# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 06:54:42 2020
#   Inital geometry file: a 290 line input string
#   Ligand name: N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]octadecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=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
 SLF  SLF  N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]octadecanamide  ligand  135  55  .  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_SLF
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
 SLF  C35   C  CH3    0  -0.663    9.3110  -0.1299  17.7030
 SLF  C34   C  CH2    0  -0.419    8.4712   0.6412  16.6942
 SLF  C33   C  CH2    0  -0.407    8.2027  -0.1522  15.4210
 SLF  C32   C  CH2    0  -0.412    7.3618   0.6061  14.4023
 SLF  C31   C  CH2    0  -0.412    7.0887  -0.1914  13.1329
 SLF  C30   C  CH2    0  -0.412    6.2463   0.5676  12.1157
 SLF  C29   C  CH2    0  -0.412    5.9667  -0.2289  10.8472
 SLF  C28   C  CH2    0  -0.412    5.1224   0.5339   9.8344
 SLF  C27   C  CH2    0  -0.412    4.8321  -0.2596   8.5665
 SLF  C26   C  CH2    0  -0.412    3.9850   0.5096   7.5608
 SLF  C25   C  CH2    0  -0.412    3.6762  -0.2806   6.2953
 SLF  C24   C  CH2    0  -0.412    2.8263   0.4977   5.2989
 SLF  C23   C  CH2    0  -0.412    2.4839  -0.2923   4.0422
 SLF  C22   C  CH2    0  -0.412    1.6364   0.4994   3.0542
 SLF  C21   C  CH2    0  -0.426    1.2329  -0.3020   1.8239
 SLF  C20   C  CH2    0  -0.413    0.4137   0.5144   0.8319
 SLF  C19   C  CH2    0  -0.590   -0.0435  -0.3260  -0.3543
 SLF  C18   C  C      0   0.555   -0.7470   0.4876  -1.4212
 SLF  O2    O  O      0  -0.498   -1.5414   1.3766  -1.1477
 SLF  N     N  NH1    0  -0.671   -0.4259   0.1362  -2.6802
 SLF  C1    C  CH1    0  -0.152   -0.9051   0.7700  -3.8863
 SLF  C     C  CH2    0  -0.197    0.2153   1.5704  -4.5491
 SLF  O     O  O2     0  -0.501    1.3332   0.7515  -4.8559
 SLF  C36   C  CH1    0   0.293    2.3616   0.7568  -3.9365
 SLF  O8    O  O2     0  -0.490    3.3567   1.6347  -4.3861
 SLF  C40   C  CH1    0  -0.023    4.3978   1.7887  -3.4397
 SLF  C41   C  CH2    0  -0.156    5.3561   2.8469  -3.9418
 SLF  O9    O  OH1    0  -0.670    4.6895   4.0868  -3.9586
 SLF  C39   C  CH1    0   0.008    5.0944   0.4610  -3.1627
 SLF  O7    O  OH1    0  -0.670    5.7896   0.0589  -4.3170
 SLF  C38   C  CH1    0  -0.028    4.0473  -0.5760  -2.7501
 SLF  O5    O  OC2    0  -0.627    4.6405  -1.8556  -2.6196
 SLF  S     S  S      0   1.567    4.9850  -2.3865  -1.0920
 SLF  O6    O  OS    -1  -0.718    3.7061  -2.4009  -0.3821
 SLF  O12   O  OS     0  -0.731    5.5377  -3.7036  -1.3945
 SLF  O13   O  OS     0  -0.735    5.9500  -1.4238  -0.5553
 SLF  C37   C  CH1    0   0.006    2.9408  -0.6537  -3.7911
 SLF  O4    O  OH1    0  -0.661    1.9600  -1.5680  -3.3599
 SLF  C2    C  CH1    0   0.013   -1.5187  -0.3039  -4.8164
 SLF  O1    O  OH1    0  -0.655   -1.8337   0.2282  -6.0754
 SLF  C3    C  C1     0  -0.261   -2.6872  -0.9673  -4.1420
 SLF  C4    C  C1     0  -0.206   -3.8989  -1.1197  -4.6665
 SLF  C5    C  CH2    0  -0.479   -5.0558  -1.7406  -3.9501
 SLF  C6    C  CH2    0  -0.415   -6.2247  -0.7692  -3.7835
 SLF  C7    C  CH2    0  -0.414   -7.4129  -1.3957  -3.0647
 SLF  C8    C  CH2    0  -0.412   -8.5920  -0.4438  -2.9084
 SLF  C9    C  CH2    0  -0.412   -9.7680  -1.0677  -2.1671
 SLF  C10   C  CH2    0  -0.412  -10.9561  -0.1263  -2.0140
 SLF  C11   C  CH2    0  -0.412  -12.1232  -0.7550  -1.2627
 SLF  C12   C  CH2    0  -0.412  -13.3178   0.1778  -1.1080
 SLF  C13   C  CH2    0  -0.411  -14.4786  -0.4579  -0.3527
 SLF  C14   C  CH2    0  -0.412  -15.6788   0.4673  -0.1961
 SLF  C15   C  CH2    0  -0.406  -16.8357  -0.1753   0.5589
 SLF  C16   C  CH2    0  -0.420  -18.0416   0.7429   0.7152
 SLF  C17   C  CH3    0  -0.662  -19.1900   0.0845   1.4675
 SLF  H351  H  HCH3   0   0.225    9.4836   0.4485  18.6112
 SLF  H352  H  HCH3   0   0.216    8.8196  -1.0609  17.9918
 SLF  H353  H  HCH3   0   0.216   10.2855  -0.3902  17.2856
 SLF  H341  H  HCH2   0   0.210    7.5178   0.9261  17.1501
 SLF  H342  H  HCH2   0   0.210    8.9745   1.5784  16.4366
 SLF  H331  H  HCH2   0   0.206    9.1571  -0.4381  14.9643
 SLF  H332  H  HCH2   0   0.205    7.6999  -1.0910  15.6795
 SLF  H321  H  HCH2   0   0.206    6.4093   0.8950  14.8609
 SLF  H322  H  HCH2   0   0.206    7.8664   1.5429  14.1409
 SLF  H311  H  HCH2   0   0.206    8.0406  -0.4804  12.6734
 SLF  H312  H  HCH2   0   0.206    6.5840  -1.1282  13.3946
 SLF  H301  H  HCH2   0   0.206    5.2960   0.8592  12.5772
 SLF  H302  H  HCH2   0   0.206    6.7523   1.5032  11.8525
 SLF  H291  H  HCH2   0   0.206    6.9160  -0.5203  10.3838
 SLF  H292  H  HCH2   0   0.206    5.4603  -1.1644  11.1102
 SLF  H281  H  HCH2   0   0.206    4.1757   0.8290  10.3011
 SLF  H282  H  HCH2   0   0.206    5.6308   1.4677   9.5697
 SLF  H271  H  HCH2   0   0.206    5.7772  -0.5545   8.0968
 SLF  H272  H  HCH2   0   0.206    4.3228  -1.1931   8.8310
 SLF  H261  H  HCH2   0   0.206    3.0448   0.8118   8.0359
 SLF  H262  H  HCH2   0   0.206    4.4981   1.4397   7.2921
 SLF  H251  H  HCH2   0   0.207    4.6140  -0.5839   5.8163
 SLF  H252  H  HCH2   0   0.206    3.1609  -1.2094   6.5641
 SLF  H241  H  HCH2   0   0.206    1.8985   0.8167   5.7872
 SLF  H242  H  HCH2   0   0.206    3.3499   1.4186   5.0188
 SLF  H231  H  HCH2   0   0.207    3.4076  -0.6182   3.5512
 SLF  H232  H  HCH2   0   0.206    1.9528  -1.2085   4.3238
 SLF  H221  H  HCH2   0   0.207    0.7337   0.8601   3.5598
 SLF  H222  H  HCH2   0   0.208    2.1858   1.3954   2.7444
 SLF  H211  H  HCH2   0   0.223    2.1258  -0.6926   1.3233
 SLF  H212  H  HCH2   0   0.208    0.6558  -1.1790   2.1382
 SLF  H201  H  HCH2   0   0.222   -0.4556   0.9440   1.3350
 SLF  H202  H  HCH2   0   0.219    1.0144   1.3589   0.4795
 SLF  H191  H  HCH2   0   0.244    0.8107  -0.8633  -0.7759
 SLF  H192  H  HCH2   0   0.266   -0.7398  -1.0968  -0.0067
 SLF  HN    H  HNH1   0   0.408    0.2800  -0.5814  -2.7979
 SLF  H1    H  HCH1   0   0.266   -1.6911   1.4801  -3.6157
 SLF  H1A   H  HCH2   0   0.246   -0.1361   2.0170  -5.4793
 SLF  H2A   H  HCH2   0   0.242    0.5047   2.3922  -3.8855
 SLF  H36   H  HCH1   0   0.177    2.0000   1.0981  -2.9492
 SLF  H40   H  HCH1   0   0.230    3.9789   2.1310  -2.4790
 SLF  H411  H  HCH2   0   0.204    6.2218   2.8610  -3.2674
 SLF  H412  H  HCH2   0   0.208    5.7258   2.5705  -4.9356
 SLF  HO9   H  HOH1   0   0.457    5.3078   4.7497  -4.2779
 SLF  H39   H  HCH1   0   0.241    5.7804   0.6137  -2.3187
 SLF  HO7   H  HOH1   0   0.453    6.1931  -0.7973  -4.1386
 SLF  H38   H  HCH1   0   0.239    3.6007  -0.2546  -1.7994
 SLF  H37   H  HCH1   0   0.250    3.3620  -0.9585  -4.7566
 SLF  HO4   H  HOH1   0   0.470    1.6058  -2.0240  -4.1291
 SLF  H2    H  HCH1   0   0.238   -0.7468  -1.0618  -5.0010
 SLF  HO1   H  HOH1   0   0.448   -2.5475   0.8679  -5.9680
 SLF  H3    H  H      0   0.246   -2.4987  -1.3402  -3.1397
 SLF  H4    H  H      0   0.231   -4.1035  -0.7679  -5.6746
 SLF  H51   H  HCH2   0   0.227   -5.4047  -2.6153  -4.5107
 SLF  H52   H  HCH2   0   0.227   -4.7365  -2.1051  -2.9694
 SLF  H61   H  HCH2   0   0.216   -5.8860   0.1121  -3.2296
 SLF  H62   H  HCH2   0   0.214   -6.5414  -0.4093  -4.7682
 SLF  H71   H  HCH2   0   0.209   -7.7364  -2.2894  -3.6099
 SLF  H72   H  HCH2   0   0.209   -7.0936  -1.7430  -2.0760
 SLF  H81   H  HCH2   0   0.207   -8.2662   0.4572  -2.3767
 SLF  H82   H  HCH2   0   0.207   -8.9224  -0.1090  -3.8979
 SLF  H91   H  HCH2   0   0.206  -10.0880  -1.9736  -2.6940
 SLF  H92   H  HCH2   0   0.206   -9.4362  -1.3960  -1.1758
 SLF  H101  H  HCH2   0   0.206  -10.6367   0.7826  -1.4917
 SLF  H102  H  HCH2   0   0.206  -11.2940   0.1969  -3.0049
 SLF  H111  H  HCH2   0   0.206  -12.4389  -1.6661  -1.7834
 SLF  H112  H  HCH2   0   0.206  -11.7837  -1.0759  -0.2716
 SLF  H121  H  HCH2   0   0.206  -13.0037   1.0899  -0.5882
 SLF  H122  H  HCH2   0   0.206  -13.6608   0.4968  -2.0985
 SLF  H131  H  HCH2   0   0.206  -14.7896  -1.3716  -0.8716
 SLF  H132  H  HCH2   0   0.206  -14.1345  -0.7757   0.6378
 SLF  H141  H  HCH2   0   0.206  -15.3695   1.3810   0.3238
 SLF  H142  H  HCH2   0   0.206  -16.0242   0.7851  -1.1863
 SLF  H151  H  HCH2   0   0.205  -17.1420  -1.0908   0.0402
 SLF  H152  H  HCH2   0   0.206  -16.4907  -0.4913   1.5500
 SLF  H161  H  HCH2   0   0.210  -17.7361   1.6561   1.2358
 SLF  H162  H  HCH2   0   0.210  -18.3855   1.0596  -0.2744
 SLF  H171  H  HCH3   0   0.225  -20.0487   0.7507   1.5569
 SLF  H172  H  HCH3   0   0.215  -19.5241  -0.8204   0.9565
 SLF  H173  H  HCH3   0   0.216  -18.8869  -0.2016   2.4764

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
 SLF  C35  C34   single  1.522  0.020  1.522
 SLF  C35  H351  single  0.970  0.020  1.090
 SLF  C35  H352  single  0.970  0.020  1.090
 SLF  C35  H353  single  0.970  0.020  1.090
 SLF  C34  C33   single  1.524  0.020  1.524
 SLF  C34  H341  single  0.970  0.020  1.090
 SLF  C34  H342  single  0.970  0.020  1.090
 SLF  C33  C32   single  1.523  0.020  1.523
 SLF  C33  H331  single  0.970  0.020  1.090
 SLF  C33  H332  single  0.970  0.020  1.090
 SLF  C32  C31   single  1.524  0.020  1.524
 SLF  C32  H321  single  0.970  0.020  1.090
 SLF  C32  H322  single  0.970  0.020  1.090
 SLF  C31  C30   single  1.523  0.020  1.523
 SLF  C31  H311  single  0.970  0.020  1.090
 SLF  C31  H312  single  0.970  0.020  1.090
 SLF  C30  C29   single  1.524  0.020  1.524
 SLF  C30  H301  single  0.970  0.020  1.090
 SLF  C30  H302  single  0.970  0.020  1.090
 SLF  C29  C28   single  1.523  0.020  1.523
 SLF  C29  H291  single  0.970  0.020  1.090
 SLF  C29  H292  single  0.970  0.020  1.090
 SLF  C28  C27   single  1.524  0.020  1.524
 SLF  C28  H281  single  0.970  0.020  1.090
 SLF  C28  H282  single  0.970  0.020  1.090
 SLF  C27  C26   single  1.523  0.020  1.523
 SLF  C27  H271  single  0.970  0.020  1.090
 SLF  C27  H272  single  0.970  0.020  1.090
 SLF  C26  C25   single  1.524  0.020  1.524
 SLF  C26  H261  single  0.970  0.020  1.090
 SLF  C26  H262  single  0.970  0.020  1.090
 SLF  C25  C24   single  1.523  0.020  1.523
 SLF  C25  H251  single  0.970  0.020  1.090
 SLF  C25  H252  single  0.970  0.020  1.090
 SLF  C24  C23   single  1.523  0.020  1.523
 SLF  C24  H241  single  0.970  0.020  1.090
 SLF  C24  H242  single  0.970  0.020  1.090
 SLF  C23  C22   single  1.524  0.020  1.524
 SLF  C23  H231  single  0.970  0.020  1.090
 SLF  C23  H232  single  0.970  0.020  1.090
 SLF  C22  C21   single  1.523  0.020  1.523
 SLF  C22  H221  single  0.970  0.020  1.090
 SLF  C22  H222  single  0.970  0.020  1.090
 SLF  C21  C20   single  1.524  0.020  1.524
 SLF  C21  H211  single  0.970  0.020  1.090
 SLF  C21  H212  single  0.970  0.020  1.090
 SLF  C20  C19   single  1.524  0.020  1.524
 SLF  C20  H201  single  0.970  0.020  1.090
 SLF  C20  H202  single  0.970  0.020  1.090
 SLF  C19  C18   single  1.515  0.020  1.515
 SLF  C19  H191  single  0.970  0.020  1.090
 SLF  C19  H192  single  0.970  0.020  1.090
 SLF  C18  O2    double  1.223  0.020  1.223
 SLF  C18  N     single  1.346  0.020  1.346
 SLF  N    C1    single  1.444  0.020  1.444
 SLF  N    HN    single  0.860  0.020  1.020
 SLF  C1   C     single  1.528  0.020  1.528
 SLF  C1   C2    single  1.548  0.020  1.548
 SLF  C1   H1    single  0.970  0.020  1.090
 SLF  C    O     single  1.419  0.020  1.419
 SLF  C    H1A   single  0.970  0.020  1.090
 SLF  C    H2A   single  0.970  0.020  1.090
 SLF  O    C36   single  1.379  0.020  1.379
 SLF  C36  O8    single  1.401  0.020  1.401
 SLF  C36  C37   single  1.532  0.020  1.532
 SLF  C36  H36   single  0.970  0.020  1.090
 SLF  O8   C40   single  1.415  0.020  1.415
 SLF  C40  C41   single  1.513  0.020  1.513
 SLF  C40  C39   single  1.525  0.020  1.525
 SLF  C40  H40   single  0.970  0.020  1.090
 SLF  C41  O9    single  1.408  0.020  1.408
 SLF  C41  H411  single  0.970  0.020  1.090
 SLF  C41  H412  single  0.970  0.020  1.090
 SLF  O9   HO9   single  0.850  0.020  0.980
 SLF  C39  O7    single  1.406  0.020  1.406
 SLF  C39  C38   single  1.530  0.020  1.530
 SLF  C39  H39   single  0.970  0.020  1.090
 SLF  O7   HO7   single  0.850  0.020  0.980
 SLF  C38  O5    single  1.416  0.020  1.416
 SLF  C38  C37   single  1.521  0.020  1.521
 SLF  C38  H38   single  0.970  0.020  1.090
 SLF  O5   S     single  1.654  0.020  1.654
 SLF  S    O6    deloc   1.463  0.020  1.463
 SLF  S    O12   deloc   1.460  0.020  1.460
 SLF  S    O13   deloc   1.465  0.020  1.465
 SLF  C37  O4    single  1.409  0.020  1.409
 SLF  C37  H37   single  0.970  0.020  1.090
 SLF  O4   HO4   single  0.850  0.020  0.980
 SLF  C2   O1    single  1.403  0.020  1.403
 SLF  C2   C3    single  1.503  0.020  1.503
 SLF  C2   H2    single  0.970  0.020  1.090
 SLF  O1   HO1   single  0.850  0.020  0.980
 SLF  C3   C4    double  1.329  0.020  1.329
 SLF  C3   H3    single  0.930  0.020  1.080
 SLF  C4   C5    single  1.496  0.020  1.496
 SLF  C4   H4    single  0.930  0.020  1.080
 SLF  C5   C6    single  1.529  0.020  1.529
 SLF  C5   H51   single  0.970  0.020  1.090
 SLF  C5   H52   single  0.970  0.020  1.090
 SLF  C6   C7    single  1.523  0.020  1.523
 SLF  C6   H61   single  0.970  0.020  1.090
 SLF  C6   H62   single  0.970  0.020  1.090
 SLF  C7   C8    single  1.523  0.020  1.523
 SLF  C7   H71   single  0.970  0.020  1.090
 SLF  C7   H72   single  0.970  0.020  1.090
 SLF  C8   C9    single  1.524  0.020  1.524
 SLF  C8   H81   single  0.970  0.020  1.090
 SLF  C8   H82   single  0.970  0.020  1.090
 SLF  C9   C10   single  1.523  0.020  1.523
 SLF  C9   H91   single  0.970  0.020  1.090
 SLF  C9   H92   single  0.970  0.020  1.090
 SLF  C10  C11   single  1.524  0.020  1.524
 SLF  C10  H101  single  0.970  0.020  1.090
 SLF  C10  H102  single  0.970  0.020  1.090
 SLF  C11  C12   single  1.523  0.020  1.523
 SLF  C11  H111  single  0.970  0.020  1.090
 SLF  C11  H112  single  0.970  0.020  1.090
 SLF  C12  C13   single  1.524  0.020  1.524
 SLF  C12  H121  single  0.970  0.020  1.090
 SLF  C12  H122  single  0.970  0.020  1.090
 SLF  C13  C14   single  1.523  0.020  1.523
 SLF  C13  H131  single  0.970  0.020  1.090
 SLF  C13  H132  single  0.970  0.020  1.090
 SLF  C14  C15   single  1.524  0.020  1.524
 SLF  C14  H141  single  0.970  0.020  1.090
 SLF  C14  H142  single  0.970  0.020  1.090
 SLF  C15  C16   single  1.524  0.020  1.524
 SLF  C15  H151  single  0.970  0.020  1.090
 SLF  C15  H152  single  0.970  0.020  1.090
 SLF  C16  C17   single  1.523  0.020  1.523
 SLF  C16  H161  single  0.970  0.020  1.090
 SLF  C16  H162  single  0.970  0.020  1.090
 SLF  C17  H171  single  0.970  0.020  1.090
 SLF  C17  H172  single  0.970  0.020  1.090
 SLF  C17  H173  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
 SLF  H353  C35  H352  107.44  3.000
 SLF  H353  C35  H351  107.67  3.000
 SLF  H352  C35  H351  107.66  3.000
 SLF  H353  C35  C34   111.09  3.000
 SLF  H352  C35  C34   111.04  3.000
 SLF  H351  C35  C34   111.75  3.000
 SLF  H342  C34  H341  106.00  3.000
 SLF  H342  C34  C33   109.28  3.000
 SLF  H341  C34  C33   109.27  3.000
 SLF  H342  C34  C35   109.64  3.000
 SLF  H341  C34  C35   109.65  3.000
 SLF  C33   C34  C35   112.77  3.000
 SLF  H332  C33  H331  105.92  3.000
 SLF  H332  C33  C32   109.32  3.000
 SLF  H331  C33  C32   109.39  3.000
 SLF  H332  C33  C34   109.25  3.000
 SLF  H331  C33  C34   109.30  3.000
 SLF  C32   C33  C34   113.38  3.000
 SLF  H322  C32  H321  105.94  3.000
 SLF  H322  C32  C31   109.35  3.000
 SLF  H321  C32  C31   109.32  3.000
 SLF  H322  C32  C33   109.32  3.000
 SLF  H321  C32  C33   109.34  3.000
 SLF  C31   C32  C33   113.30  3.000
 SLF  H312  C31  H311  105.95  3.000
 SLF  H312  C31  C30   109.31  3.000
 SLF  H311  C31  C30   109.37  3.000
 SLF  H312  C31  C32   109.33  3.000
 SLF  H311  C31  C32   109.37  3.000
 SLF  C30   C31  C32   113.24  3.000
 SLF  H302  C30  H301  105.93  3.000
 SLF  H302  C30  C29   109.34  3.000
 SLF  H301  C30  C29   109.30  3.000
 SLF  H302  C30  C31   109.30  3.000
 SLF  H301  C30  C31   109.32  3.000
 SLF  C29   C30  C31   113.39  3.000
 SLF  H292  C29  H291  105.96  3.000
 SLF  H292  C29  C28   109.32  3.000
 SLF  H291  C29  C28   109.40  3.000
 SLF  H292  C29  C30   109.35  3.000
 SLF  H291  C29  C30   109.39  3.000
 SLF  C28   C29  C30   113.17  3.000
 SLF  H282  C28  H281  105.91  3.000
 SLF  H282  C28  C27   109.34  3.000
 SLF  H281  C28  C27   109.27  3.000
 SLF  H282  C28  C29   109.28  3.000
 SLF  H281  C28  C29   109.30  3.000
 SLF  C27   C28  C29   113.46  3.000
 SLF  H272  C27  H271  105.96  3.000
 SLF  H272  C27  C26   109.33  3.000
 SLF  H271  C27  C26   109.42  3.000
 SLF  H272  C27  C28   109.35  3.000
 SLF  H271  C27  C28   109.42  3.000
 SLF  C26   C27  C28   113.10  3.000
 SLF  H262  C26  H261  105.90  3.000
 SLF  H262  C26  C25   109.36  3.000
 SLF  H261  C26  C25   109.23  3.000
 SLF  H262  C26  C27   109.28  3.000
 SLF  H261  C26  C27   109.27  3.000
 SLF  C25   C26  C27   113.53  3.000
 SLF  H252  C25  H251  105.97  3.000
 SLF  H252  C25  C24   109.34  3.000
 SLF  H251  C25  C24   109.45  3.000
 SLF  H252  C25  C26   109.34  3.000
 SLF  H251  C25  C26   109.46  3.000
 SLF  C24   C25  C26   113.04  3.000
 SLF  H242  C24  H241  105.89  3.000
 SLF  H242  C24  C23   109.41  3.000
 SLF  H241  C24  C23   109.15  3.000
 SLF  H242  C24  C25   109.27  3.000
 SLF  H241  C24  C25   109.25  3.000
 SLF  C23   C24  C25   113.58  3.000
 SLF  H232  C23  H231  105.96  3.000
 SLF  H232  C23  C22   109.36  3.000
 SLF  H231  C23  C22   109.45  3.000
 SLF  H232  C23  C24   109.30  3.000
 SLF  H231  C23  C24   109.53  3.000
 SLF  C22   C23  C24   112.99  3.000
 SLF  H222  C22  H221  105.92  3.000
 SLF  H222  C22  C21   109.56  3.000
 SLF  H221  C22  C21   109.13  3.000
 SLF  H222  C22  C23   109.24  3.000
 SLF  H221  C22  C23   109.28  3.000
 SLF  C21   C22  C23   113.44  3.000
 SLF  H212  C21  H211  105.96  3.000
 SLF  H212  C21  C20   109.41  3.000
 SLF  H211  C21  C20   109.37  3.000
 SLF  H212  C21  C22   109.21  3.000
 SLF  H211  C21  C22   109.93  3.000
 SLF  C20   C21  C22   112.74  3.000
 SLF  H202  C20  H201  106.35  3.000
 SLF  H202  C20  C19   109.85  3.000
 SLF  H201  C20  C19   109.67  3.000
 SLF  H202  C20  C21   109.14  3.000
 SLF  H201  C20  C21   109.80  3.000
 SLF  C19   C20  C21   111.88  3.000
 SLF  H192  C19  H191  105.85  3.000
 SLF  H192  C19  C18   107.83  3.000
 SLF  H191  C19  C18   110.79  3.000
 SLF  H192  C19  C20   109.38  3.000
 SLF  H191  C19  C20   109.67  3.000
 SLF  C18   C19  C20   113.04  3.000
 SLF  N     C18  O2    123.63  3.000
 SLF  N     C18  C19   114.06  3.000
 SLF  O2    C18  C19   122.31  3.000
 SLF  HN    N    C1    116.42  3.000
 SLF  HN    N    C18   117.36  3.000
 SLF  C1    N    C18   125.97  3.000
 SLF  H1    C1   C2    108.33  3.000
 SLF  H1    C1   C     107.11  3.000
 SLF  C2    C1   C     113.17  3.000
 SLF  H1    C1   N     108.47  3.000
 SLF  C2    C1   N     109.20  3.000
 SLF  C     C1   N     110.41  3.000
 SLF  H2A   C    H1A   107.14  3.000
 SLF  H2A   C    O     110.84  3.000
 SLF  H1A   C    O     107.81  3.000
 SLF  H2A   C    C1    108.91  3.000
 SLF  H1A   C    C1    110.39  3.000
 SLF  O     C    C1    111.66  3.000
 SLF  C36   O    C     116.16  3.000
 SLF  H36   C36  C37   108.86  3.000
 SLF  H36   C36  O8    109.00  3.000
 SLF  C37   C36  O8    109.80  3.000
 SLF  H36   C36  O     110.65  3.000
 SLF  C37   C36  O     109.98  3.000
 SLF  O8    C36  O     108.54  3.000
 SLF  C40   O8   C36   112.09  3.000
 SLF  H40   C40  C39   106.59  3.000
 SLF  H40   C40  C41   108.22  3.000
 SLF  C39   C40  C41   112.32  3.000
 SLF  H40   C40  O8    109.69  3.000
 SLF  C39   C40  O8    111.27  3.000
 SLF  C41   C40  O8    108.67  3.000
 SLF  H412  C41  H411  107.12  3.000
 SLF  H412  C41  O9    111.78  3.000
 SLF  H411  C41  O9    111.69  3.000
 SLF  H412  C41  C40   109.76  3.000
 SLF  H411  C41  C40   107.74  3.000
 SLF  O9    C41  C40   108.66  3.000
 SLF  HO9   O9   C41   107.86  3.000
 SLF  H39   C39  C38   108.32  3.000
 SLF  H39   C39  O7    111.21  3.000
 SLF  C38   C39  O7    111.46  3.000
 SLF  H39   C39  C40   107.69  3.000
 SLF  C38   C39  C40   109.05  3.000
 SLF  O7    C39  C40   109.01  3.000
 SLF  HO7   O7   C39   108.02  3.000
 SLF  H38   C38  C37   108.15  3.000
 SLF  H38   C38  O5    110.79  3.000
 SLF  C37   C38  O5    108.75  3.000
 SLF  H38   C38  C39   108.26  3.000
 SLF  C37   C38  C39   110.35  3.000
 SLF  O5    C38  C39   110.51  3.000
 SLF  S     O5   C38   117.54  3.000
 SLF  O13   S    O12   114.79  3.000
 SLF  O13   S    O6    113.87  3.000
 SLF  O12   S    O6    115.00  3.000
 SLF  O13   S    O5    105.35  3.000
 SLF  O12   S    O5    100.20  3.000
 SLF  O6    S    O5    105.63  3.000
 SLF  H37   C37  O4    110.89  3.000
 SLF  H37   C37  C38   109.72  3.000
 SLF  O4    C37  C38   109.27  3.000
 SLF  H37   C37  C36   108.52  3.000
 SLF  O4    C37  C36   111.31  3.000
 SLF  C38   C37  C36   107.04  3.000
 SLF  HO4   O4   C37   108.62  3.000
 SLF  H2    C2   C3    108.51  3.000
 SLF  H2    C2   O1    105.60  3.000
 SLF  C3    C2   O1    113.29  3.000
 SLF  H2    C2   C1    107.55  3.000
 SLF  C3    C2   C1    110.17  3.000
 SLF  O1    C2   C1    111.42  3.000
 SLF  HO1   O1   C2    108.54  3.000
 SLF  H3    C3   C4    118.89  3.000
 SLF  H3    C3   C2    115.51  3.000
 SLF  C4    C3   C2    125.60  3.000
 SLF  H4    C4   C5    115.65  3.000
 SLF  H4    C4   C3    120.03  3.000
 SLF  C5    C4   C3    124.31  3.000
 SLF  H52   C5   H51   106.59  3.000
 SLF  H52   C5   C6    109.70  3.000
 SLF  H51   C5   C6    108.63  3.000
 SLF  H52   C5   C4    110.00  3.000
 SLF  H51   C5   C4    109.42  3.000
 SLF  C6    C5   C4    112.32  3.000
 SLF  H62   C6   H61   106.24  3.000
 SLF  H62   C6   C7    109.50  3.000
 SLF  H61   C6   C7    109.50  3.000
 SLF  H62   C6   C5    109.38  3.000
 SLF  H61   C6   C5    109.27  3.000
 SLF  C7    C6   C5    112.73  3.000
 SLF  H72   C7   H71   106.05  3.000
 SLF  H72   C7   C8    109.34  3.000
 SLF  H71   C7   C8    109.40  3.000
 SLF  H72   C7   C6    109.20  3.000
 SLF  H71   C7   C6    109.33  3.000
 SLF  C8    C7   C6    113.27  3.000
 SLF  H82   C8   H81   106.06  3.000
 SLF  H82   C8   C9    109.37  3.000
 SLF  H81   C8   C9    109.27  3.000
 SLF  H82   C8   C7    109.37  3.000
 SLF  H81   C8   C7    109.48  3.000
 SLF  C9    C8   C7    113.04  3.000
 SLF  H92   C9   H91   106.00  3.000
 SLF  H92   C9   C10   109.29  3.000
 SLF  H91   C9   C10   109.36  3.000
 SLF  H92   C9   C8    109.21  3.000
 SLF  H91   C9   C8    109.26  3.000
 SLF  C10   C9   C8    113.44  3.000
 SLF  H102  C10  H101  106.04  3.000
 SLF  H102  C10  C11   109.35  3.000
 SLF  H101  C10  C11   109.29  3.000
 SLF  H102  C10  C9    109.38  3.000
 SLF  H101  C10  C9    109.46  3.000
 SLF  C11   C10  C9    113.07  3.000
 SLF  H112  C11  H111  105.99  3.000
 SLF  H112  C11  C12   109.29  3.000
 SLF  H111  C11  C12   109.36  3.000
 SLF  H112  C11  C10   109.24  3.000
 SLF  H111  C11  C10   109.23  3.000
 SLF  C12   C11  C10   113.46  3.000
 SLF  H122  C12  H121  106.03  3.000
 SLF  H122  C12  C13   109.33  3.000
 SLF  H121  C12  C13   109.30  3.000
 SLF  H122  C12  C11   109.38  3.000
 SLF  H121  C12  C11   109.45  3.000
 SLF  C13   C12  C11   113.10  3.000
 SLF  H132  C13  H131  105.99  3.000
 SLF  H132  C13  C14   109.31  3.000
 SLF  H131  C13  C14   109.36  3.000
 SLF  H132  C13  C12   109.26  3.000
 SLF  H131  C13  C12   109.23  3.000
 SLF  C14   C13  C12   113.44  3.000
 SLF  H142  C14  H141  106.02  3.000
 SLF  H142  C14  C15   109.32  3.000
 SLF  H141  C14  C15   109.32  3.000
 SLF  H142  C14  C13   109.37  3.000
 SLF  H141  C14  C13   109.44  3.000
 SLF  C15   C14  C13   113.14  3.000
 SLF  H152  C15  H151  105.97  3.000
 SLF  H152  C15  C16   109.28  3.000
 SLF  H151  C15  C16   109.31  3.000
 SLF  H152  C15  C14   109.32  3.000
 SLF  H151  C15  C14   109.27  3.000
 SLF  C16   C15  C14   113.43  3.000
 SLF  H162  C16  H161  106.04  3.000
 SLF  H162  C16  C17   109.57  3.000
 SLF  H161  C16  C17   109.65  3.000
 SLF  H162  C16  C15   109.29  3.000
 SLF  H161  C16  C15   109.31  3.000
 SLF  C17   C16  C15   112.77  3.000
 SLF  H173  C17  H172  107.48  3.000
 SLF  H173  C17  H171  107.63  3.000
 SLF  H172  C17  H171  107.68  3.000
 SLF  H173  C17  C16   111.14  3.000
 SLF  H172  C17  C16   110.98  3.000
 SLF  H171  C17  C16   111.73  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
 SLF  CONST_01  C1    N    C18  C19   180.00   0.0  0
 SLF  CONST_02  C1    N    C18  O2      0.00   0.0  0
 SLF  CONST_03  HN    N    C18  C19     0.00   0.0  0
 SLF  Var_01    O6    S    O5   C38    59.21  30.0  3
 SLF  Var_02    H1A   C    O    C36   141.92  30.0  2
 SLF  Var_03    C5    C4   C3   C2   -177.67   0.0  2
 SLF  Var_04    C32   C33  C34  C35   179.93  30.0  3
 SLF  Var_05    C31   C32  C33  C34  -179.72  30.0  3
 SLF  Var_06    C30   C31  C32  C33   179.94  30.0  3
 SLF  Var_07    C29   C30  C31  C32  -179.78  30.0  3
 SLF  Var_08    C28   C29  C30  C31   179.92  30.0  3
 SLF  Var_09    C27   C28  C29  C30  -179.67  30.0  3
 SLF  Var_10    C26   C27  C28  C29   179.88  30.0  3
 SLF  Var_11    C25   C26  C27  C28  -179.38  30.0  3
 SLF  Var_12    C24   C25  C26  C27   179.88  30.0  3
 SLF  Var_13    C23   C24  C25  C26  -178.70  30.0  3
 SLF  Var_14    C22   C23  C24  C25  -179.88  30.0  3
 SLF  Var_15    C21   C22  C23  C24  -177.28  30.0  3
 SLF  Var_16    C20   C21  C22  C23  -178.67  30.0  3
 SLF  Var_17    C19   C20  C21  C22  -176.89  30.0  3
 SLF  Var_18    C18   C19  C20  C21  -174.52  30.0  3
 SLF  Var_19    O2    C18  C19  C20   -40.76  30.0  3
 SLF  Var_20    C6    C5   C4   C3    118.71  30.0  3
 SLF  Var_21    C7    C6   C5   C4    179.53  30.0  3
 SLF  Var_22    C8    C7   C6   C5   -179.23  30.0  3
 SLF  Var_23    C9    C8   C7   C6   -178.98  30.0  3
 SLF  Var_24    C10   C9   C8   C7   -179.61  30.0  3
 SLF  Var_25    C11   C10  C9   C8   -179.58  30.0  3
 SLF  Var_26    C12   C11  C10  C9   -179.84  30.0  3
 SLF  Var_27    C13   C12  C11  C10  -179.86  30.0  3
 SLF  Var_28    C14   C13  C12  C11  -179.87  30.0  3
 SLF  Var_29    C15   C14  C13  C12   179.96  30.0  3
 SLF  Var_30    C16   C15  C14  C13  -179.80  30.0  3
 SLF  Var_31    C17   C16  C15  C14   179.81  30.0  3
 SLF  Var_32    H351  C35  C34  C33  -179.37  30.0  3
 SLF  Var_33    H171  C17  C16  C15  -179.17  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
 SLF  chir_01  C1   N   C    C2   negativ
 SLF  chir_02  C36  O   O8   C37  positiv
 SLF  chir_03  C40  O8  C41  C39  positiv
 SLF  chir_04  C39  O7  C40  C38  negativ
 SLF  chir_05  C38  O5  C39  C37  negativ
 SLF  chir_06  C37  O4  C38  C36  positiv
 SLF  chir_07  C2   O1  C1   C3   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
 SLF  plan-1  C19  0.020
 SLF  plan-1  C18  0.020
 SLF  plan-1  O2   0.020
 SLF  plan-1  N    0.020
 SLF  plan-1  C1   0.020
 SLF  plan-1  HN   0.020
 SLF  plan-2  C2   0.020
 SLF  plan-2  C3   0.020
 SLF  plan-2  C4   0.020
 SLF  plan-2  C5   0.020
 SLF  plan-2  H3   0.020
 SLF  plan-2  H4   0.020

