# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 19:10:53 2022
#   Inital geometry file: a 234 line input string
#   Ligand name: (3R,5E,7E,9E,11E,13E,15S,17R,19R,21R,23S,25S,27S,28R)-28-hexyl-15,17,19,21,23,25,27-heptahydroxy-3,14-dimethyl-2-oxacyclooctacosa-5,7,9,11,13-pentaen-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)\C(=C\C=C\C=C\C=C\C=C\C[C@@H](C)OC1=O)C
#
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
 FLI  FLI  (3R,5E,7E,9E,11E,13E,15S,17R,19R,21R,23S,25S,27S,28R)-28-hexyl-15,17,19,21,23,25,27-heptahydroxy-3,14-dimethyl-2-oxacyclooctacosa-5,7,9,11,13-pentaen-1-one  ligand  102  44  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FLI
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
 FLI  C1    C  C     0   0.629  -5.6133  -0.2737   0.3703
 FLI  O1    O  O     0  -0.457  -6.3727  -0.8441   1.1169
 FLI  C2    C  CH1   0  -0.429  -4.1308  -0.6116   0.2465
 FLI  C3    C  CH1   0   0.068  -3.8975  -2.1081   0.5254
 FLI  C4    C  CH2   0  -0.503  -2.5741  -2.3909   1.2414
 FLI  C5    C  CH1   0   0.034  -2.4437  -3.8513   1.6731
 FLI  C6    C  CH2   0  -0.491  -1.1894  -4.1550   2.4976
 FLI  C7    C  CH1   0   0.041   0.1611  -4.2485   1.7843
 FLI  C8    C  CH2   0  -0.490   0.7231  -2.9429   1.2156
 FLI  C9    C  CH1   0   0.065   2.2088  -3.0489   0.8959
 FLI  C10   C  CH2   0  -0.473   2.7945  -1.7424   0.3647
 FLI  C11   C  CH1   0   0.065   4.3176  -1.7590   0.3074
 FLI  C12   C  CH2   0  -0.487   4.8931  -0.4515  -0.2334
 FLI  C13   C  CH1   0   0.076   6.3797  -0.2920   0.0543
 FLI  C14   C  CH2   0  -0.504   7.0394   0.9384  -0.5735
 FLI  C15   C  CH1   0   0.009   6.5749   2.3189  -0.0910
 FLI  C16   C  C     0   0.037   5.2580   2.7443  -0.6998
 FLI  C17   C  C1    0  -0.293   4.1626   2.9481   0.0505
 FLI  C18   C  C1    0  -0.241   2.8455   3.2521  -0.4512
 FLI  C19   C  C1    0  -0.247   1.7542   3.3653   0.3337
 FLI  C1P   C  CH2   0  -0.402  -3.4787  -0.0639  -1.0313
 FLI  C20   C  C1    0  -0.247   0.4310   3.5472  -0.1931
 FLI  C21   C  C1    0  -0.252  -0.6934   3.6186   0.5501
 FLI  C22   C  C1    0  -0.249  -2.0025   3.6867  -0.0365
 FLI  C23   C  C1    0  -0.247  -3.1659   3.6531   0.6426
 FLI  C24   C  C1    0  -0.227  -4.4367   3.5426  -0.0317
 FLI  C25   C  C1    0  -0.221  -5.6145   3.3234   0.5631
 FLI  C26   C  CH2   0  -0.507  -6.8492   2.9707  -0.1988
 FLI  C27   C  CH1   0   0.019  -7.1815   1.4839  -0.0418
 FLI  C28   C  CH3   0  -0.674  -8.3113   1.0343  -0.9442
 FLI  C29   C  CH3   0  -0.751   5.2888   2.9035  -2.1908
 FLI  C2P   C  CH2   0  -0.424  -1.9685  -0.2558  -1.1103
 FLI  O30   O  O2    0  -0.455  -5.9704   0.7717  -0.3577
 FLI  C3P   C  CH2   0  -0.408  -1.3147   0.5169  -2.2476
 FLI  C4P   C  CH2   0  -0.408   0.1934   0.3030  -2.2817
 FLI  C5P   C  CH2   0  -0.421   0.9015   1.0445  -3.4066
 FLI  C6P   C  CH3   0  -0.671   2.3979   0.7666  -3.4334
 FLI  OA3   O  OH1   0  -0.698  -4.0243  -2.8090  -0.6920
 FLI  OA5   O  OH1   0  -0.706  -2.5782  -4.7406   0.5660
 FLI  OA7   O  OH1   0  -0.702   0.0531  -5.2501   0.7765
 FLI  OA9   O  OH1   0  -0.710   2.3719  -4.1105  -0.0343
 FLI  OB1   O  OH1   0  -0.707   4.7174  -2.8731  -0.4791
 FLI  OB3   O  OH1   0  -0.691   7.0350  -1.4587  -0.4449
 FLI  OB5   O  OH1   0  -0.660   6.5895   2.3135   1.3139
 FLI  H2    H  HCH1  0   0.279  -3.6921  -0.0597   1.0916
 FLI  H3    H  HCH1  0   0.208  -4.6800  -2.4334   1.2265
 FLI  H4    H  HCH2  0   0.246  -1.7271  -2.0895   0.6304
 FLI  H4A   H  HCH2  0   0.231  -2.5425  -1.7725   2.1433
 FLI  H5    H  HCH1  0   0.222  -3.2975  -4.0576   2.3309
 FLI  H6    H  HCH2  0   0.244  -1.1078  -3.4104   3.2933
 FLI  H6A   H  HCH2  0   0.250  -1.3472  -5.1131   3.0023
 FLI  H7    H  HCH1  0   0.214   0.8713  -4.5866   2.5550
 FLI  H8    H  HCH2  0   0.230   0.1814  -2.6486   0.3118
 FLI  H8A   H  HCH2  0   0.241   0.5841  -2.1440   1.9478
 FLI  H9    H  HCH1  0   0.198   2.7313  -3.2942   1.8350
 FLI  H10   H  HCH2  0   0.231   2.3713  -1.5146  -0.6204
 FLI  H10A  H  HCH2  0   0.236   2.4976  -0.9281   1.0305
 FLI  H11   H  HCH1  0   0.197   4.6773  -1.8868   1.3416
 FLI  H12   H  HCH2  0   0.225   4.6915  -0.3811  -1.3087
 FLI  H12A  H  HCH2  0   0.259   4.3655   0.3803   0.2325
 FLI  H13   H  HCH1  0   0.216   6.5047  -0.2486   1.1430
 FLI  H14   H  HCH2  0   0.245   8.1135   0.8700  -0.3721
 FLI  H14A  H  HCH2  0   0.244   6.9342   0.8867  -1.6603
 FLI  H15   H  HCH1  0   0.227   7.3250   3.0298  -0.4741
 FLI  H17   H  H     0   0.236   4.2336   2.8074   1.1249
 FLI  H18   H  H     0   0.242   2.7064   3.3422  -1.5245
 FLI  H19   H  H     0   0.243   1.8595   3.2798   1.4124
 FLI  H1P   H  HCH2  0   0.219  -3.9504  -0.4978  -1.9159
 FLI  H1PA  H  HCH2  0   0.242  -3.6734   1.0087  -1.0704
 FLI  H20   H  H     0   0.243   0.3392   3.5893  -1.2762
 FLI  H21   H  H     0   0.245  -0.6236   3.5760   1.6340
 FLI  H22   H  H     0   0.239  -2.0441   3.7080  -1.1234
 FLI  H23   H  H     0   0.244  -3.1589   3.6257   1.7291
 FLI  H24   H  H     0   0.237  -4.4003   3.5544  -1.1192
 FLI  H25   H  H     0   0.243  -5.6718   3.2893   1.6485
 FLI  H26   H  HCH2  0   0.252  -7.7157   3.5357   0.1561
 FLI  H26A  H  HCH2  0   0.243  -6.7191   3.2086  -1.2583
 FLI  H27   H  HCH1  0   0.242  -7.4451   1.2871   1.0002
 FLI  H28   H  HCH3  0   0.232  -8.0714   1.2033  -1.9949
 FLI  H28A  H  HCH3  0   0.245  -8.5347  -0.0230  -0.8027
 FLI  H28B  H  HCH3  0   0.237  -9.2142   1.5994  -0.7102
 FLI  H29   H  HCH3  0   0.251   5.0966   1.9563  -2.7006
 FLI  H29A  H  HCH3  0   0.253   4.5524   3.6189  -2.5516
 FLI  H29B  H  HCH3  0   0.249   6.2682   3.2488  -2.5267
 FLI  H2P   H  HCH2  0   0.206  -1.5096   0.0626  -0.1675
 FLI  H2PA  H  HCH2  0   0.212  -1.7259  -1.3134  -1.2356
 FLI  H3P   H  HCH2  0   0.206  -1.7532   0.2112  -3.2041
 FLI  H3PA  H  HCH2  0   0.208  -1.5290   1.5852  -2.1381
 FLI  H4P   H  HCH2  0   0.212   0.6225   0.6168  -1.3236
 FLI  H4PA  H  HCH2  0   0.204   0.4047  -0.7693  -2.3690
 FLI  H5P   H  HCH2  0   0.211   0.4590   0.7626  -4.3671
 FLI  H5PA  H  HCH2  0   0.210   0.7293   2.1205  -3.2980
 FLI  H6P   H  HCH3  0   0.217   2.5995  -0.2936  -3.5983
 FLI  H6PA  H  HCH3  0   0.225   2.8988   1.3271  -4.2239
 FLI  H6PB  H  HCH3  0   0.222   2.8634   1.0421  -2.4847
 FLI  HOA3  H  HOH1  0   0.447  -3.5934  -3.6681  -0.5556
 FLI  HOA5  H  HOH1  0   0.456  -1.6821  -4.9877   0.2800
 FLI  HOA7  H  HOH1  0   0.461   0.8611  -5.1953   0.2418
 FLI  HOA9  H  HOH1  0   0.461   3.2953  -4.0891  -0.3304
 FLI  HOB1  H  HOH1  0   0.459   5.6815  -2.8227  -0.5561
 FLI  HOB3  H  HOH1  0   0.460   7.9184  -1.5065  -0.0661
 FLI  HOB5  H  HOH1  0   0.455   6.4645   3.2164   1.6239

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
 FLI  C1   O1    double  1.208  0.020  1.208
 FLI  C1   C2    single  1.526  0.020  1.526
 FLI  C1   O30   single  1.323  0.020  1.323
 FLI  C2   C3    single  1.540  0.020  1.540
 FLI  C2   C1P   single  1.536  0.020  1.536
 FLI  C3   C4    single  1.531  0.020  1.531
 FLI  C3   OA3   single  1.410  0.020  1.410
 FLI  C4   C5    single  1.528  0.020  1.528
 FLI  C5   C6    single  1.531  0.020  1.531
 FLI  C5   OA5   single  1.426  0.020  1.426
 FLI  C6   C7    single  1.530  0.020  1.530
 FLI  C7   C8    single  1.531  0.020  1.531
 FLI  C7   OA7   single  1.425  0.020  1.425
 FLI  C8   C9    single  1.523  0.020  1.523
 FLI  C9   C10   single  1.527  0.020  1.527
 FLI  C9   OA9   single  1.421  0.020  1.421
 FLI  C10  C11   single  1.524  0.020  1.524
 FLI  C11  C12   single  1.527  0.020  1.527
 FLI  C11  OB1   single  1.421  0.020  1.421
 FLI  C12  C13   single  1.523  0.020  1.523
 FLI  C13  C14   single  1.531  0.020  1.531
 FLI  C13  OB3   single  1.428  0.020  1.428
 FLI  C14  C15   single  1.534  0.020  1.534
 FLI  C15  C16   single  1.512  0.020  1.512
 FLI  C15  OB5   single  1.405  0.020  1.405
 FLI  C16  C17   double  1.343  0.020  1.343
 FLI  C16  C29   single  1.500  0.020  1.500
 FLI  C17  C18   single  1.442  0.020  1.442
 FLI  C18  C19   double  1.349  0.020  1.349
 FLI  C19  C20   single  1.436  0.020  1.436
 FLI  C1P  C2P   single  1.524  0.020  1.524
 FLI  C20  C21   double  1.350  0.020  1.350
 FLI  C21  C22   single  1.436  0.020  1.436
 FLI  C22  C23   double  1.347  0.020  1.347
 FLI  C23  C24   single  1.443  0.020  1.443
 FLI  C24  C25   double  1.338  0.020  1.338
 FLI  C25  C26   single  1.493  0.020  1.493
 FLI  C26  C27   single  1.532  0.020  1.532
 FLI  C27  C28   single  1.514  0.020  1.514
 FLI  C27  O30   single  1.440  0.020  1.440
 FLI  C2P  C3P   single  1.523  0.020  1.523
 FLI  C3P  C4P   single  1.524  0.020  1.524
 FLI  C4P  C5P   single  1.522  0.020  1.522
 FLI  C5P  C6P   single  1.522  0.020  1.522
 FLI  C2   H2    single  0.970  0.020  1.090
 FLI  C3   H3    single  0.970  0.020  1.090
 FLI  C4   H4    single  0.970  0.020  1.090
 FLI  C4   H4A   single  0.970  0.020  1.090
 FLI  C5   H5    single  0.970  0.020  1.090
 FLI  C6   H6    single  0.970  0.020  1.090
 FLI  C6   H6A   single  0.970  0.020  1.090
 FLI  C7   H7    single  0.970  0.020  1.090
 FLI  C8   H8    single  0.970  0.020  1.090
 FLI  C8   H8A   single  0.970  0.020  1.090
 FLI  C9   H9    single  0.970  0.020  1.090
 FLI  C10  H10   single  0.970  0.020  1.090
 FLI  C10  H10A  single  0.970  0.020  1.090
 FLI  C11  H11   single  0.970  0.020  1.090
 FLI  C12  H12   single  0.970  0.020  1.090
 FLI  C12  H12A  single  0.970  0.020  1.090
 FLI  C13  H13   single  0.970  0.020  1.090
 FLI  C14  H14   single  0.970  0.020  1.090
 FLI  C14  H14A  single  0.970  0.020  1.090
 FLI  C15  H15   single  0.970  0.020  1.090
 FLI  C17  H17   single  0.930  0.020  1.080
 FLI  C18  H18   single  0.930  0.020  1.080
 FLI  C19  H19   single  0.930  0.020  1.080
 FLI  C1P  H1P   single  0.970  0.020  1.090
 FLI  C1P  H1PA  single  0.970  0.020  1.090
 FLI  C20  H20   single  0.930  0.020  1.080
 FLI  C21  H21   single  0.930  0.020  1.080
 FLI  C22  H22   single  0.930  0.020  1.080
 FLI  C23  H23   single  0.930  0.020  1.080
 FLI  C24  H24   single  0.930  0.020  1.080
 FLI  C25  H25   single  0.930  0.020  1.080
 FLI  C26  H26   single  0.970  0.020  1.090
 FLI  C26  H26A  single  0.970  0.020  1.090
 FLI  C27  H27   single  0.970  0.020  1.090
 FLI  C28  H28   single  0.970  0.020  1.090
 FLI  C28  H28A  single  0.970  0.020  1.090
 FLI  C28  H28B  single  0.970  0.020  1.090
 FLI  C29  H29   single  0.970  0.020  1.090
 FLI  C29  H29A  single  0.970  0.020  1.090
 FLI  C29  H29B  single  0.970  0.020  1.090
 FLI  C2P  H2P   single  0.970  0.020  1.090
 FLI  C2P  H2PA  single  0.970  0.020  1.090
 FLI  C3P  H3P   single  0.970  0.020  1.090
 FLI  C3P  H3PA  single  0.970  0.020  1.090
 FLI  C4P  H4P   single  0.970  0.020  1.090
 FLI  C4P  H4PA  single  0.970  0.020  1.090
 FLI  C5P  H5P   single  0.970  0.020  1.090
 FLI  C5P  H5PA  single  0.970  0.020  1.090
 FLI  C6P  H6P   single  0.970  0.020  1.090
 FLI  C6P  H6PA  single  0.970  0.020  1.090
 FLI  C6P  H6PB  single  0.970  0.020  1.090
 FLI  OA3  HOA3  single  0.850  0.020  0.980
 FLI  OA5  HOA5  single  0.850  0.020  0.980
 FLI  OA7  HOA7  single  0.850  0.020  0.980
 FLI  OA9  HOA9  single  0.850  0.020  0.980
 FLI  OB1  HOB1  single  0.850  0.020  0.980
 FLI  OB3  HOB3  single  0.850  0.020  0.980
 FLI  OB5  HOB5  single  0.850  0.020  0.980

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
 FLI  O30   C1   C2    113.12  3.000
 FLI  O30   C1   O1    122.93  3.000
 FLI  C2    C1   O1    123.80  3.000
 FLI  H2    C2   C1P   106.91  3.000
 FLI  H2    C2   C3    106.73  3.000
 FLI  C1P   C2   C3    115.66  3.000
 FLI  H2    C2   C1    102.35  3.000
 FLI  C1P   C2   C1    113.65  3.000
 FLI  C3    C2   C1    110.35  3.000
 FLI  H3    C3   OA3   109.83  3.000
 FLI  H3    C3   C4    105.20  3.000
 FLI  OA3   C3   C4    112.93  3.000
 FLI  H3    C3   C2    107.16  3.000
 FLI  OA3   C3   C2    108.24  3.000
 FLI  C4    C3   C2    113.28  3.000
 FLI  H4A   C4   H4    106.50  3.000
 FLI  H4A   C4   C5    107.75  3.000
 FLI  H4    C4   C5    110.93  3.000
 FLI  H4A   C4   C3    107.82  3.000
 FLI  H4    C4   C3    111.06  3.000
 FLI  C5    C4   C3    112.48  3.000
 FLI  H5    C5   OA5   105.94  3.000
 FLI  H5    C5   C6    106.09  3.000
 FLI  OA5   C5   C6    111.80  3.000
 FLI  H5    C5   C4    106.41  3.000
 FLI  OA5   C5   C4    111.62  3.000
 FLI  C6    C5   C4    114.29  3.000
 FLI  H6A   C6   H6    105.75  3.000
 FLI  H6A   C6   C7    106.78  3.000
 FLI  H6    C6   C7    108.37  3.000
 FLI  H6A   C6   C5    107.69  3.000
 FLI  H6    C6   C5    108.54  3.000
 FLI  C7    C6   C5    118.95  3.000
 FLI  H7    C7   OA7   109.16  3.000
 FLI  H7    C7   C8    106.56  3.000
 FLI  OA7   C7   C8    111.38  3.000
 FLI  H7    C7   C6    105.17  3.000
 FLI  OA7   C7   C6    107.80  3.000
 FLI  C8    C7   C6    116.43  3.000
 FLI  H8A   C8   H8    107.09  3.000
 FLI  H8A   C8   C9    108.40  3.000
 FLI  H8    C8   C9    109.16  3.000
 FLI  H8A   C8   C7    109.14  3.000
 FLI  H8    C8   C7    110.76  3.000
 FLI  C9    C8   C7    112.13  3.000
 FLI  H9    C9   OA9   109.70  3.000
 FLI  H9    C9   C10   107.75  3.000
 FLI  OA9   C9   C10   111.56  3.000
 FLI  H9    C9   C8    107.40  3.000
 FLI  OA9   C9   C8    107.53  3.000
 FLI  C10   C9   C8    112.80  3.000
 FLI  H10A  C10  H10   106.72  3.000
 FLI  H10A  C10  C11   107.60  3.000
 FLI  H10   C10  C11   110.75  3.000
 FLI  H10A  C10  C9    108.75  3.000
 FLI  H10   C10  C9    110.02  3.000
 FLI  C11   C10  C9    112.77  3.000
 FLI  H11   C11  OB1   109.66  3.000
 FLI  H11   C11  C12   107.97  3.000
 FLI  OB1   C11  C12   111.66  3.000
 FLI  H11   C11  C10   106.98  3.000
 FLI  OB1   C11  C10   108.09  3.000
 FLI  C12   C11  C10   112.36  3.000
 FLI  H12A  C12  H12   106.34  3.000
 FLI  H12A  C12  C13   108.18  3.000
 FLI  H12   C12  C13   110.98  3.000
 FLI  H12A  C12  C11   108.64  3.000
 FLI  H12   C12  C11   109.45  3.000
 FLI  C13   C12  C11   112.99  3.000
 FLI  H13   C13  OB3   109.08  3.000
 FLI  H13   C13  C14   109.04  3.000
 FLI  OB3   C13  C14   108.39  3.000
 FLI  H13   C13  C12   107.64  3.000
 FLI  OB3   C13  C12   107.24  3.000
 FLI  C14   C13  C12   115.31  3.000
 FLI  H14A  C14  H14   105.92  3.000
 FLI  H14A  C14  C15   109.03  3.000
 FLI  H14   C14  C15   107.17  3.000
 FLI  H14A  C14  C13   109.16  3.000
 FLI  H14   C14  C13   107.29  3.000
 FLI  C15   C14  C13   117.63  3.000
 FLI  H15   C15  OB5   110.06  3.000
 FLI  H15   C15  C16   105.74  3.000
 FLI  OB5   C15  C16   114.38  3.000
 FLI  H15   C15  C14   105.37  3.000
 FLI  OB5   C15  C14   107.93  3.000
 FLI  C16   C15  C14   112.97  3.000
 FLI  C29   C16  C17   123.77  3.000
 FLI  C29   C16  C15   114.35  3.000
 FLI  C17   C16  C15   121.87  3.000
 FLI  H17   C17  C18   115.55  3.000
 FLI  H17   C17  C16   118.66  3.000
 FLI  C18   C17  C16   125.63  3.000
 FLI  H18   C18  C19   117.67  3.000
 FLI  H18   C18  C17   118.58  3.000
 FLI  C19   C18  C17   123.66  3.000
 FLI  H19   C19  C20   117.60  3.000
 FLI  H19   C19  C18   119.49  3.000
 FLI  C20   C19  C18   122.87  3.000
 FLI  H1PA  C1P  H1P   106.52  3.000
 FLI  H1PA  C1P  C2P   107.38  3.000
 FLI  H1P   C1P  C2P   109.62  3.000
 FLI  H1PA  C1P  C2    107.75  3.000
 FLI  H1P   C1P  C2    110.41  3.000
 FLI  C2P   C1P  C2    114.77  3.000
 FLI  H20   C20  C21   118.42  3.000
 FLI  H20   C20  C19   116.62  3.000
 FLI  C21   C20  C19   124.92  3.000
 FLI  H21   C21  C22   117.89  3.000
 FLI  H21   C21  C20   119.57  3.000
 FLI  C22   C21  C20   122.48  3.000
 FLI  H22   C22  C23   118.10  3.000
 FLI  H22   C22  C21   116.35  3.000
 FLI  C23   C22  C21   125.44  3.000
 FLI  H23   C23  C24   118.10  3.000
 FLI  H23   C23  C22   119.93  3.000
 FLI  C24   C23  C22   121.78  3.000
 FLI  H24   C24  C25   118.40  3.000
 FLI  H24   C24  C23   115.90  3.000
 FLI  C25   C24  C23   125.47  3.000
 FLI  H25   C25  C26   117.28  3.000
 FLI  H25   C25  C24   119.69  3.000
 FLI  C26   C25  C24   122.68  3.000
 FLI  H26A  C26  H26   107.23  3.000
 FLI  H26A  C26  C27   109.65  3.000
 FLI  H26   C26  C27   107.24  3.000
 FLI  H26A  C26  C25   110.16  3.000
 FLI  H26   C26  C25   111.57  3.000
 FLI  C27   C26  C25   110.88  3.000
 FLI  H27   C27  O30   108.84  3.000
 FLI  H27   C27  C28   109.56  3.000
 FLI  O30   C27  C28   110.48  3.000
 FLI  H27   C27  C26   108.96  3.000
 FLI  O30   C27  C26   105.97  3.000
 FLI  C28   C27  C26   112.90  3.000
 FLI  H28B  C28  H28A  107.77  3.000
 FLI  H28B  C28  H28   107.96  3.000
 FLI  H28A  C28  H28   108.69  3.000
 FLI  H28B  C28  C27   109.63  3.000
 FLI  H28A  C28  C27   111.32  3.000
 FLI  H28   C28  C27   111.34  3.000
 FLI  H29B  C29  H29A  107.29  3.000
 FLI  H29B  C29  H29   106.77  3.000
 FLI  H29A  C29  H29   107.23  3.000
 FLI  H29B  C29  C16   110.97  3.000
 FLI  H29A  C29  C16   112.67  3.000
 FLI  H29   C29  C16   111.61  3.000
 FLI  H2PA  C2P  H2P   106.68  3.000
 FLI  H2PA  C2P  C3P   108.08  3.000
 FLI  H2P   C2P  C3P   108.38  3.000
 FLI  H2PA  C2P  C1P   110.36  3.000
 FLI  H2P   C2P  C1P   109.50  3.000
 FLI  C3P   C2P  C1P   113.59  3.000
 FLI  C27   O30  C1    119.80  3.000
 FLI  H3PA  C3P  H3P   106.33  3.000
 FLI  H3PA  C3P  C4P   109.45  3.000
 FLI  H3P   C3P  C4P   109.72  3.000
 FLI  H3PA  C3P  C2P   109.65  3.000
 FLI  H3P   C3P  C2P   109.79  3.000
 FLI  C4P   C3P  C2P   111.75  3.000
 FLI  H4PA  C4P  H4P   105.92  3.000
 FLI  H4PA  C4P  C5P   109.15  3.000
 FLI  H4P   C4P  C5P   108.94  3.000
 FLI  H4PA  C4P  C3P   109.26  3.000
 FLI  H4P   C4P  C3P   109.13  3.000
 FLI  C5P   C4P  C3P   114.12  3.000
 FLI  H5PA  C5P  H5P   106.06  3.000
 FLI  H5PA  C5P  C6P   109.61  3.000
 FLI  H5P   C5P  C6P   109.57  3.000
 FLI  H5PA  C5P  C4P   109.41  3.000
 FLI  H5P   C5P  C4P   109.57  3.000
 FLI  C6P   C5P  C4P   112.42  3.000
 FLI  H6PB  C6P  H6PA  107.71  3.000
 FLI  H6PB  C6P  H6P   107.30  3.000
 FLI  H6PA  C6P  H6P   107.74  3.000
 FLI  H6PB  C6P  C5P   110.96  3.000
 FLI  H6PA  C6P  C5P   111.74  3.000
 FLI  H6P   C6P  C5P   111.19  3.000
 FLI  HOA3  OA3  C3    106.18  3.000
 FLI  HOA5  OA5  C5    107.45  3.000
 FLI  HOA7  OA7  C7    106.67  3.000
 FLI  HOA9  OA9  C9    107.02  3.000
 FLI  HOB1  OB1  C11   106.46  3.000
 FLI  HOB3  OB3  C13   108.92  3.000
 FLI  HOB5  OB5  C15   108.48  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
 FLI  Var_01  C18  C17  C16  C15  -174.89   0.0  0
 FLI  Var_02  C20  C19  C18  C17  -174.14   0.0  0
 FLI  Var_03  C22  C21  C20  C19  -174.53   0.0  0
 FLI  Var_04  C24  C23  C22  C21  -171.36   0.0  0
 FLI  Var_05  C26  C25  C24  C23  -168.43   0.0  0
 FLI  Var_06  C19  C18  C17  C16   175.60  30.0  1
 FLI  Var_07  C21  C20  C19  C18   177.57  30.0  1
 FLI  Var_08  C23  C22  C21  C20   174.45  30.0  1
 FLI  Var_09  C25  C24  C23  C22   170.50  30.0  1
 FLI  Var_10  C27  C26  C25  C24   104.98  30.0  1
 FLI  Var_11  H19  C19  C18  C17     3.48   0.0  0
 FLI  Var_12  H20  C20  C21  C22     2.87   0.0  0
 FLI  Var_13  H22  C22  C23  C24     4.80   0.0  0
 FLI  Var_14  H24  C24  C25  C26     5.81   0.0  0
 FLI  Var_15  H29  C29  C16  C15    86.30  30.0  3
 FLI  Var_16  C3P  C2P  C1P  C2   -169.18  30.0  3
 FLI  Var_17  C4P  C3P  C2P  C1P   179.60  30.0  3
 FLI  Var_18  C5P  C4P  C3P  C2P   179.58  30.0  3
 FLI  Var_19  C6P  C5P  C4P  C3P  -178.06  30.0  3
 FLI  Var_20  H6P  C6P  C5P  C4P    61.33  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
 FLI  chir_01  C2   C1   C3   C1P  negativ
 FLI  chir_02  C3   OA3  C2   C4   positiv
 FLI  chir_03  C5   OA5  C4   C6   positiv
 FLI  chir_04  C7   OA7  C6   C8   positiv
 FLI  chir_05  C9   OA9  C8   C10  positiv
 FLI  chir_06  C11  OB1  C10  C12  positiv
 FLI  chir_07  C13  OB3  C12  C14  positiv
 FLI  chir_08  C15  OB5  C16  C14  positiv
 FLI  chir_09  C27  C26  C28  O30  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
 FLI  plan-1  C1   0.020
 FLI  plan-1  O1   0.020
 FLI  plan-1  C2   0.020
 FLI  plan-1  O30  0.020
 FLI  plan-2  C15  0.020
 FLI  plan-2  C16  0.020
 FLI  plan-2  C17  0.020
 FLI  plan-2  C18  0.020
 FLI  plan-2  C29  0.020
 FLI  plan-2  H17  0.020
 FLI  plan-3  C17  0.020
 FLI  plan-3  C18  0.020
 FLI  plan-3  C19  0.020
 FLI  plan-3  C20  0.020
 FLI  plan-3  H18  0.020
 FLI  plan-3  H19  0.020
 FLI  plan-4  C19  0.020
 FLI  plan-4  C20  0.020
 FLI  plan-4  C21  0.020
 FLI  plan-4  C22  0.020
 FLI  plan-4  H20  0.020
 FLI  plan-4  H21  0.020
 FLI  plan-5  C21  0.020
 FLI  plan-5  C22  0.020
 FLI  plan-5  C23  0.020
 FLI  plan-5  C24  0.020
 FLI  plan-5  H22  0.020
 FLI  plan-5  H23  0.020
 FLI  plan-6  C23  0.020
 FLI  plan-6  C24  0.020
 FLI  plan-6  C25  0.020
 FLI  plan-6  C26  0.020
 FLI  plan-6  H24  0.020
 FLI  plan-6  H25  0.020

