# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 07:27:37 2020
#   Inital geometry file: a 334 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{E},5~{E},8~{S},9~{E},11~{S},12~{R},13~{E},15~{E},18~{S})-12-[(2~{R},3~{S},4~{R},5~{S})-6,6-dimethyl-5-(2-methylpropanoyloxy)-3,4-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1~{R})-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "CC[C@H]1\C=C(/C)[C@@H](O)C\C=C\C=C(/CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)C(=O)O[C@@H](C/C=C(C)/C=C(C)/[C@@H]1O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)[C@@H](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
 FI8  FI8  '[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{E},5~{E},8~{S},9~{E},11~{S},12~{R},13~{E},15~{E},18~{S})-12-[(2~{R},3~{S},4~{R},5~{S})-6,6-dimethyl-5-(2-methylpropanoyloxy)-3,4-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1~{R})-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate'  ligand  146  72  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FI8
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
 FI8  C1   C   CH2   0  -0.211   -1.2047   2.3919   0.3983
 FI8  C10  C   C1    0  -0.205    4.8436   3.1830   3.8147
 FI8  C11  C   CH1   0  -0.357    5.6107   1.8939   3.7452
 FI8  C12  C   CH1   0  -0.002    5.5952   1.3180   2.3171
 FI8  C13  C   C     0   0.153    4.3094   0.6131   1.9460
 FI8  C14  C   C1    0  -0.308    3.7251   0.9111   0.7778
 FI8  C15  C   C     0   0.102    2.5636   0.2708   0.1347
 FI8  C16  C   C1    0  -0.272    2.5615   0.1963  -1.2061
 FI8  C17  C   CH2   0  -0.497    1.5404  -0.4670  -2.0777
 FI8  C18  C   CH1   0   0.008    0.6205   0.5303  -2.7897
 FI8  C19  C   CH1   0   0.022   -0.5230  -0.1486  -3.5509
 FI8  C2   C   C     0   0.592    0.5680   2.4941  -1.4352
 FI8  C20  C   CH3   0  -0.719   -1.4572   0.8523  -4.2115
 FI8  C22  C   CH2   0  -0.415    7.0377   2.1790   4.2519
 FI8  C23  C   CH3   0  -0.657    7.0562   2.7312   5.6715
 FI8  C24  C   CH3   0  -0.753    3.8827  -0.4955   2.8662
 FI8  C25  C   CH3   0  -0.750    1.4372  -0.2501   0.9842
 FI8  C26  C   CH1   0   0.339   -3.3881   2.1659  -0.4720
 FI8  C27  C   CH1   0  -0.041   -4.4448   2.9322  -1.2674
 FI8  C28  C   CH1   0   0.022   -5.7471   2.1323  -1.1735
 FI8  C29  C   CH1   0   0.003   -5.5102   0.7135  -1.6695
 FI8  C3   C   C     0  -0.121    0.1103   2.9094  -0.0896
 FI8  C30  C   CH1   0   0.026   -4.3389   0.0617  -0.9240
 FI8  C31  C   CH3   0  -0.689   -3.9753  -1.2966  -1.4863
 FI8  C34  C   CR6   0  -0.243   -8.6565  -1.2019  -1.7599
 FI8  C35  C   CR6   0   0.484   -8.6005  -2.5895  -1.8808
 FI8  C36  C   CR6   0  -0.320   -9.6451  -3.3565  -1.3816
 FI8  C37  C   CR6   0   0.519  -10.7445  -2.7614  -0.7695
 FI8  C38  C   CR6   0  -0.286  -10.7685  -1.3708  -0.6651
 FI8  C39  C   CR6   0   0.224   -9.7383  -0.5708  -1.1522
 FI8  C4   C   C1    0  -0.215    0.9625   3.6575   0.6287
 FI8  C40  C   CH2   0  -0.536   -9.7780   0.9249  -0.9945
 FI8  C41  C   CH3   0  -0.657   -9.3328   1.3738   0.3969
 FI8  C42  C   CH1   0   0.318    6.9132  -0.2084   1.0107
 FI8  C43  C   CH1   0  -0.042    8.4225  -0.2570   0.7731
 FI8  C44  C   CH1   0   0.020    8.6856  -1.0698  -0.4902
 FI8  C45  C   CH1   0   0.018    8.0254  -2.4369  -0.3675
 FI8  C46  C   CT    0   0.185    6.5180  -2.3286  -0.0583
 FI8  C47  C   CH3   0  -0.669    5.9760  -3.6882   0.3618
 FI8  C48  C   CH3   0  -0.697    5.6986  -1.7952  -1.2338
 FI8  C5   C   C1    0  -0.249    0.8491   4.0215   2.0201
 FI8  C51  C   CH3   0  -0.652    9.8988  -3.3605  -3.9804
 FI8  C52  C   CH3   0  -0.652   10.0449  -5.7858  -3.3012
 FI8  C6   C   C1    0  -0.161    1.8076   4.7329   2.6221
 FI8  C7   C   CH2   0  -0.545    1.8320   5.0720   4.0690
 FI8  C8   C   CH1   0   0.002    3.2317   4.8693   4.6704
 FI8  C9   C   C     0   0.060    3.7343   3.4535   4.5017
 FI8  O1   O   O2    0  -0.458    0.0170   1.3396  -1.7829
 FI8  O10  O   O2    0  -0.454   -6.6745  -0.0638  -1.3708
 FI8  O11  O   O     0  -0.415   -7.3753  -0.1953  -3.5014
 FI8  O12  O   OH1   0  -0.587  -11.7070  -3.5616  -0.3200
 FI8  O13  O   OH1   0  -0.601   -7.5210  -3.1139  -2.4663
 FI8  O14  O   O2    0  -0.487    6.3775  -1.5026   1.0897
 FI8  O15  O   OH1   0  -0.671    9.1021  -0.8532   1.8464
 FI8  O16  O   OH1   0  -0.659   10.0522  -1.2685  -0.7388
 FI8  O17  O   O2    0  -0.474    8.1854  -3.1198  -1.6062
 FI8  O3   O   OH1   0  -0.662    4.1483   5.7799   4.1150
 FI8  O4   O   O2    0  -0.519    6.6830   0.3924   2.2337
 FI8  O5A  O   OH1   0  -0.664    0.0076  -1.0692  -4.4829
 FI8  O6   O   O2    0  -0.496   -2.1923   2.8430  -0.5184
 FI8  O7   O   O2    0  -0.475   -3.2041   0.8888  -1.0256
 FI8  O8   O   OH1   0  -0.655   -6.7893   2.6977  -1.9198
 FI8  O9   O   O2    0  -0.484   -4.1159   3.0719  -2.6187
 FI8  CL1  CL  CL    0  -0.076   -9.5829  -5.0754  -1.5146
 FI8  CL2  CL  CL    0  -0.103  -12.1556  -0.6619   0.1024
 FI8  H1   H   HCH2  0   0.239   -1.1936   1.3010   0.4587
 FI8  H2   H   HCH2  0   0.234   -1.4286   2.7719   1.3996
 FI8  H3   H   H     0   0.231    5.3465   4.0077   3.3177
 FI8  H4   H   HCH1  0   0.241    5.1732   1.1557   4.4240
 FI8  H5   H   HCH1  0   0.223    5.7741   2.1367   1.6053
 FI8  H6   H   H     0   0.226    4.1985   1.6810   0.1729
 FI8  H7   H   H     0   0.232    3.3970   0.6484  -1.7344
 FI8  H8   H   HCH2  0   0.254    2.0574  -1.0540  -2.8397
 FI8  H9   H   HCH2  0   0.238    0.9242  -1.1702  -1.5121
 FI8  H10  H   HCH1  0   0.238    1.1963   1.1531  -3.4831
 FI8  H11  H   HCH1  0   0.232   -1.0980  -0.7478  -2.8371
 FI8  H12  H   HCH3  0   0.215   -0.9096   1.5390  -4.8630
 FI8  H13  H   HCH3  0   0.232   -2.1924   0.3235  -4.8204
 FI8  H14  H   HCH3  0   0.274   -2.0061   1.4373  -3.4766
 FI8  H15  H   HCH3  0   0.242    1.9778   2.2302   4.6416
 FI8  H16  H   HCH3  0   0.245    3.4035   1.4774   5.3242
 FI8  H17  H   HCH3  0   0.236    2.5898   2.7735   6.1956
 FI8  H18  H   HCH2  0   0.231    7.6286   1.2636   4.2271
 FI8  H19  H   HCH2  0   0.210    7.5312   2.8840   3.5741
 FI8  H20  H   HCH3  0   0.213    6.5165   2.0720   6.3553
 FI8  H21  H   HCH3  0   0.225    8.0802   2.8193   6.0373
 FI8  H22  H   HCH3  0   0.224    6.5937   3.7160   5.7357
 FI8  H23  H   HCH3  0   0.245    4.7141  -0.8294   3.4855
 FI8  H24  H   HCH3  0   0.237    3.0818  -0.1840   3.5396
 FI8  H25  H   HCH3  0   0.244    3.5336  -1.3661   2.3155
 FI8  H26  H   HCH3  0   0.241    1.2466   0.4278   1.8166
 FI8  H27  H   HCH3  0   0.247    0.5134  -0.3405   0.4179
 FI8  H28  H   HCH3  0   0.242    1.6503  -1.2309   1.4097
 FI8  H29  H   HCH1  0   0.185   -3.7460   2.0625   0.5719
 FI8  H30  H   HCH1  0   0.237   -4.5992   3.9138  -0.7911
 FI8  H31  H   HCH1  0   0.229   -6.0164   2.0756  -0.1082
 FI8  H32  H   HCH1  0   0.263   -5.3127   0.7130  -2.7444
 FI8  H34  H   HCH1  0   0.218   -4.6278  -0.0505   0.1342
 FI8  H35  H   HCH3  0   0.234   -3.6784  -1.2180  -2.5335
 FI8  H36  H   HCH3  0   0.246   -3.1454  -1.7264  -0.9259
 FI8  H37  H   HCH3  0   0.239   -4.8140  -1.9877  -1.4181
 FI8  H38  H   HCH3  0   0.206   -3.7394   5.1107  -2.4664
 FI8  H39  H   HCH3  0   0.216   -2.3031   4.1068  -2.7303
 FI8  H40  H   HCH3  0   0.226   -3.4652   4.3526  -4.0418
 FI8  H41  H   H     0   0.255    1.8823   3.9717   0.1460
 FI8  H43  H   HCH2  0   0.262   -9.1432   1.3993  -1.7422
 FI8  H44  H   HCH2  0   0.258  -10.7883   1.2854  -1.1945
 FI8  H45  H   HCH3  0   0.230   -9.9659   0.9537   1.1776
 FI8  H46  H   HCH3  0   0.234   -8.3061   1.0704   0.5960
 FI8  H47  H   HCH3  0   0.238   -9.3831   2.4598   0.4748
 FI8  H48  H   HCH1  0   0.195    6.4463   0.3637   0.1938
 FI8  H49  H   HCH1  0   0.225    8.7662   0.7757   0.6042
 FI8  H50  H   HCH1  0   0.228    8.2183  -0.5278  -1.3242
 FI8  H51  H   HCH1  0   0.261    8.5050  -2.9997   0.4377
 FI8  H52  H   HCH3  0   0.236    6.5212  -4.0778   1.2229
 FI8  H53  H   HCH3  0   0.242    4.9214  -3.6101   0.6302
 FI8  H54  H   HCH3  0   0.233    6.0588  -4.4097  -0.4498
 FI8  H55  H   HCH3  0   0.241    5.6489  -2.5299  -2.0363
 FI8  H56  H   HCH3  0   0.264    4.6808  -1.5930  -0.8984
 FI8  H57  H   HCH3  0   0.228    6.0860  -0.8713  -1.6660
 FI8  H58  H   H     0   0.251    0.0025   3.6666   2.5979
 FI8  H59  H   HCH1  0   0.265    8.2428  -4.6557  -3.5728
 FI8  H60  H   HCH3  0   0.229   10.8798  -3.1052  -3.5766
 FI8  H61  H   HCH3  0   0.239   10.0352  -3.6765  -5.0146
 FI8  H62  H   HCH3  0   0.241    9.2869  -2.4600  -3.9847
 FI8  H63  H   HCH3  0   0.235    9.5953  -6.5987  -2.7314
 FI8  H64  H   HCH3  0   0.234   10.0817  -6.0960  -4.3456
 FI8  H65  H   HCH3  0   0.225   11.0715  -5.6582  -2.9567
 FI8  H66  H   H     0   0.249    2.6504   5.0795   2.0301
 FI8  H67  H   HCH2  0   0.263    1.5483   6.1212   4.2195
 FI8  H68  H   HCH2  0   0.253    1.0925   4.4827   4.6151
 FI8  H69  H   HCH1  0   0.225    3.1369   5.0387   5.7552
 FI8  H70  H   HOH1  0   0.480  -12.4108  -3.0575   0.1108
 FI8  H71  H   HOH1  0   0.479   -7.5508  -4.0802  -2.4748
 FI8  H72  H   HOH1  0   0.450    8.8786  -0.3642   2.6452
 FI8  H73  H   HOH1  0   0.455   10.4103  -0.4697  -1.1373
 FI8  H74  H   HOH1  0   0.454    3.8158   6.6698   4.2677
 FI8  H75  H   HOH1  0   0.444    0.4284  -0.5736  -5.1941
 FI8  H76  H   HOH1  0   0.457   -7.1365   3.4550  -1.4385
 FI8  O2   O   O     0  -0.460    1.3657   3.0995  -2.1130
 FI8  C21  C   CH3   0  -0.737    2.8935   2.4302   5.2042
 FI8  C49  C   C     0   0.624    9.1091  -4.0705  -1.7335
 FI8  C32  C   CH3   0  -0.397   -3.3635   4.2108  -2.9658
 FI8  C33  C   C     0   0.523   -7.5127  -0.4250  -2.3304
 FI8  C50  C   CH1   0  -0.389    9.2508  -4.4947  -3.1771
 FI8  O18  O   O     0  -0.445    9.7452  -4.5228  -0.8165

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
 FI8  CL2  C38  single    1.737  0.020  1.737
 FI8  O12  C37  single    1.330  0.020  1.330
 FI8  C37  C38  aromatic  1.395  0.020  1.395
 FI8  C37  C36  aromatic  1.392  0.020  1.392
 FI8  C38  C39  aromatic  1.392  0.020  1.392
 FI8  CL1  C36  single    1.725  0.020  1.725
 FI8  C36  C35  aromatic  1.389  0.020  1.389
 FI8  C39  C40  single    1.504  0.020  1.504
 FI8  C39  C34  aromatic  1.392  0.020  1.392
 FI8  C40  C41  single    1.528  0.020  1.528
 FI8  C35  C34  aromatic  1.394  0.020  1.394
 FI8  C35  O13  single    1.335  0.020  1.335
 FI8  C34  C33  single    1.496  0.020  1.496
 FI8  C33  O10  single    1.324  0.020  1.324
 FI8  C33  O11  double    1.201  0.020  1.201
 FI8  O10  C29  single    1.431  0.020  1.431
 FI8  C31  C30  single    1.514  0.020  1.514
 FI8  C30  C29  single    1.534  0.020  1.534
 FI8  C30  O7   single    1.408  0.020  1.408
 FI8  C29  C28  single    1.522  0.020  1.522
 FI8  O3   C8   single    1.406  0.020  1.406
 FI8  C8   C7   single    1.537  0.020  1.537
 FI8  C8   C9   single    1.512  0.020  1.512
 FI8  C28  O8   single    1.401  0.020  1.401
 FI8  C28  C27  single    1.531  0.020  1.531
 FI8  O7   C26  single    1.404  0.020  1.404
 FI8  C21  C9   single    1.499  0.020  1.499
 FI8  C7   C6   single    1.486  0.020  1.486
 FI8  C9   C10  double    1.332  0.020  1.332
 FI8  C26  C27  single    1.529  0.020  1.529
 FI8  C26  O6   single    1.375  0.020  1.375
 FI8  C27  O9   single    1.398  0.020  1.398
 FI8  C22  C23  single    1.523  0.020  1.523
 FI8  C22  C11  single    1.541  0.020  1.541
 FI8  C10  C11  single    1.502  0.020  1.502
 FI8  C6   C5   double    1.337  0.020  1.337
 FI8  C5   C4   single    1.443  0.020  1.443
 FI8  C1   O6   single    1.421  0.020  1.421
 FI8  C1   C3   single    1.495  0.020  1.495
 FI8  O9   C32  single    1.408  0.020  1.408
 FI8  C11  C12  single    1.540  0.020  1.540
 FI8  C3   C4   double    1.342  0.020  1.342
 FI8  C3   C2   single    1.481  0.020  1.481
 FI8  C12  O4   single    1.431  0.020  1.431
 FI8  C12  C13  single    1.513  0.020  1.513
 FI8  O4   C42  single    1.382  0.020  1.382
 FI8  C13  C24  single    1.503  0.020  1.503
 FI8  C13  C14  double    1.340  0.020  1.340
 FI8  C2   O2   double    1.209  0.020  1.209
 FI8  C2   O1   single    1.326  0.020  1.326
 FI8  C14  C15  single    1.474  0.020  1.474
 FI8  O15  C43  single    1.403  0.020  1.403
 FI8  C43  C42  single    1.529  0.020  1.529
 FI8  C43  C44  single    1.525  0.020  1.525
 FI8  C42  O14  single    1.403  0.020  1.403
 FI8  O1   C18  single    1.426  0.020  1.426
 FI8  C15  C25  single    1.504  0.020  1.504
 FI8  C15  C16  double    1.343  0.020  1.343
 FI8  C16  C17  single    1.497  0.020  1.497
 FI8  C18  C17  single    1.532  0.020  1.532
 FI8  C18  C19  single    1.532  0.020  1.532
 FI8  O16  C44  single    1.403  0.020  1.403
 FI8  C44  C45  single    1.523  0.020  1.523
 FI8  O14  C46  single    1.421  0.020  1.421
 FI8  C19  O5A  single    1.413  0.020  1.413
 FI8  C19  C20  single    1.520  0.020  1.520
 FI8  C45  C46  single    1.543  0.020  1.543
 FI8  C45  O17  single    1.423  0.020  1.423
 FI8  C48  C46  single    1.529  0.020  1.529
 FI8  C46  C47  single    1.523  0.020  1.523
 FI8  O17  C49  single    1.332  0.020  1.332
 FI8  C49  O18  double    1.204  0.020  1.204
 FI8  C49  C50  single    1.511  0.020  1.511
 FI8  C52  C50  single    1.521  0.020  1.521
 FI8  C50  C51  single    1.534  0.020  1.534
 FI8  C1   H1   single    0.970  0.020  1.090
 FI8  C1   H2   single    0.970  0.020  1.090
 FI8  C10  H3   single    0.930  0.020  1.080
 FI8  C11  H4   single    0.970  0.020  1.090
 FI8  C12  H5   single    0.970  0.020  1.090
 FI8  C14  H6   single    0.930  0.020  1.080
 FI8  C16  H7   single    0.930  0.020  1.080
 FI8  C17  H8   single    0.970  0.020  1.090
 FI8  C17  H9   single    0.970  0.020  1.090
 FI8  C18  H10  single    0.970  0.020  1.090
 FI8  C19  H11  single    0.970  0.020  1.090
 FI8  C20  H12  single    0.970  0.020  1.090
 FI8  C20  H13  single    0.970  0.020  1.090
 FI8  C20  H14  single    0.970  0.020  1.090
 FI8  C21  H15  single    0.970  0.020  1.090
 FI8  C21  H16  single    0.970  0.020  1.090
 FI8  C21  H17  single    0.970  0.020  1.090
 FI8  C22  H18  single    0.970  0.020  1.090
 FI8  C22  H19  single    0.970  0.020  1.090
 FI8  C23  H20  single    0.970  0.020  1.090
 FI8  C23  H21  single    0.970  0.020  1.090
 FI8  C23  H22  single    0.970  0.020  1.090
 FI8  C24  H23  single    0.970  0.020  1.090
 FI8  C24  H24  single    0.970  0.020  1.090
 FI8  C24  H25  single    0.970  0.020  1.090
 FI8  C25  H26  single    0.970  0.020  1.090
 FI8  C25  H27  single    0.970  0.020  1.090
 FI8  C25  H28  single    0.970  0.020  1.090
 FI8  C26  H29  single    0.970  0.020  1.090
 FI8  C27  H30  single    0.970  0.020  1.090
 FI8  C28  H31  single    0.970  0.020  1.090
 FI8  C29  H32  single    0.970  0.020  1.090
 FI8  C30  H34  single    0.970  0.020  1.090
 FI8  C31  H35  single    0.970  0.020  1.090
 FI8  C31  H36  single    0.970  0.020  1.090
 FI8  C31  H37  single    0.970  0.020  1.090
 FI8  C32  H38  single    0.970  0.020  1.090
 FI8  C32  H39  single    0.970  0.020  1.090
 FI8  C32  H40  single    0.970  0.020  1.090
 FI8  C4   H41  single    0.930  0.020  1.080
 FI8  C40  H43  single    0.970  0.020  1.090
 FI8  C40  H44  single    0.970  0.020  1.090
 FI8  C41  H45  single    0.970  0.020  1.090
 FI8  C41  H46  single    0.970  0.020  1.090
 FI8  C41  H47  single    0.970  0.020  1.090
 FI8  C42  H48  single    0.970  0.020  1.090
 FI8  C43  H49  single    0.970  0.020  1.090
 FI8  C44  H50  single    0.970  0.020  1.090
 FI8  C45  H51  single    0.970  0.020  1.090
 FI8  C47  H52  single    0.970  0.020  1.090
 FI8  C47  H53  single    0.970  0.020  1.090
 FI8  C47  H54  single    0.970  0.020  1.090
 FI8  C48  H55  single    0.970  0.020  1.090
 FI8  C48  H56  single    0.970  0.020  1.090
 FI8  C48  H57  single    0.970  0.020  1.090
 FI8  C5   H58  single    0.930  0.020  1.080
 FI8  C50  H59  single    0.970  0.020  1.090
 FI8  C51  H60  single    0.970  0.020  1.090
 FI8  C51  H61  single    0.970  0.020  1.090
 FI8  C51  H62  single    0.970  0.020  1.090
 FI8  C52  H63  single    0.970  0.020  1.090
 FI8  C52  H64  single    0.970  0.020  1.090
 FI8  C52  H65  single    0.970  0.020  1.090
 FI8  C6   H66  single    0.930  0.020  1.080
 FI8  C7   H67  single    0.970  0.020  1.090
 FI8  C7   H68  single    0.970  0.020  1.090
 FI8  C8   H69  single    0.970  0.020  1.090
 FI8  O12  H70  single    0.850  0.020  0.980
 FI8  O13  H71  single    0.850  0.020  0.980
 FI8  O15  H72  single    0.850  0.020  0.980
 FI8  O16  H73  single    0.850  0.020  0.980
 FI8  O3   H74  single    0.850  0.020  0.980
 FI8  O5A  H75  single    0.850  0.020  0.980
 FI8  O8   H76  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
 FI8  H2   C1   H1   107.35  3.000
 FI8  H2   C1   O6   109.75  3.000
 FI8  H1   C1   O6   111.08  3.000
 FI8  H2   C1   C3   111.00  3.000
 FI8  H1   C1   C3   110.78  3.000
 FI8  O6   C1   C3   106.91  3.000
 FI8  H3   C10  C9   117.86  3.000
 FI8  H3   C10  C11  113.20  3.000
 FI8  C9   C10  C11  128.56  3.000
 FI8  H4   C11  C22  106.92  3.000
 FI8  H4   C11  C12  108.60  3.000
 FI8  C22  C11  C12  112.55  3.000
 FI8  H4   C11  C10  110.25  3.000
 FI8  C12  C11  C10  111.03  3.000
 FI8  C22  C11  C10  107.40  3.000
 FI8  H5   C12  O4   108.67  3.000
 FI8  H5   C12  C13  109.06  3.000
 FI8  O4   C12  C13  109.30  3.000
 FI8  H5   C12  C11  108.68  3.000
 FI8  C13  C12  C11  114.23  3.000
 FI8  O4   C12  C11  106.76  3.000
 FI8  C24  C13  C14  125.05  3.000
 FI8  C14  C13  C12  118.75  3.000
 FI8  C24  C13  C12  115.79  3.000
 FI8  H6   C14  C15  114.07  3.000
 FI8  H6   C14  C13  116.91  3.000
 FI8  C15  C14  C13  128.86  3.000
 FI8  C25  C15  C16  122.93  3.000
 FI8  C16  C15  C14  117.45  3.000
 FI8  C25  C15  C14  119.62  3.000
 FI8  H7   C16  C17  115.18  3.000
 FI8  H7   C16  C15  117.45  3.000
 FI8  C17  C16  C15  127.36  3.000
 FI8  H9   C17  H8   106.39  3.000
 FI8  H9   C17  C18  108.72  3.000
 FI8  H8   C17  C18  108.05  3.000
 FI8  H9   C17  C16  111.61  3.000
 FI8  H8   C17  C16  108.75  3.000
 FI8  C18  C17  C16  113.05  3.000
 FI8  H10  C18  O1   110.29  3.000
 FI8  H10  C18  C19  109.25  3.000
 FI8  O1   C18  C19  106.64  3.000
 FI8  H10  C18  C17  110.40  3.000
 FI8  C19  C18  C17  112.98  3.000
 FI8  O1   C18  C17  107.19  3.000
 FI8  H11  C19  O5A  105.70  3.000
 FI8  H11  C19  C20  108.71  3.000
 FI8  O5A  C19  C20  111.90  3.000
 FI8  H11  C19  C18  108.08  3.000
 FI8  C20  C19  C18  112.50  3.000
 FI8  O5A  C19  C18  109.64  3.000
 FI8  O2   C2   O1   124.28  3.000
 FI8  O1   C2   C3   110.74  3.000
 FI8  O2   C2   C3   124.95  3.000
 FI8  H14  C20  H13  107.31  3.000
 FI8  H14  C20  H12  108.51  3.000
 FI8  H13  C20  H12  108.01  3.000
 FI8  H14  C20  C19  111.75  3.000
 FI8  H13  C20  C19  109.72  3.000
 FI8  H12  C20  C19  111.38  3.000
 FI8  H19  C22  H18  106.39  3.000
 FI8  H19  C22  C23  109.75  3.000
 FI8  H18  C22  C23  108.60  3.000
 FI8  H19  C22  C11  109.44  3.000
 FI8  H18  C22  C11  109.83  3.000
 FI8  C23  C22  C11  112.63  3.000
 FI8  H22  C23  H21  107.80  3.000
 FI8  H22  C23  H20  107.38  3.000
 FI8  H21  C23  H20  107.62  3.000
 FI8  H22  C23  C22  112.16  3.000
 FI8  H21  C23  C22  110.68  3.000
 FI8  H20  C23  C22  111.01  3.000
 FI8  H25  C24  H24  107.77  3.000
 FI8  H25  C24  H23  106.71  3.000
 FI8  H24  C24  H23  107.26  3.000
 FI8  H25  C24  C13  111.81  3.000
 FI8  H24  C24  C13  112.05  3.000
 FI8  H23  C24  C13  110.95  3.000
 FI8  H28  C25  H27  107.13  3.000
 FI8  H28  C25  H26  107.19  3.000
 FI8  H27  C25  H26  107.50  3.000
 FI8  H28  C25  C15  112.68  3.000
 FI8  H27  C25  C15  111.78  3.000
 FI8  H26  C25  C15  110.29  3.000
 FI8  H29  C26  O7   109.20  3.000
 FI8  H29  C26  O6   111.01  3.000
 FI8  O7   C26  O6   108.70  3.000
 FI8  H29  C26  C27  108.28  3.000
 FI8  O6   C26  C27  109.68  3.000
 FI8  O7   C26  C27  109.96  3.000
 FI8  H30  C27  O9   111.21  3.000
 FI8  H30  C27  C28  108.64  3.000
 FI8  O9   C27  C28  108.16  3.000
 FI8  H30  C27  C26  108.57  3.000
 FI8  O9   C27  C26  112.99  3.000
 FI8  C28  C27  C26  107.11  3.000
 FI8  H31  C28  O8   110.77  3.000
 FI8  H31  C28  C29  107.80  3.000
 FI8  O8   C28  C29  108.57  3.000
 FI8  H31  C28  C27  107.13  3.000
 FI8  O8   C28  C27  112.90  3.000
 FI8  C29  C28  C27  109.55  3.000
 FI8  H32  C29  O10  110.61  3.000
 FI8  H32  C29  C30  109.87  3.000
 FI8  O10  C29  C30  106.79  3.000
 FI8  H32  C29  C28  110.43  3.000
 FI8  C30  C29  C28  110.89  3.000
 FI8  O10  C29  C28  108.16  3.000
 FI8  C4   C3   C2   116.51  3.000
 FI8  C2   C3   C1   118.12  3.000
 FI8  C4   C3   C1   125.22  3.000
 FI8  H34  C30  O7   109.89  3.000
 FI8  H34  C30  C31  109.15  3.000
 FI8  O7   C30  C31  107.85  3.000
 FI8  H34  C30  C29  108.04  3.000
 FI8  O7   C30  C29  109.32  3.000
 FI8  C31  C30  C29  112.58  3.000
 FI8  H37  C31  H36  107.70  3.000
 FI8  H37  C31  H35  108.38  3.000
 FI8  H36  C31  H35  108.35  3.000
 FI8  H37  C31  C30  111.16  3.000
 FI8  H36  C31  C30  110.22  3.000
 FI8  H35  C31  C30  110.92  3.000
 FI8  C39  C34  C35  121.36  3.000
 FI8  C35  C34  C33  116.95  3.000
 FI8  C39  C34  C33  121.69  3.000
 FI8  O13  C35  C36  123.28  3.000
 FI8  O13  C35  C34  117.48  3.000
 FI8  C36  C35  C34  119.23  3.000
 FI8  CL1  C36  C37  119.24  3.000
 FI8  CL1  C36  C35  119.70  3.000
 FI8  C37  C36  C35  121.06  3.000
 FI8  O12  C37  C38  124.21  3.000
 FI8  C38  C37  C36  118.22  3.000
 FI8  O12  C37  C36  117.57  3.000
 FI8  CL2  C38  C39  120.74  3.000
 FI8  C39  C38  C37  122.27  3.000
 FI8  CL2  C38  C37  116.99  3.000
 FI8  C40  C39  C38  120.99  3.000
 FI8  C40  C39  C34  121.13  3.000
 FI8  C38  C39  C34  117.86  3.000
 FI8  H41  C4   C5   115.00  3.000
 FI8  H41  C4   C3   117.48  3.000
 FI8  C5   C4   C3   127.36  3.000
 FI8  H44  C40  H43  105.65  3.000
 FI8  H44  C40  C41  109.85  3.000
 FI8  H43  C40  C41  109.10  3.000
 FI8  H44  C40  C39  109.49  3.000
 FI8  H43  C40  C39  110.21  3.000
 FI8  C41  C40  C39  112.32  3.000
 FI8  H47  C41  H46  107.94  3.000
 FI8  H47  C41  H45  107.83  3.000
 FI8  H46  C41  H45  108.03  3.000
 FI8  H47  C41  C40  110.14  3.000
 FI8  H46  C41  C40  111.06  3.000
 FI8  H45  C41  C40  111.70  3.000
 FI8  H48  C42  O4   111.10  3.000
 FI8  H48  C42  O14  111.05  3.000
 FI8  O4   C42  O14  106.72  3.000
 FI8  H48  C42  C43  108.66  3.000
 FI8  O14  C42  C43  110.88  3.000
 FI8  O4   C42  C43  108.41  3.000
 FI8  H49  C43  O15  111.38  3.000
 FI8  H49  C43  C44  108.59  3.000
 FI8  O15  C43  C44  108.88  3.000
 FI8  H49  C43  C42  107.59  3.000
 FI8  C44  C43  C42  108.42  3.000
 FI8  O15  C43  C42  111.89  3.000
 FI8  H50  C44  O16  110.46  3.000
 FI8  H50  C44  C45  108.63  3.000
 FI8  O16  C44  C45  108.02  3.000
 FI8  H50  C44  C43  107.00  3.000
 FI8  C45  C44  C43  109.68  3.000
 FI8  O16  C44  C43  112.97  3.000
 FI8  H51  C45  O17  110.16  3.000
 FI8  H51  C45  C46  108.49  3.000
 FI8  O17  C45  C46  108.54  3.000
 FI8  H51  C45  C44  109.35  3.000
 FI8  O17  C45  C44  108.17  3.000
 FI8  C46  C45  C44  112.13  3.000
 FI8  O14  C46  C48  111.42  3.000
 FI8  C48  C46  C47  109.44  3.000
 FI8  O14  C46  C47  105.12  3.000
 FI8  C47  C46  C45  109.90  3.000
 FI8  C48  C46  C45  113.21  3.000
 FI8  O14  C46  C45  107.41  3.000
 FI8  H54  C47  H53  107.71  3.000
 FI8  H54  C47  H52  108.28  3.000
 FI8  H53  C47  H52  108.33  3.000
 FI8  H54  C47  C46  111.03  3.000
 FI8  H53  C47  C46  110.36  3.000
 FI8  H52  C47  C46  111.02  3.000
 FI8  H57  C48  H56  107.23  3.000
 FI8  H57  C48  H55  107.19  3.000
 FI8  H56  C48  H55  108.01  3.000
 FI8  H57  C48  C46  114.18  3.000
 FI8  H56  C48  C46  109.17  3.000
 FI8  H55  C48  C46  110.83  3.000
 FI8  H58  C5   C6   119.59  3.000
 FI8  H58  C5   C4   119.51  3.000
 FI8  C6   C5   C4   120.81  3.000
 FI8  H62  C51  H61  107.85  3.000
 FI8  H62  C51  H60  108.26  3.000
 FI8  H61  C51  H60  107.85  3.000
 FI8  H62  C51  C50  112.10  3.000
 FI8  H61  C51  C50  109.60  3.000
 FI8  H60  C51  C50  111.04  3.000
 FI8  H65  C52  H64  107.71  3.000
 FI8  H65  C52  H63  108.09  3.000
 FI8  H64  C52  H63  107.62  3.000
 FI8  H65  C52  C50  111.50  3.000
 FI8  H64  C52  C50  109.72  3.000
 FI8  H63  C52  C50  112.04  3.000
 FI8  H66  C6   C7   116.41  3.000
 FI8  H66  C6   C5   118.71  3.000
 FI8  C7   C6   C5   124.86  3.000
 FI8  H68  C7   H67  105.80  3.000
 FI8  H68  C7   C8   110.48  3.000
 FI8  H67  C7   C8   107.93  3.000
 FI8  H68  C7   C6   110.65  3.000
 FI8  H67  C7   C6   110.33  3.000
 FI8  C8   C7   C6   111.46  3.000
 FI8  H69  C8   O3   110.20  3.000
 FI8  H69  C8   C9   106.40  3.000
 FI8  O3   C8   C9   110.22  3.000
 FI8  H69  C8   C7   106.65  3.000
 FI8  C9   C8   C7   112.50  3.000
 FI8  O3   C8   C7   110.71  3.000
 FI8  C8   C9   C21  113.61  3.000
 FI8  C21  C9   C10  124.75  3.000
 FI8  C8   C9   C10  121.62  3.000
 FI8  C2   O1   C18  120.24  3.000
 FI8  C33  O10  C29  120.77  3.000
 FI8  H70  O12  C37  111.32  3.000
 FI8  H71  O13  C35  111.80  3.000
 FI8  C46  O14  C42  116.93  3.000
 FI8  H72  O15  C43  107.84  3.000
 FI8  H73  O16  C44  108.57  3.000
 FI8  C49  O17  C45  120.24  3.000
 FI8  H74  O3   C8   108.12  3.000
 FI8  C42  O4   C12  117.35  3.000
 FI8  H75  O5A  C19  108.40  3.000
 FI8  C26  O6   C1   115.24  3.000
 FI8  C30  O7   C26  113.59  3.000
 FI8  H76  O8   C28  108.64  3.000
 FI8  C32  O9   C27  116.41  3.000
 FI8  H17  C21  H16  107.80  3.000
 FI8  H17  C21  H15  106.95  3.000
 FI8  H16  C21  H15  106.82  3.000
 FI8  H17  C21  C9   111.51  3.000
 FI8  H16  C21  C9   112.76  3.000
 FI8  H15  C21  C9   110.71  3.000
 FI8  O18  C49  O17  124.18  3.000
 FI8  O18  C49  C50  124.92  3.000
 FI8  O17  C49  C50  110.90  3.000
 FI8  H40  C32  H39  108.43  3.000
 FI8  H40  C32  H38  108.13  3.000
 FI8  H39  C32  H38  108.26  3.000
 FI8  H40  C32  O9   107.38  3.000
 FI8  H39  C32  O9   112.88  3.000
 FI8  H38  C32  O9   111.62  3.000
 FI8  O11  C33  O10  125.58  3.000
 FI8  O11  C33  C34  123.96  3.000
 FI8  O10  C33  C34  110.44  3.000
 FI8  H59  C50  C52  109.05  3.000
 FI8  H59  C50  C51  107.97  3.000
 FI8  C52  C50  C51  111.38  3.000
 FI8  H59  C50  C49  107.47  3.000
 FI8  C51  C50  C49  109.42  3.000
 FI8  C52  C50  C49  111.42  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
 FI8  CONST_01  C37  C38  C39  C34     0.00   0.0  0
 FI8  CONST_02  C37  C36  C35  C34     0.00   0.0  0
 FI8  CONST_03  C38  C37  C36  C35     0.00   0.0  0
 FI8  CONST_04  C38  C39  C34  C35     0.00   0.0  0
 FI8  CONST_05  C39  C38  C37  C36     0.00   0.0  0
 FI8  CONST_06  C39  C34  C35  C36     0.00   0.0  0
 FI8  CONST_07  C38  C39  C34  C33   180.00   0.0  0
 FI8  CONST_08  C36  C35  C34  C33   180.00   0.0  0
 FI8  CONST_09  CL2  C38  C39  C34   180.00   0.0  0
 FI8  CONST_10  CL1  C36  C35  C34   180.00   0.0  0
 FI8  CONST_11  O12  C37  C36  C35   180.00   0.0  0
 FI8  CONST_12  C40  C39  C34  C35   180.00   0.0  0
 FI8  CONST_13  CL2  C38  C37  C36   180.00   0.0  0
 FI8  CONST_14  C40  C39  C38  C37   180.00   0.0  0
 FI8  CONST_15  O13  C35  C36  C37   180.00   0.0  0
 FI8  CONST_16  CL1  C36  C37  C38   180.00   0.0  0
 FI8  CONST_17  O12  C37  C38  C39   180.00   0.0  0
 FI8  CONST_18  O13  C35  C34  C39   180.00   0.0  0
 FI8  Var_01    C8   C9   C10  C11   168.33   0.0  0
 FI8  Var_02    C15  C14  C13  C12   172.98   0.0  0
 FI8  Var_03    C17  C16  C15  C14   176.43   0.0  0
 FI8  Var_04    C5   C4   C3   C2   -170.07   0.0  0
 FI8  Var_05    C7   C6   C5   C4   -175.31   0.0  0
 FI8  Var_06    C16  C15  C14  C13  -145.54  30.0  1
 FI8  Var_07    C18  C17  C16  C15   105.15  30.0  1
 FI8  Var_08    C3   C2   O1   C18  -158.83  30.0  1
 FI8  Var_09    C6   C5   C4   C3    177.30  30.0  1
 FI8  Var_10    O1   C2   C3   C4    150.94  30.0  1
 FI8  Var_11    C45  C46  O14  C42    57.65  30.0  1
 FI8  Var_12    C8   C7   C6   C5    136.06  30.0  1
 FI8  Var_13    H58  C5   C6   C7      1.26   0.0  0
 FI8  Var_14    H3   C10  C9   C8     -4.05   0.0  0
 FI8  Var_15    O6   C1   C3   C2    -60.19  30.0  2
 FI8  Var_16    C3   C1   O6   C26   161.86  30.0  2
 FI8  Var_17    C34  C33  O10  C29  -178.85  30.0  1
 FI8  Var_18    C41  C40  C39  C34   -97.83  30.0  2
 FI8  Var_19    O10  C33  C34  C35  -100.39  30.0  2
 FI8  Var_20    H15  C21  C9   C10  -104.57  30.0  3
 FI8  Var_21    H23  C24  C13  C12   -17.70  30.0  3
 FI8  Var_22    H26  C25  C15  C14    38.65  30.0  3
 FI8  Var_23    H55  C48  C46  C45    70.23  30.0  3
 FI8  Var_24    H52  C47  C46  C45    57.06  30.0  3
 FI8  Var_25    O18  C49  O17  C45     8.94  30.0  3
 FI8  Var_26    H20  C23  C22  C11    54.42  30.0  3
 FI8  Var_27    H38  C32  O9   C27   -43.57  30.0  3
 FI8  Var_28    H45  C41  C40  C39   -59.72  30.0  3
 FI8  Var_29    O17  C49  C50  C51    69.86  30.0  1
 FI8  Var_30    H63  C52  C50  C49    57.33  30.0  3
 FI8  Var_31    H60  C51  C50  C49    58.93  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
 FI8  chir_01  C11  C22  C10  C12  negativ
 FI8  chir_02  C12  O4   C11  C13  positiv
 FI8  chir_03  C18  O1   C17  C19  negativ
 FI8  chir_04  C19  O5A  C18  C20  negativ
 FI8  chir_05  C26  O7   C27  O6   positiv
 FI8  chir_06  C27  O9   C28  C26  negativ
 FI8  chir_07  C28  O8   C27  C29  positiv
 FI8  chir_08  C29  O10  C30  C28  positiv
 FI8  chir_09  C30  O7   C29  C31  negativ
 FI8  chir_10  C42  O4   C43  O14  negativ
 FI8  chir_11  C43  O15  C42  C44  positiv
 FI8  chir_12  C44  O16  C43  C45  positiv
 FI8  chir_13  C45  O17  C44  C46  negativ
 FI8  chir_14  C8   O3   C7   C9   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
 FI8  plan-1  C34  0.020
 FI8  plan-1  C35  0.020
 FI8  plan-1  C36  0.020
 FI8  plan-1  C37  0.020
 FI8  plan-1  C38  0.020
 FI8  plan-1  C39  0.020
 FI8  plan-1  C40  0.020
 FI8  plan-1  O12  0.020
 FI8  plan-1  O13  0.020
 FI8  plan-1  CL1  0.020
 FI8  plan-1  CL2  0.020
 FI8  plan-1  C33  0.020
 FI8  plan-2  C34  0.020
 FI8  plan-2  O10  0.020
 FI8  plan-2  O11  0.020
 FI8  plan-2  C33  0.020
 FI8  plan-3  C10  0.020
 FI8  plan-3  C11  0.020
 FI8  plan-3  C8   0.020
 FI8  plan-3  C9   0.020
 FI8  plan-3  H3   0.020
 FI8  plan-3  C21  0.020
 FI8  plan-4  C4   0.020
 FI8  plan-4  C5   0.020
 FI8  plan-4  C6   0.020
 FI8  plan-4  C7   0.020
 FI8  plan-4  H58  0.020
 FI8  plan-4  H66  0.020
 FI8  plan-5  C1   0.020
 FI8  plan-5  C2   0.020
 FI8  plan-5  C3   0.020
 FI8  plan-5  C4   0.020
 FI8  plan-5  C5   0.020
 FI8  plan-5  H41  0.020
 FI8  plan-6  C12  0.020
 FI8  plan-6  C13  0.020
 FI8  plan-6  C14  0.020
 FI8  plan-6  C15  0.020
 FI8  plan-6  C24  0.020
 FI8  plan-6  H6   0.020
 FI8  plan-7  C2   0.020
 FI8  plan-7  C3   0.020
 FI8  plan-7  O1   0.020
 FI8  plan-7  O2   0.020
 FI8  plan-8  C14  0.020
 FI8  plan-8  C15  0.020
 FI8  plan-8  C16  0.020
 FI8  plan-8  C17  0.020
 FI8  plan-8  C25  0.020
 FI8  plan-8  H7   0.020
 FI8  plan-9  O17  0.020
 FI8  plan-9  C49  0.020
 FI8  plan-9  C50  0.020
 FI8  plan-9  O18  0.020

