# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:57:08 2022
#   Inital geometry file: a 328 line input string
#   Ligand name: (2R)-2-hydroxy-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
#
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
 SFT  SFT  (2R)-2-hydroxy-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracosanamide  ligand  154  62  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SFT
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
 SFT  C42   C  CH3    0  -0.662   24.7682   -3.1523  -0.4221
 SFT  C32   C  CH2    0  -0.419   23.5656   -2.2185  -0.4022
 SFT  C22   C  CH2    0  -0.406   22.2423   -2.9648  -0.2842
 SFT  CCA   C  CH2    0  -0.412   21.0280   -2.0446  -0.2603
 SFT  C02   C  CH2    0  -0.411   19.7088   -2.7955  -0.1291
 SFT  C91   C  CH2    0  -0.412   18.4919   -1.8787  -0.1013
 SFT  C81   C  CH2    0  -0.412   17.1755   -2.6327   0.0392
 SFT  C71   C  CH2    0  -0.412   15.9565   -1.7190   0.0724
 SFT  C61   C  CH2    0  -0.412   14.6426   -2.4764   0.2177
 SFT  C51   C  CH2    0  -0.412   13.4214   -1.5658   0.2567
 SFT  C41   C  CH2    0  -0.412   12.1095   -2.3269   0.4012
 SFT  C31   C  CH2    0  -0.412   10.8862   -1.4195   0.4453
 SFT  C21   C  CH2    0  -0.412    9.5757   -2.1846   0.5805
 SFT  CBA   C  CH2    0  -0.412    8.3504   -1.2803   0.6330
 SFT  C01   C  CH2    0  -0.412    7.0401   -2.0496   0.7442
 SFT  C9'   C  CH2    0  -0.411    5.8138   -1.1478   0.8101
 SFT  C8'   C  CH2    0  -0.412    4.5007   -1.9184   0.8734
 SFT  C7'   C  CH2    0  -0.427    3.2784   -1.0130   0.9565
 SFT  C6'   C  CH2    0  -0.406    1.9575   -1.7725   0.9395
 SFT  C5'   C  CH2    0  -0.437    0.7523   -0.8427   0.9841
 SFT  C4'   C  CH2    0  -0.403   -0.5851   -1.5645   0.8792
 SFT  C3'   C  CH2    0  -0.474   -1.7497   -0.5839   0.9033
 SFT  C2'   C  CH1    0  -0.057   -3.1172   -1.2358   0.6690
 SFT  O2'   O  OH1    0  -0.662   -3.3546   -2.3290   1.5077
 SFT  C1'   C  C      0   0.503   -4.2160   -0.1888   0.8625
 SFT  O1'   O  O      0  -0.487   -4.9462   -0.2348   1.8429
 SFT  N1    N  NH1    0  -0.647   -4.2828    0.7681  -0.0746
 SFT  C2    C  CH1    0  -0.152   -5.2086    1.8826  -0.0349
 SFT  C1    C  CH2    0  -0.190   -4.5434    3.1504   0.4934
 SFT  O1    O  O2     0  -0.499   -3.5435    3.6244  -0.3903
 SFT  C1B   C  CH1    0   0.300   -2.2358    3.3176  -0.0775
 SFT  C2B   C  CH1    0  -0.019   -1.4560    3.1101  -1.3775
 SFT  O2B   O  OH1    0  -0.664   -1.9447    1.9756  -2.0543
 SFT  O5'   O  O2     0  -0.489   -1.7010    4.3781   0.6654
 SFT  C5B   C  CH1    0  -0.011   -0.3721    4.1233   1.0744
 SFT  C6B   C  CH2    0  -0.166    0.0637    5.2245   2.0151
 SFT  O6'   O  OH1    0  -0.669   -0.6985    5.1428   3.1953
 SFT  C4B   C  CH1    0  -0.009    0.5452    4.0037  -0.1441
 SFT  O4'   O  OH1    0  -0.671    0.5847    5.1977  -0.8878
 SFT  C3B   C  CH1    0  -0.004    0.0152    2.8912  -1.0462
 SFT  O3'   O  OC2    0  -0.621    0.7318    2.8331  -2.2627
 SFT  S     S  S      0   1.574    1.9508    1.7369  -2.4144
 SFT  O3S   O  OS     0  -0.738    2.4598    2.1017  -3.7353
 SFT  O1S   O  OS    -1  -0.722    1.3147    0.4211  -2.3516
 SFT  O2S   O  OS     0  -0.724    2.8719    2.0097  -1.3080
 SFT  C3    C  CH1    0   0.010   -5.8314    2.0661  -1.4378
 SFT  O2    O  OH1    0  -0.654   -6.5901    3.2423  -1.5076
 SFT  C4    C  C1     0  -0.259   -6.5979    0.8360  -1.8377
 SFT  C5    C  C1     0  -0.206   -7.8476    0.8144  -2.2892
 SFT  C6    C  CH2    0  -0.480   -8.5934   -0.4379  -2.6270
 SFT  C7    C  CH2    0  -0.414   -9.7905   -0.6649  -1.7026
 SFT  C8    C  CH2    0  -0.414  -10.5479   -1.9474  -2.0217
 SFT  C9    C  CH2    0  -0.412  -11.7299   -2.1928  -1.0922
 SFT  C10   C  CH2    0  -0.412  -12.4588   -3.4990  -1.3821
 SFT  C11   C  CH2    0  -0.412  -13.6332   -3.7558  -0.4459
 SFT  C12   C  CH2    0  -0.412  -14.3430   -5.0754  -0.7217
 SFT  C13   C  CH2    0  -0.412  -15.5112   -5.3412   0.2197
 SFT  C14   C  CH2    0  -0.411  -16.2098   -6.6682  -0.0493
 SFT  C15   C  CH2    0  -0.411  -17.3725   -6.9404   0.8970
 SFT  C16   C  CH2    0  -0.406  -18.0668   -8.2700   0.6303
 SFT  C17   C  CH2    0  -0.419  -19.2244   -8.5484   1.5815
 SFT  C18   C  CH3    0  -0.662  -19.9123   -9.8776   1.3024
 SFT  H2'1  H  HCH3   0   0.215   24.8121   -3.7543   0.4877
 SFT  H2'2  H  HCH3   0   0.216   24.7177   -3.8392  -1.2688
 SFT  H2'3  H  HCH3   0   0.225   25.7063   -2.6014  -0.4982
 SFT  H2A1  H  HCH2   0   0.210   23.6598   -1.5161   0.4321
 SFT  H2A2  H  HCH2   0   0.210   23.5585   -1.6084  -1.3111
 SFT  H2B1  H  HCH2   0   0.206   22.1472   -3.6686  -1.1188
 SFT  H2B2  H  HCH2   0   0.205   22.2519   -3.5758   0.6258
 SFT  H2C1  H  HCH2   0   0.206   21.1268   -1.3366   0.5703
 SFT  H2C2  H  HCH2   0   0.206   21.0134   -1.4389  -1.1735
 SFT  H2D1  H  HCH2   0   0.206   19.6093   -3.5035  -0.9595
 SFT  H2D2  H  HCH2   0   0.206   19.7258   -3.4016   0.7839
 SFT  H1'1  H  HCH2   0   0.206   18.5935   -1.1678   0.7263
 SFT  H1'2  H  HCH2   0   0.206   18.4706   -1.2759  -1.0165
 SFT  H1A1  H  HCH2   0   0.206   17.0731   -3.3425  -0.7894
 SFT  H1A2  H  HCH2   0   0.206   17.1994   -3.2372   0.9531
 SFT  H1B1  H  HCH2   0   0.206   16.0597   -1.0082   0.9000
 SFT  H1B2  H  HCH2   0   0.206   15.9300   -1.1160  -0.8423
 SFT  H1C1  H  HCH2   0   0.206   14.5385   -3.1855  -0.6112
 SFT  H1C2  H  HCH2   0   0.206   14.6715   -3.0819   1.1309
 SFT  H1D1  H  HCH2   0   0.206   13.5244   -0.8576   1.0865
 SFT  H1D2  H  HCH2   0   0.206   13.3916   -0.9595  -0.6559
 SFT  H1E1  H  HCH2   0   0.206   12.0061   -3.0329  -0.4304
 SFT  H1E2  H  HCH2   0   0.206   12.1411   -2.9360   1.3118
 SFT  H1F1  H  HCH2   0   0.206   10.9860   -0.7176   1.2809
 SFT  H1F2  H  HCH2   0   0.206   10.8566   -0.8059  -0.4624
 SFT  H1G1  H  HCH2   0   0.206    9.4747   -2.8817  -0.2590
 SFT  H1G2  H  HCH2   0   0.206    9.6075   -2.8038   1.4843
 SFT  H1H1  H  HCH2   0   0.206    8.4434   -0.5932   1.4816
 SFT  H1H2  H  HCH2   0   0.206    8.3257   -0.6505  -0.2637
 SFT  H1I1  H  HCH2   0   0.205    6.9450   -2.7274  -0.1118
 SFT  H1I2  H  HCH2   0   0.206    7.0675   -2.6896   1.6335
 SFT  H9'1  H  HCH2   0   0.205    5.8940   -0.4899   1.6829
 SFT  H9'2  H  HCH2   0   0.205    5.8015   -0.4871  -0.0644
 SFT  H8'1  H  HCH2   0   0.203    4.4177   -2.5599  -0.0116
 SFT  H8'2  H  HCH2   0   0.204    4.5149   -2.5952   1.7354
 SFT  H7'1  H  HCH2   0   0.199    3.3374   -0.4097   1.8701
 SFT  H7'2  H  HCH2   0   0.227    3.2890   -0.3002   0.1254
 SFT  H6'1  H  HCH2   0   0.202    1.9056   -2.3844   0.0317
 SFT  H6'2  H  HCH2   0   0.202    1.9194   -2.4736   1.7810
 SFT  H5'1  H  HCH2   0   0.199    0.7783   -0.2568   1.9103
 SFT  H5'2  H  HCH2   0   0.240    0.8412   -0.1284   0.1609
 SFT  H4'1  H  HCH2   0   0.210   -0.6135   -2.1430  -0.0512
 SFT  H4'2  H  HCH2   0   0.218   -0.6855   -2.2846   1.6950
 SFT  H3'1  H  HCH2   0   0.232   -1.7548   -0.0387   1.8542
 SFT  H3'2  H  HCH2   0   0.219   -1.5892    0.1608   0.1182
 SFT  H2'   H  HCH1   0   0.252   -3.1501   -1.6039  -0.3631
 SFT  HA    H  HOH1   0   0.442   -3.7732   -1.9930   2.3109
 SFT  H1    H  HNH1   0   0.397   -3.6178    0.7485  -0.8353
 SFT  H2    H  HCH1   0   0.271   -6.0056    1.6254   0.6685
 SFT  HA1   H  HCH2   0   0.246   -5.2890    3.9379   0.6070
 SFT  HB2   H  HCH2   0   0.241   -4.1346    2.9504   1.4894
 SFT  H1'   H  HCH1   0   0.177   -2.1768    2.3937   0.5260
 SFT  H2B   H  HCH1   0   0.252   -1.5573    4.0136  -1.9917
 SFT  HB    H  HOH1   0   0.466   -2.5579    2.2627  -2.7362
 SFT  H5'   H  HCH1   0   0.214   -0.3235    3.1683   1.6267
 SFT  H6A1  H  HCH2   0   0.208    1.1349    5.0898   2.2148
 SFT  H6A2  H  HCH2   0   0.202   -0.0557    6.1983   1.5235
 SFT  H6'   H  HOH1   0   0.457   -0.3883    5.8258   3.7964
 SFT  H4'   H  HCH1   0   0.249    1.5437    3.7170   0.2050
 SFT  HC    H  HOH1   0   0.459    1.2778    5.7601  -0.5327
 SFT  H3'   H  HCH1   0   0.244    0.0963    1.9466  -0.4908
 SFT  H3    H  HCH1   0   0.237   -5.0086    2.2071  -2.1502
 SFT  HD    H  HOH1   0   0.449   -7.3571    3.1515  -0.9298
 SFT  H4    H  H      0   0.247   -6.0617   -0.1035  -1.7391
 SFT  H5    H  H      0   0.233   -8.3997    1.7430  -2.4115
 SFT  H6C1  H  HCH2   0   0.228   -8.9517   -0.3859  -3.6609
 SFT  H6C2  H  HCH2   0   0.227   -7.9206   -1.2983  -2.5702
 SFT  H7C1  H  HCH2   0   0.215   -9.4394   -0.6969  -0.6663
 SFT  H7C2  H  HCH2   0   0.214  -10.4705    0.1909  -1.7687
 SFT  H8C1  H  HCH2   0   0.209  -10.9003   -1.9163  -3.0586
 SFT  H8C2  H  HCH2   0   0.209   -9.8592   -2.7972  -1.9611
 SFT  H9C1  H  HCH2   0   0.207  -11.3783   -2.1981  -0.0544
 SFT  H9C2  H  HCH2   0   0.208  -12.4331   -1.3564  -1.1691
 SFT  H101  H  HCH2   0   0.206  -12.8148   -3.4956  -2.4184
 SFT  H102  H  HCH2   0   0.206  -11.7505   -4.3316  -1.3087
 SFT  H111  H  HCH2   0   0.206  -13.2782   -3.7458   0.5909
 SFT  H112  H  HCH2   0   0.207  -14.3503   -2.9316  -0.5277
 SFT  H121  H  HCH2   0   0.206  -14.7017   -5.0857  -1.7571
 SFT  H122  H  HCH2   0   0.206  -13.6223   -5.8970  -0.6437
 SFT  H131  H  HCH2   0   0.206  -15.1528   -5.3240   1.2552
 SFT  H132  H  HCH2   0   0.206  -16.2368   -4.5244   0.1376
 SFT  H141  H  HCH2   0   0.206  -16.5719   -6.6847  -1.0834
 SFT  H142  H  HCH2   0   0.206  -15.4818   -7.4833   0.0287
 SFT  H151  H  HCH2   0   0.205  -17.0099   -6.9219   1.9309
 SFT  H152  H  HCH2   0   0.206  -18.1024   -6.1271   0.8183
 SFT  H161  H  HCH2   0   0.205  -18.4342   -8.2873  -0.4021
 SFT  H162  H  HCH2   0   0.206  -17.3360   -9.0832   0.7040
 SFT  H171  H  HCH2   0   0.209  -18.8553   -8.5349   2.6120
 SFT  H172  H  HCH2   0   0.210  -19.9535   -7.7355   1.5108
 SFT  H181  H  HCH3   0   0.225  -20.7329  -10.0604   1.9970
 SFT  H182  H  HCH3   0   0.215  -20.3231   -9.9032   0.2912
 SFT  H183  H  HCH3   0   0.215  -19.2118  -10.7103   1.3926

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
 SFT  C42  C32   single  1.523  0.020  1.523
 SFT  C42  H2'1  single  0.970  0.020  1.090
 SFT  C42  H2'2  single  0.970  0.020  1.090
 SFT  C42  H2'3  single  0.970  0.020  1.090
 SFT  C32  C22   single  1.524  0.020  1.524
 SFT  C32  H2A1  single  0.970  0.020  1.090
 SFT  C32  H2A2  single  0.970  0.020  1.090
 SFT  C22  CCA   single  1.524  0.020  1.524
 SFT  C22  H2B1  single  0.970  0.020  1.090
 SFT  C22  H2B2  single  0.970  0.020  1.090
 SFT  CCA  C02   single  1.524  0.020  1.524
 SFT  CCA  H2C1  single  0.970  0.020  1.090
 SFT  CCA  H2C2  single  0.970  0.020  1.090
 SFT  C02  C91   single  1.524  0.020  1.524
 SFT  C02  H2D1  single  0.970  0.020  1.090
 SFT  C02  H2D2  single  0.970  0.020  1.090
 SFT  C91  C81   single  1.524  0.020  1.524
 SFT  C91  H1'1  single  0.970  0.020  1.090
 SFT  C91  H1'2  single  0.970  0.020  1.090
 SFT  C81  C71   single  1.524  0.020  1.524
 SFT  C81  H1A1  single  0.970  0.020  1.090
 SFT  C81  H1A2  single  0.970  0.020  1.090
 SFT  C71  C61   single  1.524  0.020  1.524
 SFT  C71  H1B1  single  0.970  0.020  1.090
 SFT  C71  H1B2  single  0.970  0.020  1.090
 SFT  C61  C51   single  1.524  0.020  1.524
 SFT  C61  H1C1  single  0.970  0.020  1.090
 SFT  C61  H1C2  single  0.970  0.020  1.090
 SFT  C51  C41   single  1.524  0.020  1.524
 SFT  C51  H1D1  single  0.970  0.020  1.090
 SFT  C51  H1D2  single  0.970  0.020  1.090
 SFT  C41  C31   single  1.524  0.020  1.524
 SFT  C41  H1E1  single  0.970  0.020  1.090
 SFT  C41  H1E2  single  0.970  0.020  1.090
 SFT  C31  C21   single  1.524  0.020  1.524
 SFT  C31  H1F1  single  0.970  0.020  1.090
 SFT  C31  H1F2  single  0.970  0.020  1.090
 SFT  C21  CBA   single  1.524  0.020  1.524
 SFT  C21  H1G1  single  0.970  0.020  1.090
 SFT  C21  H1G2  single  0.970  0.020  1.090
 SFT  CBA  C01   single  1.524  0.020  1.524
 SFT  CBA  H1H1  single  0.970  0.020  1.090
 SFT  CBA  H1H2  single  0.970  0.020  1.090
 SFT  C01  C9'   single  1.524  0.020  1.524
 SFT  C01  H1I1  single  0.970  0.020  1.090
 SFT  C01  H1I2  single  0.970  0.020  1.090
 SFT  C9'  C8'   single  1.524  0.020  1.524
 SFT  C9'  H9'1  single  0.970  0.020  1.090
 SFT  C9'  H9'2  single  0.970  0.020  1.090
 SFT  C8'  C7'   single  1.523  0.020  1.523
 SFT  C8'  H8'1  single  0.970  0.020  1.090
 SFT  C8'  H8'2  single  0.970  0.020  1.090
 SFT  C7'  C6'   single  1.524  0.020  1.524
 SFT  C7'  H7'1  single  0.970  0.020  1.090
 SFT  C7'  H7'2  single  0.970  0.020  1.090
 SFT  C6'  C5'   single  1.523  0.020  1.523
 SFT  C6'  H6'1  single  0.970  0.020  1.090
 SFT  C6'  H6'2  single  0.970  0.020  1.090
 SFT  C5'  C4'   single  1.523  0.020  1.523
 SFT  C5'  H5'1  single  0.970  0.020  1.090
 SFT  C5'  H5'2  single  0.970  0.020  1.090
 SFT  C4'  C3'   single  1.523  0.020  1.523
 SFT  C4'  H4'1  single  0.970  0.020  1.090
 SFT  C4'  H4'2  single  0.970  0.020  1.090
 SFT  C3'  C2'   single  1.533  0.020  1.533
 SFT  C3'  H3'1  single  0.970  0.020  1.090
 SFT  C3'  H3'2  single  0.970  0.020  1.090
 SFT  C2'  O2'   single  1.398  0.020  1.398
 SFT  C2'  C1'   single  1.530  0.020  1.530
 SFT  C2'  H2'   single  0.970  0.020  1.090
 SFT  O2'  HA    single  0.850  0.020  0.980
 SFT  C1'  O1'   double  1.223  0.020  1.223
 SFT  C1'  N1    single  1.341  0.020  1.341
 SFT  N1   C2    single  1.449  0.020  1.449
 SFT  N1   H1    single  0.860  0.020  1.020
 SFT  C2   C1    single  1.526  0.020  1.526
 SFT  C2   C3    single  1.546  0.020  1.546
 SFT  C2   H2    single  0.970  0.020  1.090
 SFT  C1   O1    single  1.416  0.020  1.416
 SFT  C1   HA1   single  0.970  0.020  1.090
 SFT  C1   HB2   single  0.970  0.020  1.090
 SFT  O1   C1B   single  1.379  0.020  1.379
 SFT  C1B  C2B   single  1.530  0.020  1.530
 SFT  C1B  O5'   single  1.401  0.020  1.401
 SFT  C1B  H1'   single  0.970  0.020  1.090
 SFT  C2B  O2B   single  1.409  0.020  1.409
 SFT  C2B  C3B   single  1.524  0.020  1.524
 SFT  C2B  H2B   single  0.970  0.020  1.090
 SFT  O2B  HB    single  0.850  0.020  0.980
 SFT  O5'  C5B   single  1.414  0.020  1.414
 SFT  C5B  C6B   single  1.512  0.020  1.512
 SFT  C5B  C4B   single  1.530  0.020  1.530
 SFT  C5B  H5'   single  0.970  0.020  1.090
 SFT  C6B  O6'   single  1.407  0.020  1.407
 SFT  C6B  H6A1  single  0.970  0.020  1.090
 SFT  C6B  H6A2  single  0.970  0.020  1.090
 SFT  O6'  H6'   single  0.850  0.020  0.980
 SFT  C4B  O4'   single  1.407  0.020  1.407
 SFT  C4B  C3B   single  1.527  0.020  1.527
 SFT  C4B  H4'   single  0.970  0.020  1.090
 SFT  O4'  HC    single  0.850  0.020  0.980
 SFT  C3B  O3'   single  1.413  0.020  1.413
 SFT  C3B  H3'   single  0.970  0.020  1.090
 SFT  O3'  S     single  1.646  0.020  1.646
 SFT  S    O3S   deloc   1.462  0.020  1.462
 SFT  S    O1S   deloc   1.463  0.020  1.463
 SFT  S    O2S   deloc   1.465  0.020  1.465
 SFT  C3   O2    single  1.401  0.020  1.401
 SFT  C3   C4    single  1.504  0.020  1.504
 SFT  C3   H3    single  0.970  0.020  1.090
 SFT  O2   HD    single  0.850  0.020  0.980
 SFT  C4   C5    double  1.329  0.020  1.329
 SFT  C4   H4    single  0.930  0.020  1.080
 SFT  C5   C6    single  1.496  0.020  1.496
 SFT  C5   H5    single  0.930  0.020  1.080
 SFT  C6   C7    single  1.529  0.020  1.529
 SFT  C6   H6C1  single  0.970  0.020  1.090
 SFT  C6   H6C2  single  0.970  0.020  1.090
 SFT  C7   C8    single  1.523  0.020  1.523
 SFT  C7   H7C1  single  0.970  0.020  1.090
 SFT  C7   H7C2  single  0.970  0.020  1.090
 SFT  C8   C9    single  1.524  0.020  1.524
 SFT  C8   H8C1  single  0.970  0.020  1.090
 SFT  C8   H8C2  single  0.970  0.020  1.090
 SFT  C9   C10   single  1.524  0.020  1.524
 SFT  C9   H9C1  single  0.970  0.020  1.090
 SFT  C9   H9C2  single  0.970  0.020  1.090
 SFT  C10  C11   single  1.524  0.020  1.524
 SFT  C10  H101  single  0.970  0.020  1.090
 SFT  C10  H102  single  0.970  0.020  1.090
 SFT  C11  C12   single  1.524  0.020  1.524
 SFT  C11  H111  single  0.970  0.020  1.090
 SFT  C11  H112  single  0.970  0.020  1.090
 SFT  C12  C13   single  1.524  0.020  1.524
 SFT  C12  H121  single  0.970  0.020  1.090
 SFT  C12  H122  single  0.970  0.020  1.090
 SFT  C13  C14   single  1.524  0.020  1.524
 SFT  C13  H131  single  0.970  0.020  1.090
 SFT  C13  H132  single  0.970  0.020  1.090
 SFT  C14  C15   single  1.524  0.020  1.524
 SFT  C14  H141  single  0.970  0.020  1.090
 SFT  C14  H142  single  0.970  0.020  1.090
 SFT  C15  C16   single  1.523  0.020  1.523
 SFT  C15  H151  single  0.970  0.020  1.090
 SFT  C15  H152  single  0.970  0.020  1.090
 SFT  C16  C17   single  1.524  0.020  1.524
 SFT  C16  H161  single  0.970  0.020  1.090
 SFT  C16  H162  single  0.970  0.020  1.090
 SFT  C17  C18   single  1.522  0.020  1.522
 SFT  C17  H171  single  0.970  0.020  1.090
 SFT  C17  H172  single  0.970  0.020  1.090
 SFT  C18  H181  single  0.970  0.020  1.090
 SFT  C18  H182  single  0.970  0.020  1.090
 SFT  C18  H183  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
 SFT  H2'3  C42  H2'2  107.67  3.000
 SFT  H2'3  C42  H2'1  107.59  3.000
 SFT  H2'2  C42  H2'1  107.54  3.000
 SFT  H2'3  C42  C32   111.74  3.000
 SFT  H2'2  C42  C32   111.07  3.000
 SFT  H2'1  C42  C32   111.04  3.000
 SFT  H2A2  C32  H2A1  106.01  3.000
 SFT  H2A2  C32  C22   109.36  3.000
 SFT  H2A1  C32  C22   109.26  3.000
 SFT  H2A2  C32  C42   109.64  3.000
 SFT  H2A1  C32  C42   109.60  3.000
 SFT  C22   C32  C42   112.73  3.000
 SFT  H2B2  C22  H2B1  105.96  3.000
 SFT  H2B2  C22  CCA   109.31  3.000
 SFT  H2B1  C22  CCA   109.31  3.000
 SFT  H2B2  C22  C32   109.25  3.000
 SFT  H2B1  C22  C32   109.32  3.000
 SFT  CCA   C22  C32   113.42  3.000
 SFT  H2C2  CCA  H2C1  106.00  3.000
 SFT  H2C2  CCA  C02   109.42  3.000
 SFT  H2C1  CCA  C02   109.35  3.000
 SFT  H2C2  CCA  C22   109.35  3.000
 SFT  H2C1  CCA  C22   109.28  3.000
 SFT  C02   CCA  C22   113.19  3.000
 SFT  H2D2  C02  H2D1  105.98  3.000
 SFT  H2D2  C02  C91   109.26  3.000
 SFT  H2D1  C02  C91   109.27  3.000
 SFT  H2D2  C02  CCA   109.32  3.000
 SFT  H2D1  C02  CCA   109.38  3.000
 SFT  C91   C02  CCA   113.36  3.000
 SFT  H1'2  C91  H1'1  106.00  3.000
 SFT  H1'2  C91  C81   109.42  3.000
 SFT  H1'1  C91  C81   109.36  3.000
 SFT  H1'2  C91  C02   109.34  3.000
 SFT  H1'1  C91  C02   109.27  3.000
 SFT  C81   C91  C02   113.20  3.000
 SFT  H1A2  C81  H1A1  105.98  3.000
 SFT  H1A2  C81  C71   109.26  3.000
 SFT  H1A1  C81  C71   109.27  3.000
 SFT  H1A2  C81  C91   109.33  3.000
 SFT  H1A1  C81  C91   109.37  3.000
 SFT  C71   C81  C91   113.36  3.000
 SFT  H1B2  C71  H1B1  106.00  3.000
 SFT  H1B2  C71  C61   109.41  3.000
 SFT  H1B1  C71  C61   109.37  3.000
 SFT  H1B2  C71  C81   109.33  3.000
 SFT  H1B1  C71  C81   109.27  3.000
 SFT  C61   C71  C81   113.20  3.000
 SFT  H1C2  C61  H1C1  105.98  3.000
 SFT  H1C2  C61  C51   109.27  3.000
 SFT  H1C1  C61  C51   109.27  3.000
 SFT  H1C2  C61  C71   109.35  3.000
 SFT  H1C1  C61  C71   109.36  3.000
 SFT  C51   C61  C71   113.36  3.000
 SFT  H1D2  C51  H1D1  106.00  3.000
 SFT  H1D2  C51  C41   109.39  3.000
 SFT  H1D1  C51  C41   109.39  3.000
 SFT  H1D2  C51  C61   109.33  3.000
 SFT  H1D1  C51  C61   109.28  3.000
 SFT  C41   C51  C61   113.20  3.000
 SFT  H1E2  C41  H1E1  105.97  3.000
 SFT  H1E2  C41  C31   109.27  3.000
 SFT  H1E1  C41  C31   109.26  3.000
 SFT  H1E2  C41  C51   109.36  3.000
 SFT  H1E1  C41  C51   109.34  3.000
 SFT  C31   C41  C51   113.36  3.000
 SFT  H1F2  C31  H1F1  105.99  3.000
 SFT  H1F2  C31  C21   109.36  3.000
 SFT  H1F1  C31  C21   109.42  3.000
 SFT  H1F2  C31  C41   109.33  3.000
 SFT  H1F1  C31  C41   109.29  3.000
 SFT  C21   C31  C41   113.21  3.000
 SFT  H1G2  C21  H1G1  105.96  3.000
 SFT  H1G2  C21  CBA   109.29  3.000
 SFT  H1G1  C21  CBA   109.26  3.000
 SFT  H1G2  C21  C31   109.39  3.000
 SFT  H1G1  C21  C31   109.31  3.000
 SFT  CBA   C21  C31   113.37  3.000
 SFT  H1H2  CBA  H1H1  105.98  3.000
 SFT  H1H2  CBA  C01   109.30  3.000
 SFT  H1H1  CBA  C01   109.45  3.000
 SFT  H1H2  CBA  C21   109.33  3.000
 SFT  H1H1  CBA  C21   109.30  3.000
 SFT  C01   CBA  C21   113.23  3.000
 SFT  H1I2  C01  H1I1  105.95  3.000
 SFT  H1I2  C01  C9'   109.31  3.000
 SFT  H1I1  C01  C9'   109.27  3.000
 SFT  H1I2  C01  CBA   109.42  3.000
 SFT  H1I1  C01  CBA   109.26  3.000
 SFT  C9'   C01  CBA   113.36  3.000
 SFT  H9'2  C9'  H9'1  105.92  3.000
 SFT  H9'2  C9'  C8'   109.17  3.000
 SFT  H9'1  C9'  C8'   109.49  3.000
 SFT  H9'2  C9'  C01   109.35  3.000
 SFT  H9'1  C9'  C01   109.32  3.000
 SFT  C8'   C9'  C01   113.33  3.000
 SFT  H8'2  C8'  H8'1  105.93  3.000
 SFT  H8'2  C8'  C7'   109.54  3.000
 SFT  H8'1  C8'  C7'   109.33  3.000
 SFT  H8'2  C8'  C9'   109.50  3.000
 SFT  H8'1  C8'  C9'   109.13  3.000
 SFT  C7'   C8'  C9'   113.15  3.000
 SFT  H7'2  C7'  H7'1  105.89  3.000
 SFT  H7'2  C7'  C6'   108.93  3.000
 SFT  H7'1  C7'  C6'   109.28  3.000
 SFT  H7'2  C7'  C8'   109.74  3.000
 SFT  H7'1  C7'  C8'   109.22  3.000
 SFT  C6'   C7'  C8'   113.50  3.000
 SFT  H6'2  C6'  H6'1  106.09  3.000
 SFT  H6'2  C6'  C5'   109.91  3.000
 SFT  H6'1  C6'  C5'   109.13  3.000
 SFT  H6'2  C6'  C7'   109.90  3.000
 SFT  H6'1  C6'  C7'   109.18  3.000
 SFT  C5'   C6'  C7'   112.42  3.000
 SFT  H5'2  C5'  H5'1  106.56  3.000
 SFT  H5'2  C5'  C4'   109.21  3.000
 SFT  H5'1  C5'  C4'   109.41  3.000
 SFT  H5'2  C5'  C6'   108.21  3.000
 SFT  H5'1  C5'  C6'   109.41  3.000
 SFT  C4'   C5'  C6'   113.80  3.000
 SFT  H4'2  C4'  H4'1  106.48  3.000
 SFT  H4'2  C4'  C3'   110.01  3.000
 SFT  H4'1  C4'  C3'   109.48  3.000
 SFT  H4'2  C4'  C5'   109.97  3.000
 SFT  H4'1  C4'  C5'   109.35  3.000
 SFT  C3'   C4'  C5'   111.42  3.000
 SFT  H3'2  C3'  H3'1  106.54  3.000
 SFT  H3'2  C3'  C2'   108.10  3.000
 SFT  H3'1  C3'  C2'   109.88  3.000
 SFT  H3'2  C3'  C4'   108.35  3.000
 SFT  H3'1  C3'  C4'   109.73  3.000
 SFT  C2'   C3'  C4'   113.96  3.000
 SFT  H2'   C2'  C1'   109.10  3.000
 SFT  H2'   C2'  O2'   107.28  3.000
 SFT  C1'   C2'  O2'   109.71  3.000
 SFT  H2'   C2'  C3'   108.27  3.000
 SFT  C1'   C2'  C3'   109.29  3.000
 SFT  O2'   C2'  C3'   113.09  3.000
 SFT  HA    O2'  C2'   107.49  3.000
 SFT  N1    C1'  O1'   123.86  3.000
 SFT  N1    C1'  C2'   115.83  3.000
 SFT  O1'   C1'  C2'   120.28  3.000
 SFT  H1    N1   C2    117.12  3.000
 SFT  H1    N1   C1'   118.64  3.000
 SFT  C2    N1   C1'   124.15  3.000
 SFT  H2    C2   C3    108.54  3.000
 SFT  H2    C2   C1    106.88  3.000
 SFT  C3    C2   C1    113.03  3.000
 SFT  H2    C2   N1    107.59  3.000
 SFT  C3    C2   N1    108.89  3.000
 SFT  C1    C2   N1    111.71  3.000
 SFT  HB2   C1   HA1   107.00  3.000
 SFT  HB2   C1   O1    111.41  3.000
 SFT  HA1   C1   O1    107.82  3.000
 SFT  HB2   C1   C2    109.02  3.000
 SFT  HA1   C1   C2    109.76  3.000
 SFT  O1    C1   C2    111.70  3.000
 SFT  C1B   O1   C1    116.97  3.000
 SFT  H1'   C1B  O5'   108.84  3.000
 SFT  H1'   C1B  C2B   108.87  3.000
 SFT  O5'   C1B  C2B   111.02  3.000
 SFT  H1'   C1B  O1    111.12  3.000
 SFT  O5'   C1B  O1    108.29  3.000
 SFT  C2B   C1B  O1    108.71  3.000
 SFT  H2B   C2B  C3B   109.22  3.000
 SFT  H2B   C2B  O2B   111.24  3.000
 SFT  C3B   C2B  O2B   108.89  3.000
 SFT  H2B   C2B  C1B   108.48  3.000
 SFT  C3B   C2B  C1B   109.07  3.000
 SFT  O2B   C2B  C1B   109.92  3.000
 SFT  HB    O2B  C2B   108.77  3.000
 SFT  C5B   O5'  C1B   112.08  3.000
 SFT  H5'   C5B  C4B   107.72  3.000
 SFT  H5'   C5B  C6B   107.82  3.000
 SFT  C4B   C5B  C6B   112.30  3.000
 SFT  H5'   C5B  O5'   110.00  3.000
 SFT  C4B   C5B  O5'   110.32  3.000
 SFT  C6B   C5B  O5'   108.64  3.000
 SFT  H6A2  C6B  H6A1  107.25  3.000
 SFT  H6A2  C6B  O6'   111.60  3.000
 SFT  H6A1  C6B  O6'   111.64  3.000
 SFT  H6A2  C6B  C5B   109.64  3.000
 SFT  H6A1  C6B  C5B   107.76  3.000
 SFT  O6'   C6B  C5B   108.86  3.000
 SFT  H6'   O6'  C6B   107.96  3.000
 SFT  H4'   C4B  C3B   108.28  3.000
 SFT  H4'   C4B  O4'   111.39  3.000
 SFT  C3B   C4B  O4'   108.40  3.000
 SFT  H4'   C4B  C5B   108.24  3.000
 SFT  C3B   C4B  C5B   108.62  3.000
 SFT  O4'   C4B  C5B   111.81  3.000
 SFT  HC    O4'  C4B   108.76  3.000
 SFT  H3'   C3B  O3'   111.25  3.000
 SFT  H3'   C3B  C4B   107.58  3.000
 SFT  O3'   C3B  C4B   111.25  3.000
 SFT  H3'   C3B  C2B   107.74  3.000
 SFT  O3'   C3B  C2B   107.96  3.000
 SFT  C4B   C3B  C2B   111.03  3.000
 SFT  S     O3'  C3B   118.83  3.000
 SFT  O2S   S    O1S   114.10  3.000
 SFT  O2S   S    O3S   114.64  3.000
 SFT  O1S   S    O3S   114.50  3.000
 SFT  O2S   S    O3'   105.78  3.000
 SFT  O1S   S    O3'   105.84  3.000
 SFT  O3S   S    O3'   100.07  3.000
 SFT  H3    C3   C4    108.34  3.000
 SFT  H3    C3   O2    105.41  3.000
 SFT  C4    C3   O2    113.42  3.000
 SFT  H3    C3   C2    107.60  3.000
 SFT  C4    C3   C2    110.47  3.000
 SFT  O2    C3   C2    111.29  3.000
 SFT  HD    O2   C3    108.76  3.000
 SFT  H4    C4   C5    118.75  3.000
 SFT  H4    C4   C3    115.59  3.000
 SFT  C5    C4   C3    125.67  3.000
 SFT  H5    C5   C6    115.88  3.000
 SFT  H5    C5   C4    120.12  3.000
 SFT  C6    C5   C4    123.99  3.000
 SFT  H6C2  C6   H6C1  106.71  3.000
 SFT  H6C2  C6   C7    109.47  3.000
 SFT  H6C1  C6   C7    108.75  3.000
 SFT  H6C2  C6   C5    109.89  3.000
 SFT  H6C1  C6   C5    109.66  3.000
 SFT  C7    C6   C5    112.21  3.000
 SFT  H7C2  C7   H7C1  106.21  3.000
 SFT  H7C2  C7   C8    109.67  3.000
 SFT  H7C1  C7   C8    109.46  3.000
 SFT  H7C2  C7   C6    109.48  3.000
 SFT  H7C1  C7   C6    108.99  3.000
 SFT  C8    C7   C6    112.80  3.000
 SFT  H8C2  C8   H8C1  106.06  3.000
 SFT  H8C2  C8   C9    109.21  3.000
 SFT  H8C1  C8   C9    109.42  3.000
 SFT  H8C2  C8   C7    109.20  3.000
 SFT  H8C1  C8   C7    109.53  3.000
 SFT  C9    C8   C7    113.17  3.000
 SFT  H9C2  C9   H9C1  106.03  3.000
 SFT  H9C2  C9   C10   109.51  3.000
 SFT  H9C1  C9   C10   109.24  3.000
 SFT  H9C2  C9   C8    109.40  3.000
 SFT  H9C1  C9   C8    109.25  3.000
 SFT  C10   C9   C8    113.15  3.000
 SFT  H102  C10  H101  106.00  3.000
 SFT  H102  C10  C11   109.21  3.000
 SFT  H101  C10  C11   109.34  3.000
 SFT  H102  C10  C9    109.24  3.000
 SFT  H101  C10  C9    109.43  3.000
 SFT  C11   C10  C9    113.35  3.000
 SFT  H112  C11  H111  106.01  3.000
 SFT  H112  C11  C12   109.45  3.000
 SFT  H111  C11  C12   109.27  3.000
 SFT  H112  C11  C10   109.38  3.000
 SFT  H111  C11  C10   109.28  3.000
 SFT  C12   C11  C10   113.19  3.000
 SFT  H122  C12  H121  105.99  3.000
 SFT  H122  C12  C13   109.24  3.000
 SFT  H121  C12  C13   109.34  3.000
 SFT  H122  C12  C11   109.28  3.000
 SFT  H121  C12  C11   109.37  3.000
 SFT  C13   C12  C11   113.35  3.000
 SFT  H132  C13  H131  106.01  3.000
 SFT  H132  C13  C14   109.41  3.000
 SFT  H131  C13  C14   109.29  3.000
 SFT  H132  C13  C12   109.36  3.000
 SFT  H131  C13  C12   109.29  3.000
 SFT  C14   C13  C12   113.23  3.000
 SFT  H142  C14  H141  105.99  3.000
 SFT  H142  C14  C15   109.26  3.000
 SFT  H141  C14  C15   109.34  3.000
 SFT  H142  C14  C13   109.31  3.000
 SFT  H141  C14  C13   109.34  3.000
 SFT  C15   C14  C13   113.32  3.000
 SFT  H152  C15  H151  106.00  3.000
 SFT  H152  C15  C16   109.37  3.000
 SFT  H151  C15  C16   109.31  3.000
 SFT  H152  C15  C14   109.34  3.000
 SFT  H151  C15  C14   109.29  3.000
 SFT  C16   C15  C14   113.26  3.000
 SFT  H162  C16  H161  105.97  3.000
 SFT  H162  C16  C17   109.21  3.000
 SFT  H161  C16  C17   109.30  3.000
 SFT  H162  C16  C15   109.39  3.000
 SFT  H161  C16  C15   109.36  3.000
 SFT  C17   C16  C15   113.35  3.000
 SFT  H172  C17  H171  106.04  3.000
 SFT  H172  C17  C18   109.61  3.000
 SFT  H171  C17  C18   109.61  3.000
 SFT  H172  C17  C16   109.28  3.000
 SFT  H171  C17  C16   109.22  3.000
 SFT  C18   C17  C16   112.84  3.000
 SFT  H183  C18  H182  107.46  3.000
 SFT  H183  C18  H181  107.59  3.000
 SFT  H182  C18  H181  107.63  3.000
 SFT  H183  C18  C17   111.15  3.000
 SFT  H182  C18  C17   111.12  3.000
 SFT  H181  C18  C17   111.69  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
 SFT  CONST_01  C2    N1   C1'  C2'   180.00   0.0  0
 SFT  CONST_02  C2    N1   C1'  O1'     0.00   0.0  0
 SFT  CONST_03  H1    N1   C1'  C2'     0.00   0.0  0
 SFT  Var_01    O3S   S    O3'  C3B  -175.47  30.0  3
 SFT  Var_02    HA1   C1   O1   C1B   139.64  30.0  2
 SFT  Var_03    C6    C5   C4   C3   -177.53   0.0  2
 SFT  Var_04    CCA   C22  C32  C42   179.89  30.0  3
 SFT  Var_05    C02   CCA  C22  C32  -179.46  30.0  3
 SFT  Var_06    C91   C02  CCA  C22   179.86  30.0  3
 SFT  Var_07    C81   C91  C02  CCA  -179.62  30.0  3
 SFT  Var_08    C71   C81  C91  C02   179.79  30.0  3
 SFT  Var_09    C61   C71  C81  C91  -179.81  30.0  3
 SFT  Var_10    C51   C61  C71  C81   179.78  30.0  3
 SFT  Var_11    C41   C51  C61  C71   179.97  30.0  3
 SFT  Var_12    C31   C41  C51  C61   179.80  30.0  3
 SFT  Var_13    C21   C31  C41  C51   179.62  30.0  3
 SFT  Var_14    CBA   C21  C31  C41   179.67  30.0  3
 SFT  Var_15    C01   CBA  C21  C31   179.02  30.0  3
 SFT  Var_16    C9'   C01  CBA  C21   179.46  30.0  3
 SFT  Var_17    C8'   C9'  C01  CBA   178.03  30.0  3
 SFT  Var_18    C7'   C8'  C9'  C01   179.29  30.0  3
 SFT  Var_19    C6'   C7'  C8'  C9'   176.69  30.0  3
 SFT  Var_20    C5'   C6'  C7'  C8'  -178.39  30.0  3
 SFT  Var_21    C4'   C5'  C6'  C7'   176.32  30.0  3
 SFT  Var_22    C3'   C4'  C5'  C6'  -178.94  30.0  3
 SFT  Var_23    C2'   C3'  C4'  C5'   174.56  30.0  3
 SFT  Var_24    C7    C6   C5   C4    114.79  30.0  3
 SFT  Var_25    C8    C7   C6   C5   -179.16  30.0  3
 SFT  Var_26    C9    C8   C7   C6    179.12  30.0  3
 SFT  Var_27    C10   C9   C8   C7   -178.07  30.0  3
 SFT  Var_28    C11   C10  C9   C8    179.42  30.0  3
 SFT  Var_29    C12   C11  C10  C9   -178.90  30.0  3
 SFT  Var_30    C13   C12  C11  C10   179.54  30.0  3
 SFT  Var_31    C14   C13  C12  C11  -179.40  30.0  3
 SFT  Var_32    C15   C14  C13  C12   179.61  30.0  3
 SFT  Var_33    C16   C15  C14  C13  -179.78  30.0  3
 SFT  Var_34    C17   C16  C15  C14   179.63  30.0  3
 SFT  Var_35    C18   C17  C16  C15   179.84  30.0  3
 SFT  Var_36    H2'1  C42  C32  C22   -59.39  30.0  3
 SFT  Var_37    H181  C18  C17  C16   179.65  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
 SFT  chir_01  C2'  C3'  O2'  C1'  negativ
 SFT  chir_02  C2   N1   C1   C3   negativ
 SFT  chir_03  C1B  O1   O5'  C2B  positiv
 SFT  chir_04  C2B  O2B  C1B  C3B  negativ
 SFT  chir_05  C5B  O5'  C4B  C6B  negativ
 SFT  chir_06  C4B  O4'  C5B  C3B  negativ
 SFT  chir_07  C3B  O3'  C4B  C2B  negativ
 SFT  chir_08  C3   O2   C4   C2   positiv

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
 SFT  plan-1  C2'  0.020
 SFT  plan-1  C1'  0.020
 SFT  plan-1  O1'  0.020
 SFT  plan-1  N1   0.020
 SFT  plan-1  C2   0.020
 SFT  plan-1  H1   0.020
 SFT  plan-2  C3   0.020
 SFT  plan-2  C4   0.020
 SFT  plan-2  C5   0.020
 SFT  plan-2  C6   0.020
 SFT  plan-2  H4   0.020
 SFT  plan-2  H5   0.020

