CH2    0  -0.413    6.2559   5.1153  -0.2656
 T8X  C18   C  CH2    0  -0.412    6.0920   3.8809  -1.1427
 T8X  C19   C  CH2    0  -0.417    5.3190   2.7539  -0.4700
 T8X  C20   C  CH2    0  -0.423    5.2011   1.5228  -1.3590
 T8X  C22   C  C      0   0.614    4.3812  -0.8601  -1.5073
 T8X  O7    O  O      0  -0.440    4.6906  -0.9483  -2.6670
 T8X  C23   C  CH2    0  -0.412  -18.2188   1.7658  -0.1169
 T8X  C24   C  CH2    0  -0.412  -16.9080   0.9986   0.0015
 T8X  C25   C  CH2    0  -0.412  -15.6778   1.8983   0.0021
 T8X  C26   C  CH2    0  -0.412  -14.3709   1.1237   0.1143
 T8X  C27   C  CH2    0  -0.412  -13.1342   2.0144   0.1095
 T8X  C28   C  CH2    0  -0.412  -11.8337   1.2281   0.2146
 T8X  C29   C  CH2    0  -0.412  -10.5874   2.1051   0.2000
 T8X  C30   C  CH2    0  -0.409   -9.2965   1.3023   0.2969
 T8X  C32   C  CH2    0  -0.407   -6.7659   1.3230   0.3468
 T8X  C33   C  CH1    0  -0.236   -5.4621   2.1188   0.4289
 T8X  C34   C  CH2    0  -0.394   -4.2475   1.1915   0.5536
 T8X  C35   C  CH1    0  -0.255   -4.2281   0.2424   1.7552
 T8X  C36   C  CH2    0  -0.390   -2.9489  -0.5997   1.7779
 T8X  C37   C  CH1    0  -0.329   -2.7431  -1.5571   0.5960
 T8X  C38   C  C1     0  -0.130   -1.4029  -2.2083   0.7350
 T8X  C40   C  C      0   0.596    0.7631  -3.1023   0.2004
 T8X  O8    O  O      0  -0.451    1.0557  -3.3806   1.3384
 T8X  O9    O  OC2    0  -0.614    6.0559  -5.5248   2.0956
 T8X  O10   O  OH1    0  -0.662    6.9549  -3.6365   3.9571
 T8X  O11   O  OH1    0  -0.670    7.3485  -1.0308   2.9147
 T8X  O12   O  O2     0  -0.496    7.7597  -3.1349  -0.0495
 T8X  C41   C  CH1    0   0.265    6.9168  -4.1970   0.2755
 T8X  C42   C  CH1    0  -0.026    7.0071  -4.5344   1.7652
 T8X  C43   C  CH1    0   0.015    6.7452  -3.2990   2.6117
 T8X  C44   C  CH1    0  -0.007    7.6809  -2.1781   2.1647
 T8X  C45   C  CH1    0  -0.025    7.5224  -1.9299   0.6637
 T8X  C46   C  CH2    0  -0.162    8.4955  -0.8965   0.1438
 T8X  C47   C  CH3    0  -0.722   -0.6717  -2.0900  -1.6738
 T8X  C48   C  CH3    0  -0.652   -3.8227  -2.6416   0.5368
 T8X  C49   C  CH2    0  -0.412  -19.4453   0.8613  -0.1199
 T8X  C50   C  CH2    0  -0.411  -20.7577   1.6250  -0.2437
 T8X  C51   C  CH2    0  -0.411  -21.9832   0.7191  -0.2470
 T8X  C52   C  CH2    0  -0.406  -23.2950   1.4824  -0.3772
 T8X  S1    S  S      0   1.578    6.5687  -7.0872   2.1839
 T8X  O14   O  OS    -1  -0.741    7.4173  -7.1534   3.3765
 T8X  O15   O  OS     0  -0.733    5.2900  -7.7801   2.3126
 T8X  O16   O  OS     0  -0.727    7.2966  -7.3406   0.9395
 T8X  C53   C  CH3    0  -0.660   -4.3517   1.0037   3.0728
 T8X  C54   C  CH3    0  -0.660   -5.2732   3.0272  -0.7833
 T8X  C55   C  CH2    0  -0.419  -24.5227   0.5791  -0.3782
 T8X  C56   C  CH3    0  -0.662  -25.8249   1.3550  -0.5197
 T8X  H1    H  HCH1   0   0.259    5.9400  -3.3810  -1.9639
 T8X  H2    H  HCH1   0   0.278    3.5598  -3.0733  -2.4539
 T8X  H3    H  HCH1   0   0.273    3.0574  -4.0253   0.4116
 T8X  H4    H  HCH1   0   0.232    2.4050  -5.3115  -2.2713
 T8X  H5    H  HOH1   0   0.462    1.3790  -6.7520  -1.0196
 T8X  H6    H  HCH1   0   0.252    4.4504  -6.2222  -0.1899
 T8X  H6A   H  HCH2   0   0.199    3.3698  -7.9819  -1.5476
 T8X  HO6   H  HCH2   0   0.195    3.8142  -7.1306  -3.0286
 T8X  HAL   H  HOH1   0   0.453    5.3738  -8.7337  -2.4475
 T8X  HALA  H  HCH3   0   0.215   10.2502  17.2475   0.8904
 T8X  HAM   H  HCH3   0   0.215   11.7392  16.5487   1.5181
 T8X  HAN   H  HCH2   0   0.205   10.7101  14.1963   1.3475
 T8X  HANA  H  HCH2   0   0.206    9.2263  14.8843   0.7256
 T8X  HAO   H  HCH2   0   0.206    9.4750  13.5324  -1.3680
 T8X  HAOA  H  HCH2   0   0.206   10.9627  12.8485  -0.7505
 T8X  HAP   H  HCH2   0   0.206    9.7083  11.8662   1.1814
 T8X  HAPA  H  HCH2   0   0.206    8.2200  12.5470   0.5617
 T8X  HAQ   H  HCH2   0   0.206    8.4732  11.1966  -1.5323
 T8X  HAQA  H  HCH2   0   0.206    9.9642  10.5194  -0.9159
 T8X  HAR   H  HCH2   0   0.206    8.7147   9.5297   1.0159
 T8X  HARA  H  HCH2   0   0.206    7.2231  10.2033   0.3961
 T8X  HAS   H  HCH2   0   0.206    7.4859   8.8577  -1.7000
 T8X  HASA  H  HCH2   0   0.206    8.9799   8.1879  -1.0830
 T8X  HAT   H  HCH2   0   0.206    7.7325   7.1865   0.8449
 T8X  HATA  H  HCH2   0   0.206    6.2380   7.8509   0.2219
 T8X  HAU   H  HCH2   0   0.207    6.5195   6.5134  -1.8778
 T8X  HAUA  H  HCH2   0   0.206    8.0157   5.8531  -1.2559
 T8X  HAV   H  HCH2   0   0.207    6.7652   4.8362   0.6634
 T8X  HAVA  H  HCH2   0   0.207    5.2687   5.4874   0.0302
 T8X  HAW   H  HCH2   0   0.209    5.5857   4.1605  -2.0732
 T8X  HAWA  H  HCH2   0   0.207    7.0816   3.5131  -1.4366
 T8X  HAX   H  HCH2   0   0.211    5.8164   2.4814   0.4675
 T8X  HAXA  H  HCH2   0   0.213    4.3208   3.1094  -0.1925
 T8X  HAY   H  HCH2   0   0.224    4.7109   1.7965  -2.2968
 T8X  HAYA  H  HCH2   0   0.229    6.2020   1.1693  -1.6185
 T8X  HAZ   H  HCH2   0   0.262    4.8762   0.1617   0.2893
 T8X  HAZA  H  HCH2   0   0.283    3.4056   0.7037  -0.4680
 T8X  HBC   H  HCH2   0   0.206  -18.2982   2.4809   0.7096
 T8X  HBCA  H  HCH2   0   0.206  -18.2078   2.3648  -1.0347
 T8X  HBD   H  HCH2   0   0.206  -16.9191   0.3999   0.9195
 T8X  HBDA  H  HCH2   0   0.206  -16.8308   0.2828  -0.8246
 T8X  HBE   H  HCH2   0   0.206  -15.6672   2.4988  -0.9148
 T8X  HBEA  H  HCH2   0   0.206  -15.7510   2.6120   0.8302
 T8X  HBF   H  HCH2   0   0.206  -14.3817   0.5245   1.0320
 T8X  HBFA  H  HCH2   0   0.206  -14.3020   0.4076  -0.7125
 T8X  HBG   H  HCH2   0   0.206  -13.1232   2.6152  -0.8071
 T8X  HBGA  H  HCH2   0   0.206  -13.1975   2.7282   0.9385
 T8X  HBH   H  HCH2   0   0.206  -11.8446   0.6304   1.1334
 T8X  HBHA  H  HCH2   0   0.206  -11.7775   0.5099  -0.6113
 T8X  HBI   H  HCH2   0   0.206  -10.5759   2.7044  -0.7176
 T8X  HBIA  H  HCH2   0   0.206  -10.6360   2.8207   1.0284
 T8X  HBJ   H  HCH2   0   0.206   -9.3094   0.7053   1.2161
 T8X  HBJA  H  HCH2   0   0.206   -9.2563   0.5824  -0.5287
 T8X  HBK   H  HCH2   0   0.212   -8.0401   2.7697  -0.6380
 T8X  HBKA  H  HCH2   0   0.205   -8.0603   2.8668   1.1100
 T8X  HBL   H  HCH2   0   0.218   -6.8454   0.6675   1.2202
 T8X  HBLA  H  HCH2   0   0.202   -6.7195   0.6557  -0.5234
 T8X  HBM   H  HCH1   0   0.210   -5.5102   2.7575   1.3192
 T8X  HBN   H  HCH2   0   0.215   -4.1818   0.6104  -0.3729
 T8X  HBNA  H  HCH2   0   0.209   -3.3393   1.8060   0.5892
 T8X  HBO   H  HCH1   0   0.220   -5.0836  -0.4371   1.6823
 T8X  HBP   H  HCH2   0   0.223   -2.0887   0.0775   1.8393
 T8X  HBPA  H  HCH2   0   0.220   -2.9353  -1.1914   2.7008
 T8X  HBQ   H  HCH1   0   0.248   -2.7765  -0.9886  -0.3357
 T8X  HBR   H  HOH1   0   0.449    6.7811  -2.8492   4.4837
 T8X  HBRA  H  HOH1   0   0.462    8.1437  -0.5143   3.0705
 T8X  HOBX  H  HOH1   0   0.456    8.7692   0.0827  -1.5006
 T8X  HOBY  H  HCH1   0   0.257    7.2629  -5.0457  -0.3207
 T8X  HOCA  H  HCH1   0   0.252    8.0312  -4.8742   1.9670
 T8X  HCB   H  HCH1   0   0.219    5.7086  -2.9648   2.4474
 T8X  HCC   H  HCH1   0   0.227    8.7154  -2.4936   2.3652
 T8X  HCD   H  HCH1   0   0.227    6.5016  -1.5686   0.4811
 T8X  HCE   H  HCH2   0   0.201    9.5221  -1.2639   0.2829
 T8X  HCF   H  HCH2   0   0.202    8.3930   0.0100   0.7516
 T8X  HCG   H  HCH3   0   0.244    0.0920  -1.3893  -2.0150
 T8X  HCGA  H  HCH3   0   0.247   -0.6001  -2.9744  -2.3080
 T8X  HCH   H  HCH3   0   0.244   -1.6414  -1.6358  -1.8614
 T8X  HCHA  H  HCH3   0   0.234   -4.8183  -2.2075   0.4399
 T8X  HCHB  H  HCH3   0   0.236   -3.6673  -3.3026  -0.3164
 T8X  HCI   H  HCH3   0   0.223   -3.8121  -3.2533   1.4413
 T8X  HCIA  H  HCH2   0   0.206  -19.3632   0.1443  -0.9445
 T8X  HCIB  H  HCH2   0   0.206  -19.4573   0.2643   0.7993
 T8X  HCJ   H  HCH2   0   0.206  -20.8404   2.3424   0.5805
 T8X  HCJA  H  HCH2   0   0.206  -20.7456   2.2213  -1.1632
 T8X  HCK   H  HCH2   0   0.206  -21.8984  -0.0007  -1.0689
 T8X  HCKA  H  HCH2   0   0.206  -21.9974   0.1254   0.6743
 T8X  HCL   H  HCH2   0   0.206  -23.3795   2.2043   0.4430
 T8X  HCLA  H  HCH2   0   0.205  -23.2813   2.0743  -1.2997
 T8X  HCMA  H  HCH3   0   0.228   -5.2911   1.5535   3.1406
 T8X  HOCO  H  HCH3   0   0.226   -4.3099   0.3243   3.9258
 T8X  HCR   H  HCH3   0   0.213   -3.5403   1.7280   3.1848
 T8X  HCRA  H  HCH3   0   0.210   -5.2753   2.4468  -1.7100
 T8X  HCRB  H  HCH3   0   0.228   -6.0555   3.7824  -0.8645
 T8X  HCS   H  HCH3   0   0.224   -4.3187   3.5547  -0.7304
 T8X  HCSA  H  HCH2   0   0.210  -24.4364  -0.1454  -1.1938
 T8X  HCSB  H  HCH2   0   0.210  -24.5410  -0.0065   0.5464
 T8X  HCT   H  HCH3   0   0.215  -25.9492   2.0690   0.2971
 T8X  HCTA  H  HCH3   0   0.215  -25.8461   1.9194  -1.4541
 T8X  HCU   H  HCH3   0   0.225  -26.6922   0.6937  -0.5144
 T8X  HCUA  H  H      0   0.253   -1.1614  -2.5370   1.7426
 T8X  HCUB  H  HCH3   0   0.226   11.7839  17.5748   0.0876
 T8X  H103  H  HCH2   0   0.210   10.4906  15.8638  -1.1997
 T8X  H104  H  HCH2   0   0.210   11.9722  15.1754  -0.5775
 T8X  O13   O  OH1    0  -0.658    8.2100  -0.6433  -1.2107
 T8X  C21   C  CH2    0  -0.591    4.4349   0.3967  -0.6840
 T8X  C39   C  C      0  -0.124   -0.4989  -2.4391  -0.2249
 T8X  C15   C  CH2    0  -0.413    7.2188   7.4678  -0.0811
 T8X  C31   C  CH2    0  -0.418   -8.0372   2.1610   0.2715
 T8X  C16   C  CH2    0  -0.412    7.0333   6.2316  -0.9518

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
 T8X  C1   C2    single  1.530  0.020  1.530
 T8X  O1   C1    single  1.393  0.020  1.393
 T8X  O1   C41   single  1.399  0.020  1.399
 T8X  C2   O2    single  1.421  0.020  1.421
 T8X  O2   C22   single  1.336  0.020  1.336
 T8X  C3   C2    single  1.517  0.020  1.517
 T8X  O3   C3    single  1.422  0.020  1.422
 T8X  C4   C3    single  1.524  0.020  1.524
 T8X  C4   C5    single  1.536  0.020  1.536
 T8X  O4   C4    single  1.404  0.020  1.404
 T8X  C5   O5    single  1.423  0.020  1.423
 T8X  O5   C1    single  1.391  0.020  1.391
 T8X  C6   C5    single  1.514  0.020  1.514
 T8X  O6   C6    single  1.404  0.020  1.404
 T8X  C8   C7    single  1.522  0.020  1.522
 T8X  C9   C8    single  1.524  0.020  1.524
 T8X  C10  C9    single  1.523  0.020  1.523
 T8X  C10  C11   single  1.524  0.020  1.524
 T8X  C11  C12   single  1.523  0.020  1.523
 T8X  C13  C12   single  1.524  0.020  1.524
 T8X  C13  C14   single  1.523  0.020  1.523
 T8X  C15  C14   single  1.524  0.020  1.524
 T8X  C16  C15   single  1.523  0.020  1.523
 T8X  C17  C16   single  1.524  0.020  1.524
 T8X  C18  C17   single  1.523  0.020  1.523
 T8X  C18  C19   single  1.523  0.020  1.523
 T8X  C19  C20   single  1.523  0.020  1.523
 T8X  C20  C21   single  1.520  0.020  1.520
 T8X  C21  C22   single  1.503  0.020  1.503
 T8X  C22  O7    double  1.204  0.020  1.204
 T8X  C23  C24   single  1.523  0.020  1.523
 T8X  C25  C24   single  1.524  0.020  1.524
 T8X  C25  C26   single  1.523  0.020  1.523
 T8X  C27  C26   single  1.524  0.020  1.524
 T8X  C27  C28   single  1.523  0.020  1.523
 T8X  C29  C28   single  1.524  0.020  1.524
 T8X  C29  C30   single  1.523  0.020  1.523
 T8X  C31  C30   single  1.524  0.020  1.524
 T8X  C32  C31   single  1.525  0.020  1.525
 T8X  C33  C32   single  1.530  0.020  1.530
 T8X  C34  C33   single  1.533  0.020  1.533
 T8X  C35  C34   single  1.531  0.020  1.531
 T8X  C35  C36   single  1.532  0.020  1.532
 T8X  C36  C37   single  1.535  0.020  1.535
 T8X  C37  C38   single  1.496  0.020  1.496
 T8X  C37  C48   single  1.531  0.020  1.531
 T8X  C39  C38   double  1.339  0.020  1.339
 T8X  C39  C40   single  1.488  0.020  1.488
 T8X  C40  O3    single  1.333  0.020  1.333
 T8X  O8   C40   double  1.207  0.020  1.207
 T8X  O9   S1    single  1.647  0.020  1.647
 T8X  O9   C42   single  1.412  0.020  1.412
 T8X  O10  C43   single  1.403  0.020  1.403
 T8X  O11  C44   single  1.410  0.020  1.410
 T8X  C41  O12   single  1.394  0.020  1.394
 T8X  C42  C41   single  1.530  0.020  1.530
 T8X  C43  C42   single  1.520  0.020  1.520
 T8X  C43  C44   single  1.527  0.020  1.527
 T8X  C44  C45   single  1.530  0.020  1.530
 T8X  C45  O12   single  1.420  0.020  1.420
 T8X  C45  C46   single  1.512  0.020  1.512
 T8X  C46  O13   single  1.407  0.020  1.407
 T8X  C47  C39   single  1.500  0.020  1.500
 T8X  C49  C23   single  1.524  0.020  1.524
 T8X  C50  C49   single  1.523  0.020  1.523
 T8X  C51  C50   single  1.524  0.020  1.524
 T8X  C52  C51   single  1.523  0.020  1.523
 T8X  S1   O16   deloc   1.464  0.020  1.464
 T8X  S1   O14   deloc   1.465  0.020  1.465
 T8X  O15  S1    deloc   1.460  0.020  1.460
 T8X  C53  C35   single  1.527  0.020  1.527
 T8X  C54  C33   single  1.527  0.020  1.527
 T8X  C55  C52   single  1.524  0.020  1.524
 T8X  C56  C55   single  1.522  0.020  1.522
 T8X  C1   H1    single  0.970  0.020  1.090
 T8X  C2   H2    single  0.970  0.020  1.090
 T8X  C3   H3    single  0.970  0.020  1.090
 T8X  C4   H4    single  0.970  0.020  1.090
 T8X  O4   H5    single  0.850  0.020  0.980
 T8X  C5   H6    single  0.970  0.020  1.090
 T8X  C6   H6A   single  0.970  0.020  1.090
 T8X  C6   HO6   single  0.970  0.020  1.090
 T8X  O6   HAL   single  0.850  0.020  0.980
 T8X  C7   HALA  single  0.970  0.020  1.090
 T8X  C7   HAM   single  0.970  0.020  1.090
 T8X  C9   HAN   single  0.970  0.020  1.090
 T8X  C9   HANA  single  0.970  0.020  1.090
 T8X  C10  HAO   single  0.970  0.020  1.090
 T8X  C10  HAOA  single  0.970  0.020  1.090
 T8X  C11  HAP   single  0.970  0.020  1.090
 T8X  C11  HAPA  single  0.970  0.020  1.090
 T8X  C12  HAQ   single  0.970  0.020  1.090
 T8X  C12  HAQA  single  0.970  0.020  1.090
 T8X  C13  HAR   single  0.970  0.020  1.090
 T8X  C13  HARA  single  0.970  0.020  1.090
 T8X  C14  HAS   single  0.970  0.020  1.090
 T8X  C14  HASA  single  0.970  0.020  1.090
 T8X  C15  HAT   single  0.970  0.020  1.090
 T8X  C15  HATA  single  0.970  0.020  1.090
 T8X  C16  HAU   single  0.970  0.020  1.090
 T8X  C16  HAUA  single  0.970  0.020  1.090
 T8X  C17  HAV   single  0.970  0.020  1.090
 T8X  C17  HAVA  single  0.970  0.020  1.090
 T8X  C18  HAW   single  0.970  0.020  1.090
 T8X  C18  HAWA  single  0.970  0.020  1.090
 T8X  C19  HAX   single  0.970  0.020  1.090
 T8X  C19  HAXA  single  0.970  0.020  1.090
 T8X  C20  HAY   single  0.970  0.020  1.090
 T8X  C20  HAYA  single  0.970  0.020  1.090
 T8X  C21  HAZ   single  0.970  0.020  1.090
 T8X  C21  HAZA  single  0.970  0.020  1.090
 T8X  C23  HBC   single  0.970  0.020  1.090
 T8X  C23  HBCA  single  0.970  0.020  1.090
 T8X  C24  HBD   single  0.970  0.020  1.090
 T8X  C24  HBDA  single  0.970  0.020  1.090
 T8X  C25  HBE   single  0.970  0.020  1.090
 T8X  C25  HBEA  single  0.970  0.020  1.090
 T8X  C26  HBF   single  0.970  0.020  1.090
 T8X  C26  HBFA  single  0.970  0.020  1.090
 T8X  C27  HBG   single  0.970  0.020  1.090
 T8X  C27  HBGA  single  0.970  0.020  1.090
 T8X  C28  HBH   single  0.970  0.020  1.090
 T8X  C28  HBHA  single  0.970  0.020  1.090
 T8X  C29  HBI   single  0.970  0.020  1.090
 T8X  C29  HBIA  single  0.970  0.020  1.090
 T8X  C30  HBJ   single  0.970  0.020  1.090
 T8X  C30  HBJA  single  0.970  0.020  1.090
 T8X  C31  HBK   single  0.970  0.020  1.090
 T8X  C31  HBKA  single  0.970  0.020  1.090
 T8X  C32  HBL   single  0.970  0.020  1.090
 T8X  C32  HBLA  single  0.970  0.020  1.090
 T8X  C33  HBM   single  0.970  0.020  1.090
 T8X  C34  HBN   single  0.970  0.020  1.090
 T8X  C34  HBNA  single  0.970  0.020  1.090
 T8X  C35  HBO   single  0.970  0.020  1.090
 T8X  C36  HBP   single  0.970  0.020  1.090
 T8X  C36  HBPA  single  0.970  0.020  1.090
 T8X  C37  HBQ   single  0.970  0.020  1.090
 T8X  O10  HBR   single  0.850  0.020  0.980
 T8X  O11  HBRA  single  0.850  0.020  0.980
 T8X  O13  HOBX  single  0.850  0.020  0.980
 T8X  C41  HOBY  single  0.970  0.020  1.090
 T8X  C42  HOCA  single  0.970  0.020  1.090
 T8X  C43  HCB   single  0.970  0.020  1.090
 T8X  C44  HCC   single  0.970  0.020  1.090
 T8X  C45  HCD   single  0.970  0.020  1.090
 T8X  C46  HCE   single  0.970  0.020  1.090
 T8X  C46  HCF   single  0.970  0.020  1.090
 T8X  C47  HCG   single  0.970  0.020  1.090
 T8X  C47  HCGA  single  0.970  0.020  1.090
 T8X  C47  HCH   single  0.970  0.020  1.090
 T8X  C48  HCHA  single  0.970  0.020  1.090
 T8X  C48  HCHB  single  0.970  0.020  1.090
 T8X  C48  HCI   single  0.970  0.020  1.090
 T8X  C49  HCIA  single  0.970  0.020  1.090
 T8X  C49  HCIB  single  0.970  0.020  1.090
 T8X  C50  HCJ   single  0.970  0.020  1.090
 T8X  C50  HCJA  single  0.970  0.020  1.090
 T8X  C51  HCK   single  0.970  0.020  1.090
 T8X  C51  HCKA  single  0.970  0.020  1.090
 T8X  C52  HCL   single  0.970  0.020  1.090
 T8X  C52  HCLA  single  0.970  0.020  1.090
 T8X  C53  HCMA  single  0.970  0.020  1.090
 T8X  C53  HOCO  single  0.970  0.020  1.090
 T8X  C53  HCR   single  0.970  0.020  1.090
 T8X  C54  HCRA  single  0.970  0.020  1.090
 T8X  C54  HCRB  single  0.970  0.020  1.090
 T8X  C54  HCS   single  0.970  0.020  1.090
 T8X  C55  HCSA  single  0.970  0.020  1.090
 T8X  C55  HCSB  single  0.970  0.020  1.090
 T8X  C56  HCT   single  0.970  0.020  1.090
 T8X  C56  HCTA  single  0.970  0.020  1.090
 T8X  C56  HCU   single  0.970  0.020  1.090
 T8X  C38  HCUA  single  0.930  0.020  1.080
 T8X  C7   HCUB  single  0.970  0.020  1.090
 T8X  C8   H103  single  0.970  0.020  1.090
 T8X  C8   H104  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
 T8X  H1    C1   O5    105.64  3.000
 T8X  H1    C1   C2    110.52  3.000
 T8X  O5    C1   C2    109.93  3.000
 T8X  H1    C1   O1    111.53  3.000
 T8X  O5    C1   O1    112.89  3.000
 T8X  C2    C1   O1    106.38  3.000
 T8X  C41   O1   C1    116.70  3.000
 T8X  H2    C2   C3    109.84  3.000
 T8X  H2    C2   O2    110.63  3.000
 T8X  C3    C2   O2    107.64  3.000
 T8X  H2    C2   C1    108.56  3.000
 T8X  C3    C2   C1    109.33  3.000
 T8X  O2    C2   C1    110.83  3.000
 T8X  C22   O2   C2    118.70  3.000
 T8X  H3    C3   C4    109.81  3.000
 T8X  H3    C3   O3    110.41  3.000
 T8X  C4    C3   O3    108.86  3.000
 T8X  H3    C3   C2    110.57  3.000
 T8X  C4    C3   C2    109.56  3.000
 T8X  O3    C3   C2    107.58  3.000
 T8X  C40   O3   C3    120.06  3.000
 T8X  H4    C4   C5    108.28  3.000
 T8X  H4    C4   O4    111.12  3.000
 T8X  C5    C4   O4    111.45  3.000
 T8X  H4    C4   C3    107.93  3.000
 T8X  O4    C4   C3    107.86  3.000
 T8X  C5    C4   C3    110.16  3.000
 T8X  H5    O4   C4    109.04  3.000
 T8X  H6    C5   C6    109.18  3.000
 T8X  H6    C5   O5    110.66  3.000
 T8X  C6    C5   O5    106.97  3.000
 T8X  H6    C5   C4    109.30  3.000
 T8X  C6    C5   C4    110.46  3.000
 T8X  O5    C5   C4    110.25  3.000
 T8X  C5    O5   C1    115.82  3.000
 T8X  HO6   C6   H6A   106.93  3.000
 T8X  HO6   C6   O6    111.84  3.000
 T8X  H6A   C6   O6    111.61  3.000
 T8X  HO6   C6   C5    108.86  3.000
 T8X  H6A   C6   C5    108.04  3.000
 T8X  O6    C6   C5    109.43  3.000
 T8X  HAL   O6   C6    107.74  3.000
 T8X  HCUB  C7   HAM   107.59  3.000
 T8X  HCUB  C7   HALA  107.66  3.000
 T8X  HAM   C7   HALA  107.46  3.000
 T8X  HCUB  C7   C8    111.72  3.000
 T8X  HAM   C7   C8    111.04  3.000
 T8X  HALA  C7   C8    111.16  3.000
 T8X  H104  C8   H103  106.01  3.000
 T8X  H104  C8   C9    109.23  3.000
 T8X  H103  C8   C9    109.24  3.000
 T8X  H104  C8   C7    109.60  3.000
 T8X  H103  C8   C7    109.72  3.000
 T8X  C9    C8   C7    112.82  3.000
 T8X  HANA  C9   HAN   105.94  3.000
 T8X  HANA  C9   C10   109.39  3.000
 T8X  HAN   C9   C10   109.38  3.000
 T8X  HANA  C9   C8    109.30  3.000
 T8X  HAN   C9   C8    109.22  3.000
 T8X  C10   C9   C8    113.35  3.000
 T8X  HAOA  C10  HAO   105.96  3.000
 T8X  HAOA  C10  C11   109.30  3.000
 T8X  HAO   C10  C11   109.30  3.000
 T8X  HAOA  C10  C9    109.33  3.000
 T8X  HAO   C10  C9    109.39  3.000
 T8X  C11   C10  C9    113.30  3.000
 T8X  HAPA  C11  HAP   105.97  3.000
 T8X  HAPA  C11  C12   109.38  3.000
 T8X  HAP   C11  C12   109.37  3.000
 T8X  HAPA  C11  C10   109.35  3.000
 T8X  HAP   C11  C10   109.27  3.000
 T8X  C12   C11  C10   113.24  3.000
 T8X  HAQA  C12  HAQ   105.95  3.000
 T8X  HAQA  C12  C13   109.28  3.000
 T8X  HAQ   C12  C13   109.29  3.000
 T8X  HAQA  C12  C11   109.31  3.000
 T8X  HAQ   C12  C11   109.37  3.000
 T8X  C13   C12  C11   113.37  3.000
 T8X  HARA  C13  HAR   105.98  3.000
 T8X  HARA  C13  C14   109.40  3.000
 T8X  HAR   C13  C14   109.38  3.000
 T8X  HARA  C13  C12   109.37  3.000
 T8X  HAR   C13  C12   109.30  3.000
 T8X  C14   C13  C12   113.16  3.000
 T8X  HASA  C14  HAS   105.94  3.000
 T8X  HASA  C14  C15   109.26  3.000
 T8X  HAS   C14  C15   109.27  3.000
 T8X  HASA  C14  C13   109.28  3.000
 T8X  HAS   C14  C13   109.36  3.000
 T8X  C15   C14  C13   113.45  3.000
 T8X  HAVA  C17  HAV   106.04  3.000
 T8X  HAVA  C17  C18   109.49  3.000
 T8X  HAV   C17  C18   109.38  3.000
 T8X  HAVA  C17  C16   109.42  3.000
 T8X  HAV   C17  C16   109.35  3.000
 T8X  C18   C17  C16   112.92  3.000
 T8X  HAWA  C18  HAW   105.98  3.000
 T8X  HAWA  C18  C19   109.16  3.000
 T8X  HAW   C18  C19   109.23  3.000
 T8X  HAWA  C18  C17   109.22  3.000
 T8X  HAW   C18  C17   109.39  3.000
 T8X  C19   C18  C17   113.57  3.000
 T8X  HAXA  C19  HAX   106.12  3.000
 T8X  HAXA  C19  C20   109.85  3.000
 T8X  HAX   C19  C20   109.48  3.000
 T8X  HAXA  C19  C18   109.52  3.000
 T8X  HAX   C19  C18   109.36  3.000
 T8X  C20   C19  C18   112.30  3.000
 T8X  HAYA  C20  HAY   106.74  3.000
 T8X  HAYA  C20  C21   109.11  3.000
 T8X  HAY   C20  C21   109.90  3.000
 T8X  HAYA  C20  C19   109.22  3.000
 T8X  HAY   C20  C19   109.46  3.000
 T8X  C21   C20  C19   112.25  3.000
 T8X  O7    C22  C21   125.43  3.000
 T8X  O7    C22  O2    123.26  3.000
 T8X  C21   C22  O2    111.30  3.000
 T8X  HBCA  C23  HBC   106.01  3.000
 T8X  HBCA  C23  C49   109.31  3.000
 T8X  HBC   C23  C49   109.29  3.000
 T8X  HBCA  C23  C24   109.37  3.000
 T8X  HBC   C23  C24   109.42  3.000
 T8X  C49   C23  C24   113.19  3.000
 T8X  HBDA  C24  HBD   105.98  3.000
 T8X  HBDA  C24  C25   109.21  3.000
 T8X  HBD   C24  C25   109.29  3.000
 T8X  HBDA  C24  C23   109.33  3.000
 T8X  HBD   C24  C23   109.36  3.000
 T8X  C25   C24  C23   113.41  3.000
 T8X  HBEA  C25  HBE   106.02  3.000
 T8X  HBEA  C25  C26   109.44  3.000
 T8X  HBE   C25  C26   109.38  3.000
 T8X  HBEA  C25  C24   109.32  3.000
 T8X  HBE   C25  C24   109.33  3.000
 T8X  C26   C25  C24   113.10  3.000
 T8X  HBFA  C26  HBF   105.97  3.000
 T8X  HBFA  C26  C27   109.18  3.000
 T8X  HBF   C26  C27   109.28  3.000
 T8X  HBFA  C26  C25   109.30  3.000
 T8X  HBF   C26  C25   109.34  3.000
 T8X  C27   C26  C25   113.50  3.000
 T8X  HBGA  C27  HBG   106.03  3.000
 T8X  HBGA  C27  C28   109.47  3.000
 T8X  HBG   C27  C28   109.39  3.000
 T8X  HBGA  C27  C26   109.36  3.000
 T8X  HBG   C27  C26   109.34  3.000
 T8X  C28   C27  C26   113.01  3.000
 T8X  HBHA  C28  HBH   105.95  3.000
 T8X  HBHA  C28  C29   109.14  3.000
 T8X  HBH   C28  C29   109.27  3.000
 T8X  HBHA  C28  C27   109.27  3.000
 T8X  HBH   C28  C27   109.32  3.000
 T8X  C29   C28  C27   113.61  3.000
 T8X  HBIA  C29  HBI   106.04  3.000
 T8X  HBIA  C29  C30   109.49  3.000
 T8X  HBI   C29  C30   109.42  3.000
 T8X  HBIA  C29  C28   109.41  3.000
 T8X  HBI   C29  C28   109.35  3.000
 T8X  C30   C29  C28   112.90  3.000
 T8X  HBJA  C30  HBJ   105.92  3.000
 T8X  HBJA  C30  C31   109.09  3.000
 T8X  HBJ   C30  C31   109.31  3.000
 T8X  HBJA  C30  C29   109.23  3.000
 T8X  HBJ   C30  C29   109.29  3.000
 T8X  C31   C30  C29   113.71  3.000
 T8X  HBLA  C32  HBL   105.76  3.000
 T8X  HBLA  C32  C33   108.83  3.000
 T8X  HBL   C32  C33   109.30  3.000
 T8X  HBLA  C32  C31   109.29  3.000
 T8X  HBL   C32  C31   107.93  3.000
 T8X  C33   C32  C31   115.30  3.000
 T8X  HBM   C33  C54   107.67  3.000
 T8X  HBM   C33  C34   108.72  3.000
 T8X  C54   C33  C34   109.06  3.000
 T8X  HBM   C33  C32   108.01  3.000
 T8X  C54   C33  C32   111.87  3.000
 T8X  C34   C33  C32   111.41  3.000
 T8X  HBNA  C34  HBN   105.95  3.000
 T8X  HBNA  C34  C35   108.13  3.000
 T8X  HBN   C34  C35   109.52  3.000
 T8X  HBNA  C34  C33   108.65  3.000
 T8X  HBN   C34  C33   107.43  3.000
 T8X  C35   C34  C33   116.66  3.000
 T8X  HBO   C35  C53   107.67  3.000
 T8X  HBO   C35  C36   108.20  3.000
 T8X  C53   C35  C36   109.21  3.000
 T8X  HBO   C35  C34   108.81  3.000
 T8X  C53   C35  C34   111.54  3.000
 T8X  C36   C35  C34   111.28  3.000
 T8X  HBPA  C36  HBP   106.04  3.000
 T8X  HBPA  C36  C37   108.05  3.000
 T8X  HBP   C36  C37   108.85  3.000
 T8X  HBPA  C36  C35   108.64  3.000
 T8X  HBP   C36  C35   108.45  3.000
 T8X  C37   C36  C35   116.33  3.000
 T8X  HBQ   C37  C48   108.31  3.000
 T8X  HBQ   C37  C38   109.46  3.000
 T8X  C48   C37  C38   109.07  3.000
 T8X  HBQ   C37  C36   109.16  3.000
 T8X  C48   C37  C36   112.14  3.000
 T8X  C38   C37  C36   108.67  3.000
 T8X  HCUA  C38  C39   117.55  3.000
 T8X  HCUA  C38  C37   114.62  3.000
 T8X  C39   C38  C37   127.82  3.000
 T8X  O8    C40  C39   125.29  3.000
 T8X  O8    C40  O3    123.55  3.000
 T8X  C39   C40  O3    111.15  3.000
 T8X  S1    O9   C42   117.91  3.000
 T8X  HBR   O10  C43   107.50  3.000
 T8X  HBRA  O11  C44   109.17  3.000
 T8X  C45   O12  C41   115.35  3.000
 T8X  HOBY  C41  C42   109.94  3.000
 T8X  HOBY  C41  O12   105.83  3.000
 T8X  C42   C41  O12   111.05  3.000
 T8X  HOBY  C41  O1    111.22  3.000
 T8X  C42   C41  O1    107.12  3.000
 T8X  O12   C41  O1    111.73  3.000
 T8X  HOCA  C42  C43   108.05  3.000
 T8X  HOCA  C42  C41   107.60  3.000
 T8X  C43   C42  C41   110.65  3.000
 T8X  HOCA  C42  O9    111.61  3.000
 T8X  C43   C42  O9    108.87  3.000
 T8X  C41   C42  O9    110.04  3.000
 T8X  HCB   C43  C44   108.08  3.000
 T8X  HCB   C43  C42   109.00  3.000
 T8X  C44   C43  C42   109.14  3.000
 T8X  HCB   C43  O10   110.90  3.000
 T8X  C44   C43  O10   111.45  3.000
 T8X  C42   C43  O10   108.22  3.000
 T8X  HCC   C44  C45   108.84  3.000
 T8X  HCC   C44  C43   108.20  3.000
 T8X  C45   C44  C43   110.05  3.000
 T8X  HCC   C44  O11   110.98  3.000
 T8X  C45   C44  O11   111.43  3.000
 T8X  C43   C44  O11   107.28  3.000
 T8X  HCD   C45  C46   108.43  3.000
 T8X  HCD   C45  C44   108.24  3.000
 T8X  C46   C45  C44   112.44  3.000
 T8X  HCD   C45  O12   110.55  3.000
 T8X  C46   C45  O12   107.44  3.000
 T8X  C44   C45  O12   109.75  3.000
 T8X  HCF   C46  HCE   107.06  3.000
 T8X  HCF   C46  C45   108.32  3.000
 T8X  HCE   C46  C45   109.22  3.000
 T8X  HCF   C46  O13   111.47  3.000
 T8X  HCE   C46  O13   111.81  3.000
 T8X  C45   C46  O13   108.88  3.000
 T8X  HCH   C47  HCGA  107.28  3.000
 T8X  HCH   C47  HCG   107.58  3.000
 T8X  HCGA  C47  HCG   107.04  3.000
 T8X  HCH   C47  C39   111.50  3.000
 T8X  HCGA  C47  C39   111.43  3.000
 T8X  HCG   C47  C39   111.77  3.000
 T8X  HCI   C48  HCHB  107.88  3.000
 T8X  HCI   C48  HCHA  107.79  3.000
 T8X  HCHB  C48  HCHA  107.57  3.000
 T8X  HCI   C48  C37   110.97  3.000
 T8X  HCHB  C48  C37   111.04  3.000
 T8X  HCHA  C48  C37   111.42  3.000
 T8X  HCIB  C49  HCIA  105.99  3.000
 T8X  HCIB  C49  C50   109.37  3.000
 T8X  HCIA  C49  C50   109.35  3.000
 T8X  HCIB  C49  C23   109.30  3.000
 T8X  HCIA  C49  C23   109.24  3.000
 T8X  C50   C49  C23   113.33  3.000
 T8X  HCJA  C50  HCJ   106.00  3.000
 T8X  HCJA  C50  C51   109.30  3.000
 T8X  HCJ   C50  C51   109.27  3.000
 T8X  HCJA  C50  C49   109.36  3.000
 T8X  HCJ   C50  C49   109.40  3.000
 T8X  C51   C50  C49   113.26  3.000
 T8X  HCKA  C51  HCK   106.00  3.000
 T8X  HCKA  C51  C52   109.40  3.000
 T8X  HCK   C51  C52   109.37  3.000
 T8X  HCKA  C51  C50   109.31  3.000
 T8X  HCK   C51  C50   109.26  3.000
 T8X  C52   C51  C50   113.25  3.000
 T8X  HCLA  C52  HCL   105.97  3.000
 T8X  HCLA  C52  C55   109.24  3.000
 T8X  HCL   C52  C55   109.20  3.000
 T8X  HCLA  C52  C51   109.37  3.000
 T8X  HCL   C52  C51   109.42  3.000
 T8X  C55   C52  C51   113.38  3.000
 T8X  O16   S1   O15   115.36  3.000
 T8X  O15   S1   O14   114.46  3.000
 T8X  O16   S1   O14   113.34  3.000
 T8X  O15   S1   O9    100.50  3.000
 T8X  O14   S1   O9    105.47  3.000
 T8X  O16   S1   O9    105.88  3.000
 T8X  HCR   C53  HOCO  107.69  3.000
 T8X  HCR   C53  HCMA  107.39  3.000
 T8X  HOCO  C53  HCMA  107.36  3.000
 T8X  HCR   C53  C35   111.02  3.000
 T8X  HOCO  C53  C35   111.17  3.000
 T8X  HCMA  C53  C35   112.02  3.000
 T8X  HCS   C54  HCRB  107.23  3.000
 T8X  HCS   C54  HCRA  107.41  3.000
 T8X  HCRB  C54  HCRA  107.65  3.000
 T8X  HCS   C54  C33   110.93  3.000
 T8X  HCRB  C54  C33   112.49  3.000
 T8X  HCRA  C54  C33   110.90  3.000
 T8X  HCSB  C55  HCSA  106.06  3.000
 T8X  HCSB  C55  C56   109.68  3.000
 T8X  HCSA  C55  C56   109.61  3.000
 T8X  HCSB  C55  C52   109.27  3.000
 T8X  HCSA  C55  C52   109.23  3.000
 T8X  C56   C55  C52   112.77  3.000
 T8X  HCU   C56  HCTA  107.59  3.000
 T8X  HCU   C56  HCT   107.60  3.000
 T8X  HCTA  C56  HCT   107.45  3.000
 T8X  HCU   C56  C55   111.76  3.000
 T8X  HCTA  C56  C55   111.07  3.000
 T8X  HCT   C56  C55   111.16  3.000
 T8X  HOBX  O13  C46   107.96  3.000
 T8X  HAZA  C21  HAZ   105.29  3.000
 T8X  HAZA  C21  C22   107.97  3.000
 T8X  HAZ   C21  C22   108.78  3.000
 T8X  HAZA  C21  C20   110.70  3.000
 T8X  HAZ   C21  C20   110.54  3.000
 T8X  C22   C21  C20   113.21  3.000
 T8X  C47   C39  C40   118.52  3.000
 T8X  C47   C39  C38   125.07  3.000
 T8X  C40   C39  C38   116.40  3.000
 T8X  HATA  C15  HAT   106.00  3.000
 T8X  HATA  C15  C16   109.44  3.000
 T8X  HAT   C15  C16   109.38  3.000
 T8X  HATA  C15  C14   109.39  3.000
 T8X  HAT   C15  C14   109.32  3.000
 T8X  C16   C15  C14   113.07  3.000
 T8X  HBKA  C31  HBK   106.12  3.000
 T8X  HBKA  C31  C32   109.49  3.000
 T8X  HBK   C31  C32   110.43  3.000
 T8X  HBKA  C31  C30   109.42  3.000
 T8X  HBK   C31  C30   108.96  3.000
 T8X  C32   C31  C30   112.23  3.000
 T8X  HAUA  C16  HAU   105.94  3.000
 T8X  HAUA  C16  C17   109.23  3.000
 T8X  HAU   C16  C17   109.25  3.000
 T8X  HAUA  C16  C15   109.25  3.000
 T8X  HAU   C16  C15   109.35  3.000
 T8X  C17   C16  C15   113.53  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
 T8X  Var_01  C21   C22  O2   C2   -178.41  30.0  3
 T8X  Var_02  C39   C40  O3   C3   -179.85  30.0  3
 T8X  Var_03  O16   S1   O9   C42   -50.51  30.0  3
 T8X  Var_04  C40   C39  C38  C37   179.68   0.0  2
 T8X  Var_05  C20   C21  C22  O2    167.98  30.0  1
 T8X  Var_06  C38   C39  C40  O3    176.69  30.0  1
 T8X  Var_07  C10   C9   C8   C7   -179.90  30.0  1
 T8X  Var_08  C11   C10  C9   C8    179.69  30.0  1
 T8X  Var_09  C12   C11  C10  C9   -179.81  30.0  3
 T8X  Var_10  C13   C12  C11  C10   179.75  30.0  3
 T8X  Var_11  C14   C13  C12  C11  -179.77  30.0  1
 T8X  Var_12  C15   C14  C13  C12   179.76  30.0  3
 T8X  Var_13  C16   C15  C14  C13  -179.64  30.0  1
 T8X  Var_14  C17   C16  C15  C14   179.78  30.0  1
 T8X  Var_15  C18   C17  C16  C15  -179.37  30.0  1
 T8X  Var_16  C19   C18  C17  C16   179.88  30.0  1
 T8X  Var_17  C20   C19  C18  C17  -178.62  30.0  3
 T8X  Var_18  C21   C20  C19  C18   179.74  30.0  3
 T8X  Var_19  C22   C21  C20  C19  -176.31  30.0  3
 T8X  Var_20  C26   C25  C24  C23  -179.74  30.0  1
 T8X  Var_21  C51   C50  C49  C23   179.98  30.0  1
 T8X  Var_22  C50   C49  C23  C24  -179.77  30.0  1
 T8X  Var_23  C27   C26  C25  C24   179.75  30.0  3
 T8X  Var_24  C49   C23  C24  C25   179.88  30.0  1
 T8X  Var_25  C28   C27  C26  C25  -179.69  30.0  1
 T8X  Var_26  C29   C28  C27  C26   179.54  30.0  3
 T8X  Var_27  C30   C29  C28  C27  -179.63  30.0  1
 T8X  Var_28  C31   C30  C29  C28   179.49  30.0  3
 T8X  Var_29  C32   C31  C30  C29  -179.05  30.0  1
 T8X  Var_30  C33   C32  C31  C30  -175.74  30.0  1
 T8X  Var_31  C52   C51  C50  C49  -179.74  30.0  1
 T8X  Var_32  C55   C52  C51  C50  -179.90  30.0  1
 T8X  Var_33  C56   C55  C52  C51  -179.56  30.0  1
 T8X  Var_34  HALA  C7   C8   C9    -59.96  30.0  3
 T8X  Var_35  HCG   C47  C39  C38   119.39  30.0  3
 T8X  Var_36  HCT   C56  C55  C52   -59.52  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T8X  chir_01  C1   C2   O1   O5   negativ
 T8X  chir_02  C2   O2   C3   C1   positiv
 T8X  chir_03  C3   O3   C4   C2   negativ
 T8X  chir_04  C4   O4   C5   C3   positiv
 T8X  chir_05  C5   O5   C4   C6   negativ
 T8X  chir_06  C33  C32  C34  C54  negativ
 T8X  chir_07  C35  C34  C36  C53  negativ
 T8X  chir_08  C37  C48  C38  C36  positiv
 T8X  chir_09  C41  O1   O12  C42  negativ
 T8X  chir_10  C42  O9   C43  C41  positiv
 T8X  chir_11  C43  O10  C42  C44  positiv
 T8X  chir_12  C44  O11  C45  C43  positiv
 T8X  chir_13  C45  O12  C44  C46  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
 T8X  plan-1  O2    0.020
 T8X  plan-1  C22   0.020
 T8X  plan-1  O7    0.020
 T8X  plan-1  C21   0.020
 T8X  plan-2  C37   0.020
 T8X  plan-2  C38   0.020
 T8X  plan-2  C40   0.020
 T8X  plan-2  C47   0.020
 T8X  plan-2  HCUA  0.020
 T8X  plan-2  C39   0.020
 T8X  plan-3  O3    0.020
 T8X  plan-3  C40   0.020
 T8X  plan-3  O8    0.020
 T8X  plan-3  C39   0.020

