# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 06:11:57 2020
#   Inital geometry file: a 246 line input string
#   Ligand name: 8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc2ccc(F)cc2
#
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
 C8F  C8F  8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide  ligand  115  49  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C8F
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
 C8F  F     F  F     0  -0.320  -11.8328   8.3269   0.5346
 C8F  CL    C  CR6   0   0.503  -10.9477   7.4543   0.0191
 C8F  CK1   C  CR16  0  -0.395   -9.6585   7.8790  -0.2349
 C8F  CJ1   C  CR16  0  -0.296   -8.7556   6.9711  -0.7716
 C8F  CK2   C  CR16  0  -0.395  -11.3569   6.1622  -0.2454
 C8F  CJ2   C  CR16  0  -0.296  -10.4360   5.2723  -0.7820
 C8F  CI    C  CR6   0   0.127   -9.1254   5.6580  -1.0550
 C8F  C32   C  CH2   0  -0.504   -8.1239   4.6713  -1.5859
 C8F  C31   C  CH2   0  -0.411   -7.3834   3.9392  -0.4665
 C8F  C30   C  CH2   0  -0.418   -6.3600   2.9409  -0.9926
 C8F  C29   C  CH2   0  -0.413   -5.6145   2.2127   0.1170
 C8F  C28   C  CH2   0  -0.416   -4.5744   1.2274  -0.4017
 C8F  C27   C  CH2   0  -0.411   -3.8294   0.5140   0.7181
 C8F  C26   C  CH2   0  -0.589   -2.7584  -0.4246   0.1891
 C8F  C25   C  C     0   0.587   -1.9811  -1.1395   1.2737
 C8F  O25   O  O     0  -0.507   -2.0403  -0.8170   2.4520
 C8F  N     N  NH1   0  -0.634   -1.2035  -2.1422   0.8287
 C8F  C17   C  CH1   0  -0.179   -0.3350  -2.9366   1.6654
 C8F  C18   C  CH2   0  -0.127   -0.9821  -4.2897   1.9257
 C8F  O18   O  O2    0  -0.495   -1.1296  -4.9731   0.6970
 C8F  C19   C  CH1   0   0.253   -2.1390  -5.9274   0.6828
 C8F  C20   C  CH1   0  -0.017   -1.9892  -6.7840  -0.5777
 C8F  O20   O  OH1   0  -0.669   -0.6975  -7.3224  -0.7138
 C8F  C21   C  CH1   0   0.006   -2.2910  -5.9524  -1.8180
 C8F  O21   O  OH1   0  -0.678   -2.2857  -6.7367  -2.9874
 C8F  C22   C  CH1   0  -0.004   -3.6728  -5.3135  -1.6919
 C8F  O22   O  OH1   0  -0.673   -4.6987  -6.2757  -1.6994
 C8F  C23   C  CH1   0  -0.010   -3.7340  -4.5313  -0.3886
 C8F  C24   C  CH2   0  -0.161   -5.0879  -3.9036  -0.1387
 C8F  O24   O  OH1   0  -0.657   -4.9700  -3.0076   0.9423
 C8F  O19   O  O2    0  -0.499   -3.4184  -5.3553   0.7225
 C8F  C16   C  CH1   0   0.036    1.0767  -3.0306   1.0444
 C8F  O16   O  OH1   0  -0.659    1.7943  -4.1219   1.5703
 C8F  C15   C  CH1   0   0.013    1.8945  -1.7357   1.2273
 C8F  O15   O  OH1   0  -0.655    1.1816  -0.5812   0.8453
 C8F  C14   C  CH2   0  -0.451    3.2497  -1.8175   0.5273
 C8F  C13   C  CH2   0  -0.410    4.1091  -0.5773   0.7396
 C8F  C12   C  CH2   0  -0.413    5.5124  -0.7176   0.1618
 C8F  C11   C  CH2   0  -0.412    6.3598   0.5310   0.3703
 C8F  C10   C  CH2   0  -0.412    7.7918   0.3931  -0.1310
 C8F  C9    C  CH2   0  -0.411    8.6215   1.6499   0.0992
 C8F  C8    C  CH2   0  -0.412   10.0742   1.5150  -0.3392
 C8F  C7    C  CH2   0  -0.412   10.8906   2.7759  -0.0850
 C8F  C6    C  CH2   0  -0.412   12.3558   2.6442  -0.4800
 C8F  C5    C  CH2   0  -0.411   13.1637   3.9066  -0.2071
 C8F  C4    C  CH2   0  -0.412   14.6360   3.7768  -0.5756
 C8F  C3    C  CH2   0  -0.406   15.4394   5.0393  -0.2905
 C8F  C2    C  CH2   0  -0.419   16.9154   4.9109  -0.6455
 C8F  C1    C  CH3   0  -0.662   17.7069   6.1779  -0.3529
 C8F  HK1   H  HCR6  0   0.276   -9.3639   8.8984  -0.0218
 C8F  HJ1   H  HCR6  0   0.256   -7.7425   7.2977  -0.9750
 C8F  HK2   H  HCR6  0   0.276  -12.3743   5.8553  -0.0402
 C8F  HJ2   H  HCR6  0   0.256  -10.7503   4.2571  -0.9936
 C8F  H32   H  HCH2  0   0.238   -8.6272   3.9386  -2.2227
 C8F  H32A  H  HCH2  0   0.238   -7.3968   5.1859  -2.2201
 C8F  H31   H  HCH2  0   0.220   -6.8835   4.6725   0.1749
 C8F  H31A  H  HCH2  0   0.220   -8.1100   3.4215   0.1684
 C8F  H30   H  HCH2  0   0.211   -6.8627   2.2103  -1.6356
 C8F  H30A  H  HCH2  0   0.211   -5.6398   3.4633  -1.6319
 C8F  H29   H  HCH2  0   0.209   -5.1225   2.9463   0.7650
 C8F  H29A  H  HCH2  0   0.209   -6.3337   1.6829   0.7512
 C8F  H28   H  HCH2  0   0.209   -5.0620   0.4890  -1.0476
 C8F  H28A  H  HCH2  0   0.209   -3.8571   1.7592  -1.0367
 C8F  H27   H  HCH2  0   0.217   -3.3754   1.2558   1.3798
 C8F  H27A  H  HCH2  0   0.218   -4.5422  -0.0489   1.3264
 C8F  H26   H  HCH2  0   0.254   -3.2096  -1.1661  -0.4761
 C8F  H26A  H  HCH2  0   0.259   -2.0419   0.1328  -0.4248
 C8F  HN    H  HNH1  0   0.392   -1.2289  -2.3646  -0.1535
 C8F  H17   H  HCH1  0   0.260   -0.2599  -2.4357   2.6347
 C8F  H18   H  HCH2  0   0.215   -0.3905  -4.8857   2.6289
 C8F  H18A  H  HCH2  0   0.228   -1.9554  -4.1006   2.3900
 C8F  H19   H  HCH1  0   0.228   -2.0855  -6.5649   1.5765
 C8F  H20   H  HCH1  0   0.229   -2.7396  -7.5819  -0.5082
 C8F  HO20  H  HOH1  0   0.459   -0.6248  -8.0980  -0.1502
 C8F  H21   H  HCH1  0   0.216   -1.5520  -5.1411  -1.8920
 C8F  HO21  H  HOH1  0   0.453   -1.4794  -7.2639  -2.9943
 C8F  H22   H  HCH1  0   0.232   -3.7969  -4.5955  -2.5169
 C8F  HO22  H  HOH1  0   0.451   -4.5805  -6.8321  -2.4768
 C8F  H23   H  HCH1  0   0.222   -3.0090  -3.7128  -0.4748
 C8F  H24   H  HCH2  0   0.202   -5.3952  -3.3894  -1.0583
 C8F  H24A  H  HCH2  0   0.205   -5.8343  -4.6825   0.0590
 C8F  HO24  H  HOH1  0   0.454   -5.8018  -2.5338   1.0268
 C8F  H16   H  HCH1  0   0.227    0.9747  -3.2386  -0.0281
 C8F  HO16  H  HOH1  0   0.446    2.0042  -3.9388   2.4930
 C8F  H15   H  HCH1  0   0.220    2.0683  -1.6139   2.3057
 C8F  HO15  H  HOH1  0   0.439    1.0241  -0.6184  -0.1042
 C8F  H14   H  HCH2  0   0.225    3.7871  -2.6943   0.8954
 C8F  H14A  H  HCH2  0   0.216    3.0943  -1.9844  -0.5462
 C8F  H13   H  HCH2  0   0.212    3.6221   0.2954   0.2964
 C8F  H13A  H  HCH2  0   0.207    4.1857  -0.3700   1.8132
 C8F  H12   H  HCH2  0   0.206    6.0115  -1.5769   0.6234
 C8F  H12A  H  HCH2  0   0.208    5.4495  -0.9434  -0.9083
 C8F  H11   H  HCH2  0   0.207    5.8803   1.3815  -0.1269
 C8F  H11A  H  HCH2  0   0.206    6.3768   0.7786   1.4377
 C8F  H10   H  HCH2  0   0.206    8.2711  -0.4549   0.3709
 C8F  H10A  H  HCH2  0   0.207    7.7861   0.1483  -1.1989
 C8F  H9    H  HCH2  0   0.207    8.1590   2.4919  -0.4279
 C8F  H9A   H  HCH2  0   0.205    8.5907   1.9094   1.1635
 C8F  H8    H  HCH2  0   0.206   10.5350   0.6721   0.1880
 C8F  H8A   H  HCH2  0   0.206   10.1142   1.2627  -1.4047
 C8F  H7    H  HCH2  0   0.206   10.4414   3.6151  -0.6280
 C8F  H7A   H  HCH2  0   0.205   10.8263   3.0374   0.9773
 C8F  H6    H  HCH2  0   0.206   12.8032   1.8030   0.0614
 C8F  H6A   H  HCH2  0   0.206   12.4263   2.3895  -1.5435
 C8F  H5    H  HCH2  0   0.206   12.7236   4.7457  -0.7576
 C8F  H5A   H  HCH2  0   0.206   13.0788   4.1665   0.8541
 C8F  H4    H  HCH2  0   0.206   15.0746   2.9359  -0.0266
 C8F  H4A   H  HCH2  0   0.206   14.7244   3.5218  -1.6376
 C8F  H3    H  HCH2  0   0.206   15.0051   5.8798  -0.8437
 C8F  H3A   H  HCH2  0   0.205   15.3444   5.2972   0.7704
 C8F  H2    H  HCH2  0   0.210   17.3479   4.0713  -0.0923
 C8F  H2A   H  HCH2  0   0.210   17.0115   4.6551  -1.7054
 C8F  H1    H  HCH3  0   0.225   18.7577   6.0676  -0.6235
 C8F  H1A   H  HCH3  0   0.215   17.3095   7.0283  -0.9106
 C8F  H1B   H  HCH3  0   0.215   17.6640   6.4335   0.7077

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
 C8F  F    CL    single    1.346  0.020  1.346
 C8F  CL   CK1   aromatic  1.381  0.020  1.381
 C8F  CL   CK2   aromatic  1.381  0.020  1.381
 C8F  CK1  CJ1   aromatic  1.388  0.020  1.388
 C8F  CJ1  CI    aromatic  1.393  0.020  1.393
 C8F  CK2  CJ2   aromatic  1.388  0.020  1.388
 C8F  CJ2  CI    aromatic  1.393  0.020  1.393
 C8F  CI   C32   single    1.503  0.020  1.503
 C8F  C32  C31   single    1.529  0.020  1.529
 C8F  C31  C30   single    1.523  0.020  1.523
 C8F  C30  C29   single    1.522  0.020  1.522
 C8F  C29  C28   single    1.524  0.020  1.524
 C8F  C28  C27   single    1.522  0.020  1.522
 C8F  C27  C26   single    1.519  0.020  1.519
 C8F  C26  C25   single    1.514  0.020  1.514
 C8F  C25  O25   double    1.223  0.020  1.223
 C8F  C25  N     single    1.345  0.020  1.345
 C8F  N    C17   single    1.444  0.020  1.444
 C8F  C17  C18   single    1.522  0.020  1.522
 C8F  C17  C16   single    1.545  0.020  1.545
 C8F  C18  O18   single    1.414  0.020  1.414
 C8F  O18  C19   single    1.389  0.020  1.389
 C8F  C19  C20   single    1.531  0.020  1.531
 C8F  C19  O19   single    1.402  0.020  1.402
 C8F  C20  O20   single    1.406  0.020  1.406
 C8F  C20  C21   single    1.523  0.020  1.523
 C8F  C21  O21   single    1.408  0.020  1.408
 C8F  C21  C22   single    1.528  0.020  1.528
 C8F  C22  O22   single    1.407  0.020  1.407
 C8F  C22  C23   single    1.521  0.020  1.521
 C8F  C23  C24   single    1.513  0.020  1.513
 C8F  C23  O19   single    1.419  0.020  1.419
 C8F  C24  O24   single    1.409  0.020  1.409
 C8F  C16  O16   single    1.408  0.020  1.408
 C8F  C16  C15   single    1.542  0.020  1.542
 C8F  C15  O15   single    1.410  0.020  1.410
 C8F  C15  C14   single    1.528  0.020  1.528
 C8F  C14  C13   single    1.524  0.020  1.524
 C8F  C13  C12   single    1.524  0.020  1.524
 C8F  C12  C11   single    1.523  0.020  1.523
 C8F  C11  C10   single    1.524  0.020  1.524
 C8F  C10  C9    single    1.524  0.020  1.524
 C8F  C9   C8    single    1.523  0.020  1.523
 C8F  C8   C7    single    1.524  0.020  1.524
 C8F  C7   C6    single    1.523  0.020  1.523
 C8F  C6   C5    single    1.523  0.020  1.523
 C8F  C5   C4    single    1.523  0.020  1.523
 C8F  C4   C3    single    1.523  0.020  1.523
 C8F  C3   C2    single    1.524  0.020  1.524
 C8F  C2   C1    single    1.522  0.020  1.522
 C8F  CK1  HK1   single    0.930  0.020  1.080
 C8F  CJ1  HJ1   single    0.930  0.020  1.080
 C8F  CK2  HK2   single    0.930  0.020  1.080
 C8F  CJ2  HJ2   single    0.930  0.020  1.080
 C8F  C32  H32   single    0.970  0.020  1.090
 C8F  C32  H32A  single    0.970  0.020  1.090
 C8F  C31  H31   single    0.970  0.020  1.090
 C8F  C31  H31A  single    0.970  0.020  1.090
 C8F  C30  H30   single    0.970  0.020  1.090
 C8F  C30  H30A  single    0.970  0.020  1.090
 C8F  C29  H29   single    0.970  0.020  1.090
 C8F  C29  H29A  single    0.970  0.020  1.090
 C8F  C28  H28   single    0.970  0.020  1.090
 C8F  C28  H28A  single    0.970  0.020  1.090
 C8F  C27  H27   single    0.970  0.020  1.090
 C8F  C27  H27A  single    0.970  0.020  1.090
 C8F  C26  H26   single    0.970  0.020  1.090
 C8F  C26  H26A  single    0.970  0.020  1.090
 C8F  N    HN    single    0.860  0.020  1.020
 C8F  C17  H17   single    0.970  0.020  1.090
 C8F  C18  H18   single    0.970  0.020  1.090
 C8F  C18  H18A  single    0.970  0.020  1.090
 C8F  C19  H19   single    0.970  0.020  1.090
 C8F  C20  H20   single    0.970  0.020  1.090
 C8F  O20  HO20  single    0.850  0.020  0.980
 C8F  C21  H21   single    0.970  0.020  1.090
 C8F  O21  HO21  single    0.850  0.020  0.980
 C8F  C22  H22   single    0.970  0.020  1.090
 C8F  O22  HO22  single    0.850  0.020  0.980
 C8F  C23  H23   single    0.970  0.020  1.090
 C8F  C24  H24   single    0.970  0.020  1.090
 C8F  C24  H24A  single    0.970  0.020  1.090
 C8F  O24  HO24  single    0.850  0.020  0.980
 C8F  C16  H16   single    0.970  0.020  1.090
 C8F  O16  HO16  single    0.850  0.020  0.980
 C8F  C15  H15   single    0.970  0.020  1.090
 C8F  O15  HO15  single    0.850  0.020  0.980
 C8F  C14  H14   single    0.970  0.020  1.090
 C8F  C14  H14A  single    0.970  0.020  1.090
 C8F  C13  H13   single    0.970  0.020  1.090
 C8F  C13  H13A  single    0.970  0.020  1.090
 C8F  C12  H12   single    0.970  0.020  1.090
 C8F  C12  H12A  single    0.970  0.020  1.090
 C8F  C11  H11   single    0.970  0.020  1.090
 C8F  C11  H11A  single    0.970  0.020  1.090
 C8F  C10  H10   single    0.970  0.020  1.090
 C8F  C10  H10A  single    0.970  0.020  1.090
 C8F  C9   H9    single    0.970  0.020  1.090
 C8F  C9   H9A   single    0.970  0.020  1.090
 C8F  C8   H8    single    0.970  0.020  1.090
 C8F  C8   H8A   single    0.970  0.020  1.090
 C8F  C7   H7    single    0.970  0.020  1.090
 C8F  C7   H7A   single    0.970  0.020  1.090
 C8F  C6   H6    single    0.970  0.020  1.090
 C8F  C6   H6A   single    0.970  0.020  1.090
 C8F  C5   H5    single    0.970  0.020  1.090
 C8F  C5   H5A   single    0.970  0.020  1.090
 C8F  C4   H4    single    0.970  0.020  1.090
 C8F  C4   H4A   single    0.970  0.020  1.090
 C8F  C3   H3    single    0.970  0.020  1.090
 C8F  C3   H3A   single    0.970  0.020  1.090
 C8F  C2   H2    single    0.970  0.020  1.090
 C8F  C2   H2A   single    0.970  0.020  1.090
 C8F  C1   H1    single    0.970  0.020  1.090
 C8F  C1   H1A   single    0.970  0.020  1.090
 C8F  C1   H1B   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
 C8F  CK2   CL   CK1  121.95  3.000
 C8F  CK2   CL   F    119.03  3.000
 C8F  CK1   CL   F    119.02  3.000
 C8F  HK1   CK1  CJ1  121.01  3.000
 C8F  HK1   CK1  CL   120.50  3.000
 C8F  CJ1   CK1  CL   118.50  3.000
 C8F  HJ1   CJ1  CI   119.60  3.000
 C8F  HJ1   CJ1  CK1  118.91  3.000
 C8F  CI    CJ1  CK1  121.49  3.000
 C8F  HK2   CK2  CJ2  121.00  3.000
 C8F  HK2   CK2  CL   120.50  3.000
 C8F  CJ2   CK2  CL   118.50  3.000
 C8F  HJ2   CJ2  CI   119.60  3.000
 C8F  HJ2   CJ2  CK2  118.92  3.000
 C8F  CI    CJ2  CK2  121.48  3.000
 C8F  C32   CI   CJ2  120.95  3.000
 C8F  C32   CI   CJ1  120.91  3.000
 C8F  CJ2   CI   CJ1  118.08  3.000
 C8F  H32A  C32  H32  106.48  3.000
 C8F  H32A  C32  C31  109.14  3.000
 C8F  H32   C32  C31  109.18  3.000
 C8F  H32A  C32  CI   109.81  3.000
 C8F  H32   C32  CI   109.82  3.000
 C8F  C31   C32  CI   112.24  3.000
 C8F  H31A  C31  H31  106.25  3.000
 C8F  H31A  C31  C30  109.64  3.000
 C8F  H31   C31  C30  109.54  3.000
 C8F  H31A  C31  C32  109.24  3.000
 C8F  H31   C31  C32  109.23  3.000
 C8F  C30   C31  C32  112.73  3.000
 C8F  H30A  C30  H30  106.09  3.000
 C8F  H30A  C30  C29  109.36  3.000
 C8F  H30   C30  C29  109.48  3.000
 C8F  H30A  C30  C31  109.31  3.000
 C8F  H30   C30  C31  109.36  3.000
 C8F  C29   C30  C31  113.01  3.000
 C8F  H29A  C29  H29  106.03  3.000
 C8F  H29A  C29  C28  109.42  3.000
 C8F  H29   C29  C28  109.14  3.000
 C8F  H29A  C29  C30  109.38  3.000
 C8F  H29   C29  C30  109.31  3.000
 C8F  C28   C29  C30  113.30  3.000
 C8F  H28A  C28  H28  106.07  3.000
 C8F  H28A  C28  C27  109.47  3.000
 C8F  H28   C28  C27  109.61  3.000
 C8F  H28A  C28  C29  109.29  3.000
 C8F  H28   C28  C29  109.43  3.000
 C8F  C27   C28  C29  112.74  3.000
 C8F  H27A  C27  H27  106.47  3.000
 C8F  H27A  C27  C26  109.59  3.000
 C8F  H27   C27  C26  109.71  3.000
 C8F  H27A  C27  C28  109.36  3.000
 C8F  H27   C27  C28  109.31  3.000
 C8F  C26   C27  C28  112.23  3.000
 C8F  H26A  C26  H26  105.90  3.000
 C8F  H26A  C26  C25  107.81  3.000
 C8F  H26   C26  C25  109.11  3.000
 C8F  H26A  C26  C27  109.99  3.000
 C8F  H26   C26  C27  109.87  3.000
 C8F  C25   C26  C27  113.84  3.000
 C8F  N     C25  O25  122.92  3.000
 C8F  N     C25  C26  114.33  3.000
 C8F  O25   C25  C26  122.75  3.000
 C8F  HN    N    C17  117.30  3.000
 C8F  HN    N    C25  118.21  3.000
 C8F  C17   N    C25  124.49  3.000
 C8F  H17   C17  C16  108.74  3.000
 C8F  H17   C17  C18  106.55  3.000
 C8F  C16   C17  C18  113.77  3.000
 C8F  H17   C17  N    107.63  3.000
 C8F  C16   C17  N    110.49  3.000
 C8F  C18   C17  N    109.41  3.000
 C8F  H18A  C18  H18  107.57  3.000
 C8F  H18A  C18  O18  111.06  3.000
 C8F  H18   C18  O18  110.57  3.000
 C8F  H18A  C18  C17  107.27  3.000
 C8F  H18   C18  C17  111.34  3.000
 C8F  O18   C18  C17  108.99  3.000
 C8F  C19   O18  C18  114.63  3.000
 C8F  H19   C19  O19  104.96  3.000
 C8F  H19   C19  C20  109.88  3.000
 C8F  O19   C19  C20  109.93  3.000
 C8F  H19   C19  O18  110.78  3.000
 C8F  O19   C19  O18  112.48  3.000
 C8F  C20   C19  O18  108.76  3.000
 C8F  H20   C20  C21  108.24  3.000
 C8F  H20   C20  O20  110.84  3.000
 C8F  C21   C20  O20  108.19  3.000
 C8F  H20   C20  C19  106.72  3.000
 C8F  C21   C20  C19  110.21  3.000
 C8F  O20   C20  C19  112.57  3.000
 C8F  HO20  O20  C20  108.76  3.000
 C8F  H21   C21  C22  107.74  3.000
 C8F  H21   C21  O21  110.64  3.000
 C8F  C22   C21  O21  107.75  3.000
 C8F  H21   C21  C20  108.93  3.000
 C8F  C22   C21  C20  109.90  3.000
 C8F  O21   C21  C20  111.80  3.000
 C8F  HO21  O21  C21  108.29  3.000
 C8F  H22   C22  C23  107.59  3.000
 C8F  H22   C22  O22  111.10  3.000
 C8F  C23   C22  O22  109.08  3.000
 C8F  H22   C22  C21  108.24  3.000
 C8F  C23   C22  C21  108.79  3.000
 C8F  O22   C22  C21  111.91  3.000
 C8F  HO22  O22  C22  108.06  3.000
 C8F  H23   C23  O19  110.36  3.000
 C8F  H23   C23  C24  107.15  3.000
 C8F  O19   C23  C24  108.10  3.000
 C8F  H23   C23  C22  106.84  3.000
 C8F  O19   C23  C22  111.30  3.000
 C8F  C24   C23  C22  113.00  3.000
 C8F  H24A  C24  H24  107.05  3.000
 C8F  H24A  C24  O24  111.73  3.000
 C8F  H24   C24  O24  111.62  3.000
 C8F  H24A  C24  C23  110.13  3.000
 C8F  H24   C24  C23  107.85  3.000
 C8F  O24   C24  C23  108.40  3.000
 C8F  HO24  O24  C24  107.97  3.000
 C8F  C23   O19  C19  114.70  3.000
 C8F  H16   C16  C15  108.93  3.000
 C8F  H16   C16  O16  105.39  3.000
 C8F  C15   C16  O16  109.65  3.000
 C8F  H16   C16  C17  108.63  3.000
 C8F  C15   C16  C17  112.69  3.000
 C8F  O16   C16  C17  111.26  3.000
 C8F  HO16  O16  C16  108.74  3.000
 C8F  H15   C15  C14  108.37  3.000
 C8F  H15   C15  O15  104.78  3.000
 C8F  C14   C15  O15  111.61  3.000
 C8F  H15   C15  C16  107.05  3.000
 C8F  C14   C15  C16  111.78  3.000
 C8F  O15   C15  C16  112.79  3.000
 C8F  HO15  O15  C15  108.56  3.000
 C8F  H14A  C14  H14  106.10  3.000
 C8F  H14A  C14  C13  109.87  3.000
 C8F  H14   C14  C13  109.21  3.000
 C8F  H14A  C14  C15  109.31  3.000
 C8F  H14   C14  C15  108.97  3.000
 C8F  C13   C14  C15  113.14  3.000
 C8F  H13A  C13  H13  106.10  3.000
 C8F  H13A  C13  C12  108.93  3.000
 C8F  H13   C13  C12  109.27  3.000
 C8F  H13A  C13  C14  109.26  3.000
 C8F  H13   C13  C14  110.00  3.000
 C8F  C12   C13  C14  113.05  3.000
 C8F  H12A  C12  H12  106.02  3.000
 C8F  H12A  C12  C11  109.54  3.000
 C8F  H12   C12  C11  109.38  3.000
 C8F  H12A  C12  C13  109.66  3.000
 C8F  H12   C12  C13  109.38  3.000
 C8F  C11   C12  C13  112.64  3.000
 C8F  H11A  C11  H11  105.87  3.000
 C8F  H11A  C11  C10  109.05  3.000
 C8F  H11   C11  C10  109.40  3.000
 C8F  H11A  C11  C12  109.09  3.000
 C8F  H11   C11  C12  109.31  3.000
 C8F  C10   C11  C12  113.81  3.000
 C8F  H10A  C10  H10  106.01  3.000
 C8F  H10A  C10  C9   109.54  3.000
 C8F  H10   C10  C9   109.33  3.000
 C8F  H10A  C10  C11  109.64  3.000
 C8F  H10   C10  C11  109.29  3.000
 C8F  C9    C10  C11  112.80  3.000
 C8F  H9A   C9   H9   105.86  3.000
 C8F  H9A   C9   C8   109.10  3.000
 C8F  H9    C9   C8   109.40  3.000
 C8F  H9A   C9   C10  109.07  3.000
 C8F  H9    C9   C10  109.35  3.000
 C8F  C8    C9   C10  113.75  3.000
 C8F  H8A   C8   H8   105.99  3.000
 C8F  H8A   C8   C7   109.46  3.000
 C8F  H8    C8   C7   109.33  3.000
 C8F  H8A   C8   C9   109.58  3.000
 C8F  H8    C8   C9   109.31  3.000
 C8F  C7    C8   C9   112.93  3.000
 C8F  H7A   C7   H7   105.87  3.000
 C8F  H7A   C7   C6   109.17  3.000
 C8F  H7    C7   C6   109.39  3.000
 C8F  H7A   C7   C8   109.13  3.000
 C8F  H7    C7   C8   109.36  3.000
 C8F  C6    C7   C8   113.62  3.000
 C8F  H6A   C6   H6   105.96  3.000
 C8F  H6A   C6   C5   109.41  3.000
 C8F  H6    C6   C5   109.33  3.000
 C8F  H6A   C6   C7   109.49  3.000
 C8F  H6    C6   C7   109.33  3.000
 C8F  C5    C6   C7   113.08  3.000
 C8F  H5A   C5   H5   105.89  3.000
 C8F  H5A   C5   C4   109.23  3.000
 C8F  H5    C5   C4   109.38  3.000
 C8F  H5A   C5   C6   109.21  3.000
 C8F  H5    C5   C6   109.36  3.000
 C8F  C4    C5   C6   113.49  3.000
 C8F  H4A   C4   H4   105.94  3.000
 C8F  H4A   C4   C3   109.37  3.000
 C8F  H4    C4   C3   109.34  3.000
 C8F  H4A   C4   C5   109.41  3.000
 C8F  H4    C4   C5   109.34  3.000
 C8F  C3    C4   C5   113.20  3.000
 C8F  H3A   C3   H3   105.89  3.000
 C8F  H3A   C3   C2   109.23  3.000
 C8F  H3    C3   C2   109.33  3.000
 C8F  H3A   C3   C4   109.30  3.000
 C8F  H3    C3   C4   109.40  3.000
 C8F  C2    C3   C4   113.42  3.000
 C8F  H2A   C2   H2   105.99  3.000
 C8F  H2A   C2   C1   109.57  3.000
 C8F  H2    C2   C1   109.62  3.000
 C8F  H2A   C2   C3   109.29  3.000
 C8F  H2    C2   C3   109.25  3.000
 C8F  C1    C2   C3   112.88  3.000
 C8F  H1B   C1   H1A  107.43  3.000
 C8F  H1B   C1   H1   107.61  3.000
 C8F  H1A   C1   H1   107.62  3.000
 C8F  H1B   C1   C2   111.17  3.000
 C8F  H1A   C1   C2   111.15  3.000
 C8F  H1    C1   C2   111.66  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
 C8F  CONST_01  CI   CJ1  CK1  CL      0.00   0.0  0
 C8F  CONST_02  CI   CJ2  CK2  CL      0.00   0.0  0
 C8F  CONST_03  CJ2  CK2  CL   CK1     0.00   0.0  0
 C8F  CONST_04  CJ2  CI   CJ1  CK1     0.00   0.0  0
 C8F  CONST_05  CK2  CL   CK1  CJ1     0.00   0.0  0
 C8F  CONST_06  CK2  CJ2  CI   CJ1     0.00   0.0  0
 C8F  CONST_07  CJ1  CK1  CL   F     180.00   0.0  0
 C8F  CONST_08  CJ2  CK2  CL   F     180.00   0.0  0
 C8F  CONST_09  C32  CI   CJ1  CK1   180.00   0.0  0
 C8F  CONST_10  C32  CI   CJ2  CK2   180.00   0.0  0
 C8F  CONST_11  HJ1  CJ1  CK1  CL    180.00   0.0  0
 C8F  CONST_12  HJ2  CJ2  CK2  CL    180.00   0.0  0
 C8F  CONST_13  HK2  CK2  CL   CK1   180.00   0.0  0
 C8F  CONST_14  HK1  CK1  CL   CK2   180.00   0.0  0
 C8F  CONST_15  C17  N    C25  C26   180.00   0.0  0
 C8F  CONST_16  C17  N    C25  O25     0.00   0.0  0
 C8F  CONST_17  HN   N    C25  C26     0.00   0.0  0
 C8F  Var_01    C31  C32  CI   CJ1    88.51  30.0  2
 C8F  Var_02    C30  C31  C32  CI   -179.71  30.0  3
 C8F  Var_03    H18  C18  O18  C19    81.81  30.0  3
 C8F  Var_04    C29  C30  C31  C32   179.75  30.0  3
 C8F  Var_05    C28  C29  C30  C31  -179.14  30.0  3
 C8F  Var_06    C27  C28  C29  C30   179.57  30.0  3
 C8F  Var_07    C26  C27  C28  C29  -177.76  30.0  3
 C8F  Var_08    C25  C26  C27  C28   179.20  30.0  3
 C8F  Var_09    O25  C25  C26  C27   -12.47  30.0  3
 C8F  Var_10    C12  C13  C14  C15   174.13  30.0  3
 C8F  Var_11    C11  C12  C13  C14   179.58  30.0  3
 C8F  Var_12    C10  C11  C12  C13   176.91  30.0  3
 C8F  Var_13    C9   C10  C11  C12  -179.52  30.0  3
 C8F  Var_14    C8   C9   C10  C11   177.49  30.0  3
 C8F  Var_15    C7   C8   C9   C10  -179.29  30.0  3
 C8F  Var_16    C6   C7   C8   C9    178.30  30.0  3
 C8F  Var_17    C5   C6   C7   C8   -179.39  30.0  3
 C8F  Var_18    C4   C5   C6   C7    178.97  30.0  3
 C8F  Var_19    C3   C4   C5   C6   -179.58  30.0  3
 C8F  Var_20    C2   C3   C4   C5    179.48  30.0  3
 C8F  Var_21    C1   C2   C3   C4   -179.87  30.0  3
 C8F  Var_22    H1   C1   C2   C3   -179.43  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
 C8F  chir_01  C17  N    C18  C16  negativ
 C8F  chir_02  C19  O18  O19  C20  negativ
 C8F  chir_03  C20  O20  C19  C21  negativ
 C8F  chir_04  C21  O21  C20  C22  positiv
 C8F  chir_05  C22  O22  C23  C21  negativ
 C8F  chir_06  C23  O19  C22  C24  negativ
 C8F  chir_07  C16  C17  O16  C15  positiv
 C8F  chir_08  C15  O15  C16  C14  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
 C8F  plan-1  F    0.020
 C8F  plan-1  CL   0.020
 C8F  plan-1  CK1  0.020
 C8F  plan-1  CJ1  0.020
 C8F  plan-1  CK2  0.020
 C8F  plan-1  CJ2  0.020
 C8F  plan-1  CI   0.020
 C8F  plan-1  C32  0.020
 C8F  plan-1  HK1  0.020
 C8F  plan-1  HJ1  0.020
 C8F  plan-1  HK2  0.020
 C8F  plan-1  HJ2  0.020
 C8F  plan-2  C26  0.020
 C8F  plan-2  C25  0.020
 C8F  plan-2  O25  0.020
 C8F  plan-2  N    0.020
 C8F  plan-2  C17  0.020
 C8F  plan-2  HN   0.020

