# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 14:31:53 2020
#   Inital geometry file: a 233 line input string
#   Ligand name: (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-alpha-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C@H](C)COC(C)=O
#
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
 FSC  FSC  '(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-alpha-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate'  ligand  104  48  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FSC
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
 FSC  C1    C  CR5   0   0.216  -1.4261  -0.6530   1.0921
 FSC  C4    C  CR5   0   0.108  -2.5273   0.0864   0.8805
 FSC  C11   C  CH1   0  -0.386  -3.3232   0.2630  -0.3847
 FSC  C18   C  CH3   0  -0.667  -3.3200   1.7165  -0.8605
 FSC  C17   C  CH2   0  -0.141  -4.7361  -0.2572  -0.1399
 FSC  O24   O  O2    0  -0.453  -5.4315  -0.2354  -1.3901
 FSC  C31   C  C     0   0.566  -6.6936  -0.6455  -1.4156
 FSC  O37   O  O     0  -0.459  -7.2812  -1.0465  -0.4412
 FSC  C36   C  CH3   0  -0.770  -7.2908  -0.5177  -2.7856
 FSC  C10   C  CH2   0  -0.532  -2.9987   0.7602   2.1388
 FSC  C6    C  CR15  0   0.073  -1.7797   0.6717   3.0450
 FSC  O13   O  OH1   0  -0.657  -0.9087   1.7615   2.8438
 FSC  C2    C  CR5   0  -0.252  -1.0728  -0.6279   2.5894
 FSC  C7    C  CH3   0  -0.653  -1.7836  -1.7878   3.3211
 FSC  C5    C  C1    0  -0.194   0.3416  -0.5887   3.1007
 FSC  C12   C  CR5   0   0.149   1.5122  -1.0420   2.6644
 FSC  C20   C  CR15  0  -0.363   2.7714  -0.8162   3.4907
 FSC  C27   C  CH2   0  -0.107   2.8986  -1.8677   4.5845
 FSC  O32   O  O2    0  -0.486   4.0551  -1.6152   5.3452
 FSC  C38   C  CH3   0  -0.394   4.2292  -2.5430   6.3833
 FSC  C26   C  CH2   0  -0.443   3.8911  -0.8894   2.4491
 FSC  C25   C  CH2   0  -0.464   3.4030  -1.9478   1.4683
 FSC  C19   C  CR15  0  -0.336   1.8856  -1.7085   1.3592
 FSC  C15   C  CH1   0  -0.269   1.1378  -2.9958   0.9574
 FSC  C23   C  CH3   0  -0.669   1.0759  -3.9942   2.1111
 FSC  C9    C  CH1   0   0.069  -0.2197  -2.8329   0.2100
 FSC  O16   O  OH1   0  -0.655  -1.2118  -3.6324   0.8197
 FSC  C3    C  CH1   0  -0.167  -0.7983  -1.4291  -0.0448
 FSC  O8    O  O2    0  -0.495   0.1628  -0.6471  -0.7449
 FSC  C14   C  CH1   0   0.239  -0.0686  -0.2909  -2.0662
 FSC  O22   O  O2    0  -0.491  -0.1263   1.0947  -2.2147
 FSC  C30   C  CH1   0  -0.009   1.0469   1.7925  -1.8351
 FSC  C33   C  CH1   0   0.010   2.2531   1.3101  -2.6562
 FSC  O39   O  OH1   0  -0.664   3.4509   1.8529  -2.1564
 FSC  C28   C  CH1   0  -0.022   2.3590  -0.2069  -2.5994
 FSC  O34   O  O2    0  -0.464   3.3388  -0.6113  -3.5549
 FSC  C40   C  C     0   0.563   4.4552  -1.2236  -3.1675
 FSC  O43   O  O     0  -0.442   4.7222  -1.4965  -2.0255
 FSC  C42   C  CH3   0  -0.777   5.3344  -1.5194  -4.3464
 FSC  C21   C  CH1   0   0.026   1.0375  -0.8500  -2.9743
 FSC  O29   O  OH1   0  -0.651   1.1716  -2.2395  -2.8754
 FSC  C35   C  CH2   0  -0.153   0.7967   3.2655  -2.0822
 FSC  O41   O  O2    0  -0.490  -0.1470   3.7262  -1.1537
 FSC  C44   C  CT    0   0.199  -0.6487   5.0370  -1.3269
 FSC  C47   C  CH3   0  -0.690   0.4754   6.0768  -1.3962
 FSC  C46   C  CH3   0  -0.680  -1.5348   5.1318  -2.5744
 FSC  C45   C  C1    0  -0.185  -1.4946   5.3405  -0.1189
 FSC  C48   C  C2    0  -0.549  -1.7521   4.5217   0.8919
 FSC  H11   H  HCH1  0   0.234  -2.8948  -0.3481  -1.1829
 FSC  H181  H  HCH3  0   0.277  -2.3044   2.0543  -1.0533
 FSC  H182  H  HCH3  0   0.224  -3.8945   1.8232  -1.7812
 FSC  H183  H  HCH3  0   0.211  -3.7602   2.3844  -0.1191
 FSC  H171  H  HCH2  0   0.243  -4.7040  -1.2794   0.2471
 FSC  H172  H  HCH2  0   0.234  -5.2629   0.3668   0.5877
 FSC  H361  H  HCH3  0   0.265  -6.5678  -0.7461  -3.5663
 FSC  H362  H  HCH3  0   0.263  -8.1545  -1.1698  -2.8846
 FSC  H363  H  HCH3  0   0.278  -7.6230   0.5114  -2.9364
 FSC  H101  H  HCH2  0   0.251  -3.3269   1.7926   1.9897
 FSC  H102  H  HCH2  0   0.246  -3.8551   0.2302   2.5709
 FSC  H6    H  HCR5  0   0.208  -2.0559   0.5990   4.1051
 FSC  H13   H  HOH1  0   0.448  -1.3327   2.5460   3.2038
 FSC  H7C1  H  HCH3  0   0.263  -1.4065  -2.7510   2.9972
 FSC  H7C2  H  HCH3  0   0.215  -1.6275  -1.7053   4.3986
 FSC  H7C3  H  HCH3  0   0.223  -2.8598  -1.7767   3.1378
 FSC  H5    H  H     0   0.213   0.3782  -0.1303   4.0889
 FSC  H20   H  HCR5  0   0.238   2.7397   0.1626   3.9789
 FSC  H271  H  HCH2  0   0.201   2.0016  -1.8319   5.2204
 FSC  H272  H  HCH2  0   0.195   2.9356  -2.8809   4.1571
 FSC  H381  H  HCH3  0   0.231   5.1435  -2.2877   6.9186
 FSC  H382  H  HCH3  0   0.201   3.3955  -2.5256   7.0958
 FSC  H383  H  HCH3  0   0.201   4.3245  -3.5692   6.0075
 FSC  H261  H  HCH2  0   0.226   3.9738   0.0761   1.9420
 FSC  H262  H  HCH2  0   0.228   4.8685  -1.1127   2.8787
 FSC  H251  H  HCH2  0   0.246   3.8841  -1.8802   0.4923
 FSC  H252  H  HCH2  0   0.218   3.6182  -2.9480   1.8541
 FSC  H19   H  HCR5  0   0.287   1.7483  -0.9734   0.5689
 FSC  H15   H  HCH1  0   0.231   1.7949  -3.4489   0.2082
 FSC  H231  H  HCH3  0   0.228   0.4727  -3.6349   2.9436
 FSC  H232  H  HCH3  0   0.228   0.6795  -4.9579   1.7957
 FSC  H233  H  HCH3  0   0.223   2.0800  -4.1782   2.4937
 FSC  H9    H  HCH1  0   0.220  -0.0344  -3.2148  -0.8000
 FSC  H16   H  HOH1  0   0.447  -1.9797  -3.6579   0.2402
 FSC  H3    H  HCH1  0   0.224  -1.6209  -1.6301  -0.7439
 FSC  H14   H  HCH1  0   0.238  -1.0395  -0.6696  -2.4115
 FSC  H30   H  HCH1  0   0.235   1.2588   1.6380  -0.7687
 FSC  H33   H  HCH1  0   0.232   2.0948   1.6023  -3.7041
 FSC  H39   H  HOH1  0   0.461   3.7270   2.5798  -2.7199
 FSC  H28   H  HCH1  0   0.273   2.6586  -0.5211  -1.5953
 FSC  H421  H  HCH3  0   0.273   5.6645  -0.5891  -4.8108
 FSC  H422  H  HCH3  0   0.260   6.2074  -2.0867  -4.0366
 FSC  H423  H  HCH3  0   0.270   4.7900  -2.0832  -5.1038
 FSC  H21   H  HCH1  0   0.229   0.7821  -0.5501  -4.0006
 FSC  H29   H  HOH1  0   0.459   0.4717  -2.6535  -3.3893
 FSC  H351  H  HCH2  0   0.209   1.7461   3.8049  -1.9819
 FSC  H352  H  HCH2  0   0.203   0.4609   3.3952  -3.1201
 FSC  H471  H  HCH3  0   0.237   1.0735   5.9766  -2.3034
 FSC  H472  H  HCH3  0   0.240   0.0555   7.0832  -1.3986
 FSC  H473  H  HCH3  0   0.239   1.1392   5.9923  -0.5346
 FSC  H461  H  HCH3  0   0.244  -2.2953   4.3500  -2.5647
 FSC  H462  H  HCH3  0   0.233  -2.0415   6.0970  -2.6092
 FSC  H463  H  HCH3  0   0.231  -0.9567   5.0438  -3.4958
 FSC  H45   H  H     0   0.249  -1.9148   6.3426  -0.1124
 FSC  H481  H  H     0   0.226  -2.3747   4.8500   1.7151
 FSC  H482  H  H     0   0.254  -1.3713   3.5107   0.9390

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
 FSC  C1   C4    double  1.343  0.020  1.343
 FSC  C1   C2    single  1.539  0.020  1.539
 FSC  C1   C3    single  1.513  0.020  1.513
 FSC  C4   C11   single  1.505  0.020  1.505
 FSC  C4   C10   single  1.503  0.020  1.503
 FSC  C11  C18   single  1.529  0.020  1.529
 FSC  C11  C17   single  1.525  0.020  1.525
 FSC  C11  H11   single  0.970  0.020  1.090
 FSC  C18  H181  single  0.970  0.020  1.090
 FSC  C18  H182  single  0.970  0.020  1.090
 FSC  C18  H183  single  0.970  0.020  1.090
 FSC  C17  O24   single  1.431  0.020  1.431
 FSC  C17  H171  single  0.970  0.020  1.090
 FSC  C17  H172  single  0.970  0.020  1.090
 FSC  O24  C31   single  1.327  0.020  1.327
 FSC  C31  O37   double  1.206  0.020  1.206
 FSC  C31  C36   single  1.500  0.020  1.500
 FSC  C36  H361  single  0.970  0.020  1.090
 FSC  C36  H362  single  0.970  0.020  1.090
 FSC  C36  H363  single  0.970  0.020  1.090
 FSC  C10  C6    single  1.521  0.020  1.521
 FSC  C10  H101  single  0.970  0.020  1.090
 FSC  C10  H102  single  0.970  0.020  1.090
 FSC  C6   O13   single  1.410  0.020  1.410
 FSC  C6   C2    single  1.548  0.020  1.548
 FSC  C6   H6    single  0.970  0.020  1.090
 FSC  O13  H13   single  0.850  0.020  0.980
 FSC  C2   C7    single  1.545  0.020  1.545
 FSC  C2   C5    single  1.504  0.020  1.504
 FSC  C7   H7C1  single  0.970  0.020  1.090
 FSC  C7   H7C2  single  0.970  0.020  1.090
 FSC  C7   H7C3  single  0.970  0.020  1.090
 FSC  C5   C12   double  1.329  0.020  1.329
 FSC  C5   H5    single  0.930  0.020  1.080
 FSC  C12  C20   single  1.523  0.020  1.523
 FSC  C12  C19   single  1.512  0.020  1.512
 FSC  C20  C27   single  1.523  0.020  1.523
 FSC  C20  C26   single  1.531  0.020  1.531
 FSC  C20  H20   single  0.970  0.020  1.090
 FSC  C27  O32   single  1.407  0.020  1.407
 FSC  C27  H271  single  0.970  0.020  1.090
 FSC  C27  H272  single  0.970  0.020  1.090
 FSC  O32  C38   single  1.403  0.020  1.403
 FSC  C38  H381  single  0.970  0.020  1.090
 FSC  C38  H382  single  0.970  0.020  1.090
 FSC  C38  H383  single  0.970  0.020  1.090
 FSC  C26  C25   single  1.523  0.020  1.523
 FSC  C26  H261  single  0.970  0.020  1.090
 FSC  C26  H262  single  0.970  0.020  1.090
 FSC  C25  C19   single  1.540  0.020  1.540
 FSC  C25  H251  single  0.970  0.020  1.090
 FSC  C25  H252  single  0.970  0.020  1.090
 FSC  C19  C15   single  1.542  0.020  1.542
 FSC  C19  H19   single  0.970  0.020  1.090
 FSC  C15  C23   single  1.527  0.020  1.527
 FSC  C15  C9    single  1.558  0.020  1.558
 FSC  C15  H15   single  0.970  0.020  1.090
 FSC  C23  H231  single  0.970  0.020  1.090
 FSC  C23  H232  single  0.970  0.020  1.090
 FSC  C23  H233  single  0.970  0.020  1.090
 FSC  C9   O16   single  1.413  0.020  1.413
 FSC  C9   C3    single  1.540  0.020  1.540
 FSC  C9   H9    single  0.970  0.020  1.090
 FSC  O16  H16   single  0.850  0.020  0.980
 FSC  C3   O8    single  1.423  0.020  1.423
 FSC  C3   H3    single  0.970  0.020  1.090
 FSC  O8   C14   single  1.388  0.020  1.388
 FSC  C14  O22   single  1.395  0.020  1.395
 FSC  C14  C21   single  1.536  0.020  1.536
 FSC  C14  H14   single  0.970  0.020  1.090
 FSC  O22  C30   single  1.417  0.020  1.417
 FSC  C30  C33   single  1.537  0.020  1.537
 FSC  C30  C35   single  1.514  0.020  1.514
 FSC  C30  H30   single  0.970  0.020  1.090
 FSC  C33  O39   single  1.407  0.020  1.407
 FSC  C33  C28   single  1.522  0.020  1.522
 FSC  C33  H33   single  0.970  0.020  1.090
 FSC  O39  H39   single  0.850  0.020  0.980
 FSC  C28  O34   single  1.427  0.020  1.427
 FSC  C28  C21   single  1.517  0.020  1.517
 FSC  C28  H28   single  0.970  0.020  1.090
 FSC  O34  C40   single  1.331  0.020  1.331
 FSC  C40  O43   double  1.204  0.020  1.204
 FSC  C40  C42   single  1.500  0.020  1.500
 FSC  C42  H421  single  0.970  0.020  1.090
 FSC  C42  H422  single  0.970  0.020  1.090
 FSC  C42  H423  single  0.970  0.020  1.090
 FSC  C21  O29   single  1.399  0.020  1.399
 FSC  C21  H21   single  0.970  0.020  1.090
 FSC  O29  H29   single  0.850  0.020  0.980
 FSC  C35  O41   single  1.402  0.020  1.402
 FSC  C35  H351  single  0.970  0.020  1.090
 FSC  C35  H352  single  0.970  0.020  1.090
 FSC  O41  C44   single  1.414  0.020  1.414
 FSC  C44  C47   single  1.533  0.020  1.533
 FSC  C44  C46   single  1.533  0.020  1.533
 FSC  C44  C45   single  1.506  0.020  1.506
 FSC  C47  H471  single  0.970  0.020  1.090
 FSC  C47  H472  single  0.970  0.020  1.090
 FSC  C47  H473  single  0.970  0.020  1.090
 FSC  C46  H461  single  0.970  0.020  1.090
 FSC  C46  H462  single  0.970  0.020  1.090
 FSC  C46  H463  single  0.970  0.020  1.090
 FSC  C45  C48   double  1.326  0.020  1.326
 FSC  C45  H45   single  0.930  0.020  1.080
 FSC  C48  H481  single  0.930  0.020  1.080
 FSC  C48  H482  single  0.930  0.020  1.080

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
 FSC  C3    C1   C2    130.12  3.000
 FSC  C3    C1   C4    120.28  3.000
 FSC  C2    C1   C4    109.42  3.000
 FSC  C10   C4   C11   119.03  3.000
 FSC  C10   C4   C1    111.84  3.000
 FSC  C11   C4   C1    129.09  3.000
 FSC  H11   C11  C17   106.84  3.000
 FSC  H11   C11  C18   107.66  3.000
 FSC  C17   C11  C18   112.08  3.000
 FSC  H11   C11  C4    109.94  3.000
 FSC  C17   C11  C4    108.35  3.000
 FSC  C18   C11  C4    111.83  3.000
 FSC  H183  C18  H182  107.54  3.000
 FSC  H183  C18  H181  107.89  3.000
 FSC  H182  C18  H181  108.17  3.000
 FSC  H183  C18  C11   111.70  3.000
 FSC  H182  C18  C11   110.77  3.000
 FSC  H181  C18  C11   110.63  3.000
 FSC  H172  C17  H171  108.18  3.000
 FSC  H172  C17  O24   109.79  3.000
 FSC  H171  C17  O24   109.74  3.000
 FSC  H172  C17  C11   111.00  3.000
 FSC  H171  C17  C11   110.39  3.000
 FSC  O24   C17  C11   107.74  3.000
 FSC  C31   O24  C17   118.31  3.000
 FSC  C36   C31  O37   124.89  3.000
 FSC  C36   C31  O24   111.70  3.000
 FSC  O37   C31  O24   123.39  3.000
 FSC  H363  C36  H362  108.13  3.000
 FSC  H363  C36  H361  107.51  3.000
 FSC  H362  C36  H361  109.68  3.000
 FSC  H363  C36  C31   109.12  3.000
 FSC  H362  C36  C31   110.39  3.000
 FSC  H361  C36  C31   111.89  3.000
 FSC  H102  C10  H101  106.01  3.000
 FSC  H102  C10  C6    111.29  3.000
 FSC  H101  C10  C6    112.12  3.000
 FSC  H102  C10  C4    111.00  3.000
 FSC  H101  C10  C4    113.78  3.000
 FSC  C6    C10  C4    102.78  3.000
 FSC  H6    C6   C2    110.09  3.000
 FSC  H6    C6   O13   110.15  3.000
 FSC  C2    C6   O13   108.96  3.000
 FSC  H6    C6   C10   112.18  3.000
 FSC  C2    C6   C10   103.85  3.000
 FSC  O13   C6   C10   111.41  3.000
 FSC  H13   O13  C6    107.75  3.000
 FSC  C5    C2   C7    106.93  3.000
 FSC  C5    C2   C6    107.91  3.000
 FSC  C7    C2   C6    106.31  3.000
 FSC  C5    C2   C1    123.16  3.000
 FSC  C7    C2   C1    110.06  3.000
 FSC  C6    C2   C1    101.26  3.000
 FSC  H7C3  C7   H7C2  107.82  3.000
 FSC  H7C3  C7   H7C1  107.57  3.000
 FSC  H7C2  C7   H7C1  108.20  3.000
 FSC  H7C3  C7   C2    111.50  3.000
 FSC  H7C2  C7   C2    110.18  3.000
 FSC  H7C1  C7   C2    111.44  3.000
 FSC  H5    C5   C12   114.30  3.000
 FSC  H5    C5   C2    110.53  3.000
 FSC  C12   C5   C2    135.05  3.000
 FSC  C19   C12  C20   109.23  3.000
 FSC  C19   C12  C5    130.63  3.000
 FSC  C20   C12  C5    119.98  3.000
 FSC  H20   C20  C26   111.56  3.000
 FSC  H20   C20  C27   107.44  3.000
 FSC  C26   C20  C27   113.25  3.000
 FSC  H20   C20  C12   110.53  3.000
 FSC  C26   C20  C12   103.21  3.000
 FSC  C27   C20  C12   110.88  3.000
 FSC  H272  C27  H271  106.37  3.000
 FSC  H272  C27  O32   110.34  3.000
 FSC  H271  C27  O32   110.60  3.000
 FSC  H272  C27  C20   111.08  3.000
 FSC  H271  C27  C20   108.95  3.000
 FSC  O32   C27  C20   109.46  3.000
 FSC  C38   O32  C27   112.54  3.000
 FSC  H383  C38  H382  107.66  3.000
 FSC  H383  C38  H381  108.33  3.000
 FSC  H382  C38  H381  108.36  3.000
 FSC  H383  C38  O32   112.08  3.000
 FSC  H382  C38  O32   112.08  3.000
 FSC  H381  C38  O32   108.21  3.000
 FSC  H262  C26  H261  107.19  3.000
 FSC  H262  C26  C25   113.48  3.000
 FSC  H261  C26  C25   109.82  3.000
 FSC  H262  C26  C20   113.40  3.000
 FSC  H261  C26  C20   109.18  3.000
 FSC  C25   C26  C20   103.70  3.000
 FSC  H252  C25  H251  106.60  3.000
 FSC  H252  C25  C19   111.16  3.000
 FSC  H251  C25  C19   111.21  3.000
 FSC  H252  C25  C26   110.20  3.000
 FSC  H251  C25  C26   113.08  3.000
 FSC  C19   C25  C26   104.68  3.000
 FSC  H19   C19  C15   108.27  3.000
 FSC  H19   C19  C25   106.31  3.000
 FSC  C15   C19  C25   111.51  3.000
 FSC  H19   C19  C12   107.33  3.000
 FSC  C15   C19  C12   118.23  3.000
 FSC  C25   C19  C12   104.51  3.000
 FSC  H15   C15  C9    103.77  3.000
 FSC  H15   C15  C23   105.71  3.000
 FSC  C9    C15  C23   113.29  3.000
 FSC  H15   C15  C19   103.45  3.000
 FSC  C9    C15  C19   117.40  3.000
 FSC  C23   C15  C19   111.63  3.000
 FSC  H233  C23  H232  106.72  3.000
 FSC  H233  C23  H231  107.31  3.000
 FSC  H232  C23  H231  108.17  3.000
 FSC  H233  C23  C15   109.77  3.000
 FSC  H232  C23  C15   112.00  3.000
 FSC  H231  C23  C15   112.60  3.000
 FSC  H9    C9   C3    103.23  3.000
 FSC  H9    C9   O16   108.63  3.000
 FSC  C3    C9   O16   108.88  3.000
 FSC  H9    C9   C15   104.98  3.000
 FSC  C3    C9   C15   120.14  3.000
 FSC  O16   C9   C15   110.22  3.000
 FSC  H16   O16  C9    108.39  3.000
 FSC  H3    C3   O8    107.06  3.000
 FSC  H3    C3   C9    102.71  3.000
 FSC  O8    C3   C9    109.19  3.000
 FSC  H3    C3   C1    105.16  3.000
 FSC  O8    C3   C1    111.59  3.000
 FSC  C9    C3   C1    119.95  3.000
 FSC  C14   O8   C3    119.78  3.000
 FSC  H14   C14  C21   108.98  3.000
 FSC  H14   C14  O22   105.82  3.000
 FSC  C21   C14  O22   109.17  3.000
 FSC  H14   C14  O8    111.00  3.000
 FSC  C21   C14  O8    110.44  3.000
 FSC  O22   C14  O8    111.30  3.000
 FSC  C30   O22  C14   115.25  3.000
 FSC  H30   C30  C35   109.09  3.000
 FSC  H30   C30  C33   108.86  3.000
 FSC  C35   C30  C33   110.35  3.000
 FSC  H30   C30  O22   110.53  3.000
 FSC  C35   C30  O22   107.37  3.000
 FSC  C33   C30  O22   110.62  3.000
 FSC  H33   C33  C28   108.10  3.000
 FSC  H33   C33  O39   111.02  3.000
 FSC  C28   C33  O39   108.19  3.000
 FSC  H33   C33  C30   108.23  3.000
 FSC  C28   C33  C30   110.34  3.000
 FSC  O39   C33  C30   110.94  3.000
 FSC  H39   O39  C33   109.17  3.000
 FSC  H28   C28  C21   110.11  3.000
 FSC  H28   C28  O34   110.19  3.000
 FSC  C21   C28  O34   108.22  3.000
 FSC  H28   C28  C33   109.85  3.000
 FSC  C21   C28  C33   110.66  3.000
 FSC  O34   C28  C33   107.77  3.000
 FSC  C40   O34  C28   120.75  3.000
 FSC  C42   C40  O43   124.80  3.000
 FSC  C42   C40  O34   110.70  3.000
 FSC  O43   C40  O34   124.50  3.000
 FSC  H423  C42  H422  109.23  3.000
 FSC  H423  C42  H421  107.25  3.000
 FSC  H422  C42  H421  108.88  3.000
 FSC  H423  C42  C40   110.82  3.000
 FSC  H422  C42  C40   110.48  3.000
 FSC  H421  C42  C40   110.10  3.000
 FSC  H21   C21  O29   111.04  3.000
 FSC  H21   C21  C28   108.52  3.000
 FSC  O29   C21  C28   108.67  3.000
 FSC  H21   C21  C14   106.57  3.000
 FSC  O29   C21  C14   112.86  3.000
 FSC  C28   C21  C14   109.08  3.000
 FSC  H29   O29  C21   108.66  3.000
 FSC  H352  C35  H351  107.03  3.000
 FSC  H352  C35  O41   112.41  3.000
 FSC  H351  C35  O41   111.14  3.000
 FSC  H352  C35  C30   108.63  3.000
 FSC  H351  C35  C30   108.69  3.000
 FSC  O41   C35  C30   108.83  3.000
 FSC  C44   O41  C35   117.54  3.000
 FSC  C45   C44  C46   108.40  3.000
 FSC  C45   C44  C47   108.15  3.000
 FSC  C46   C44  C47   110.19  3.000
 FSC  C45   C44  O41   106.73  3.000
 FSC  C46   C44  O41   111.23  3.000
 FSC  C47   C44  O41   111.97  3.000
 FSC  H473  C47  H472  107.91  3.000
 FSC  H473  C47  H471  108.42  3.000
 FSC  H472  C47  H471  107.09  3.000
 FSC  H473  C47  C44   110.98  3.000
 FSC  H472  C47  C44   110.11  3.000
 FSC  H471  C47  C44   112.16  3.000
 FSC  H463  C46  H462  106.89  3.000
 FSC  H463  C46  H461  108.61  3.000
 FSC  H462  C46  H461  108.10  3.000
 FSC  H463  C46  C44   112.07  3.000
 FSC  H462  C46  C44   110.44  3.000
 FSC  H461  C46  C44   110.57  3.000
 FSC  H45   C45  C48   119.33  3.000
 FSC  H45   C45  C44   114.07  3.000
 FSC  C48   C45  C44   126.60  3.000
 FSC  H482  C48  H481  116.92  3.000
 FSC  H482  C48  C45   122.82  3.000
 FSC  H481  C48  C45   120.25  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
 FSC  Var_01  C6    C10  C4   C1    17.15  30.0  1
 FSC  Var_02  C19   C25  C26  C20   38.07  30.0  1
 FSC  Var_03  O43   C40  O34  C28    0.95  30.0  3
 FSC  Var_04  O37   C31  O24  C17   -0.66  30.0  3
 FSC  Var_05  C47   C44  O41  C35  -54.83  30.0  3
 FSC  Var_06  C48   C45  C44  O41   -1.87  30.0  3
 FSC  Var_07  H481  C48  C45  C44  179.77   0.0  2
 FSC  Var_08  H361  C36  C31  O24   36.73  30.0  3
 FSC  Var_09  H171  C17  O24  C31   60.00  30.0  3
 FSC  Var_10  H381  C38  O32  C27  179.57  30.0  3
 FSC  Var_11  H271  C27  O32  C38   59.42  30.0  1
 FSC  Var_12  H421  C42  C40  O34   64.08  30.0  3
 FSC  Var_13  H471  C47  C44  O41   68.21  30.0  3
 FSC  Var_14  H461  C46  C44  O41   51.32  30.0  3
 FSC  Var_15  H351  C35  O41  C44   68.41  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FSC  chir_01  C11  C4   C18  C17  positiv
 FSC  chir_02  C6   O13  C10  C2   negativ
 FSC  chir_03  C2   C5   C6   C1   negativ
 FSC  chir_04  C20  C12  C27  C26  negativ
 FSC  chir_05  C19  C12  C25  C15  negativ
 FSC  chir_06  C15  C19  C23  C9   negativ
 FSC  chir_07  C9   O16  C15  C3   positiv
 FSC  chir_08  C3   O8   C9   C1   negativ
 FSC  chir_09  C14  O8   O22  C21  negativ
 FSC  chir_10  C30  O22  C33  C35  negativ
 FSC  chir_11  C33  O39  C30  C28  positiv
 FSC  chir_12  C28  O34  C21  C33  positiv
 FSC  chir_13  C21  O29  C28  C14  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
 FSC  plan-1  O24   0.020
 FSC  plan-1  C31   0.020
 FSC  plan-1  O37   0.020
 FSC  plan-1  C36   0.020
 FSC  plan-2  O34   0.020
 FSC  plan-2  C40   0.020
 FSC  plan-2  O43   0.020
 FSC  plan-2  C42   0.020
 FSC  plan-3  C44   0.020
 FSC  plan-3  C45   0.020
 FSC  plan-3  C48   0.020
 FSC  plan-3  H45   0.020
 FSC  plan-3  H481  0.020
 FSC  plan-3  H482  0.020

