# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 13:06:54 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: "(4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](CCC(=O)c1[nH]ccc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4
#
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
 8FF  8FF  "(4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one"
  ligand  86  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8FF
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
 8FF  O3   O  O     0  -0.435   6.9656   1.7922  -0.3433
 8FF  C25  C  C     0   0.350   5.8195   2.2059  -0.2821
 8FF  C26  C  CR5   0   0.249   5.5353   3.6265  -0.4156
 8FF  N1   N  NR15  0  -0.606   6.5389   4.5356  -0.6044
 8FF  C29  C  CR15  0  -0.034   6.0285   5.7765  -0.6967
 8FF  C28  C  CR15  0  -0.351   4.6551   5.6918  -0.5656
 8FF  C27  C  CR15  0  -0.363   4.3439   4.3329  -0.3881
 8FF  C24  C  CH2   0  -0.593   4.6358   1.2967  -0.0630
 8FF  C23  C  CH2   0  -0.414   4.9723  -0.1859  -0.0927
 8FF  C22  C  CH1   0  -0.229   3.7809  -1.0970   0.2304
 8FF  C30  C  CH2   0  -0.424   4.2648  -2.5391   0.4408
 8FF  C31  C  CH2   0  -0.410   4.9521  -2.7677   1.7835
 8FF  C32  C  CH2   0  -0.418   5.4890  -4.1845   1.9462
 8FF  C33  C  CH3   0  -0.662   6.1383  -4.4204   3.3033
 8FF  C20  C  CH1   0  -0.238   2.6483  -0.9996  -0.8202
 8FF  C21  C  CH3   0  -0.683   3.0603  -1.6576  -2.1361
 8FF  C17  C  CH1   0  -0.171   1.3210  -1.5309  -0.2589
 8FF  C13  C  CT    0  -0.060   0.0579  -1.4612  -1.1541
 8FF  C18  C  CH3   0  -0.682  -0.0764  -0.0815  -1.8038
 8FF  C12  C  CH2   0  -0.416  -0.0928  -2.5712  -2.1965
 8FF  C11  C  CH2   0  -0.435  -1.4977  -2.5955  -2.7986
 8FF  C9   C  CH2   0  -0.504  -2.6030  -2.6655  -1.7394
 8FF  C16  C  CH2   0  -0.447   0.8930  -0.7747   1.0268
 8FF  C15  C  CH2   0  -0.456  -0.6472  -0.7482   1.0524
 8FF  C14  C  CH1   0  -0.242  -1.0434  -1.6759  -0.0849
 8FF  C8   C  C     0   0.158  -2.4227  -1.6274  -0.6645
 8FF  C7   C  C1    0  -0.369  -3.3622  -0.7648  -0.2452
 8FF  C6   C  C1    0  -0.328  -4.7206  -0.6550  -0.7459
 8FF  C5   C  C     0   0.114  -5.6572   0.2106  -0.3275
 8FF  C10  C  CH2   0  -0.511  -7.0370   0.2109  -0.9174
 8FF  C4   C  CH2   0  -0.527  -5.4753   1.2287   0.7611
 8FF  C3   C  CH1   0   0.049  -6.5132   1.0157   1.8697
 8FF  O1   O  OH1   0  -0.665  -6.3164   2.0069   2.8451
 8FF  C2   C  C     0   0.067  -7.8936   1.0228   1.2613
 8FF  C19  C  C2    0  -0.604  -8.8510   1.8769   1.6058
 8FF  C1   C  CH1   0  -0.003  -8.0954   0.0036   0.1663
 8FF  O2   O  OH1   0  -0.664  -7.9495  -1.3157   0.6540
 8FF  H1   H  HNR5  0   0.414   7.5177   4.3021  -0.6635
 8FF  H2   H  HCR5  0   0.281   6.6636   6.6334  -0.8514
 8FF  H3   H  HCR5  0   0.256   3.9639   6.5182  -0.5970
 8FF  H4   H  HCR5  0   0.257   3.3594   3.9116  -0.2554
 8FF  H5   H  HCH2  0   0.269   4.1880   1.5641   0.9015
 8FF  H6   H  HCH2  0   0.263   3.8768   1.5468  -0.8090
 8FF  H7   H  HCH2  0   0.221   5.3929  -0.4528  -1.0663
 8FF  H8   H  HCH2  0   0.233   5.7629  -0.3788   0.6350
 8FF  H9   H  HCH1  0   0.226   3.3750  -0.7499   1.1885
 8FF  H10  H  HCH2  0   0.223   3.4225  -3.2339   0.3684
 8FF  H11  H  HCH2  0   0.210   4.9503  -2.8144  -0.3683
 8FF  H12  H  HCH2  0   0.210   5.7758  -2.0584   1.9141
 8FF  H13  H  HCH2  0   0.207   4.2385  -2.5557   2.5880
 8FF  H14  H  HCH2  0   0.210   4.6736  -4.9002   1.8015
 8FF  H15  H  HCH2  0   0.210   6.2155  -4.3889   1.1535
 8FF  H16  H  HCH3  0   0.215   6.9659  -3.7284   3.4704
 8FF  H17  H  HCH3  0   0.216   5.4214  -4.2758   4.1137
 8FF  H18  H  HCH3  0   0.225   6.5326  -5.4337   3.3883
 8FF  H19  H  HCH1  0   0.219   2.4874   0.0660  -1.0207
 8FF  H20  H  HCH3  0   0.218   3.0424  -2.7466  -2.0669
 8FF  H21  H  HCH3  0   0.232   2.3976  -1.3731  -2.9520
 8FF  H22  H  HCH3  0   0.232   4.0681  -1.3636  -2.4346
 8FF  H23  H  HCH1  0   0.213   1.4535  -2.5913  -0.0051
 8FF  H24  H  HCH3  0   0.230   0.6576   0.0529  -2.6003
 8FF  H25  H  HCH3  0   0.236  -1.0638   0.0662  -2.2422
 8FF  H26  H  HCH3  0   0.231   0.0746   0.7264  -1.0857
 8FF  H27  H  HCH2  0   0.231   0.6365  -2.4672  -3.0013
 8FF  H28  H  HCH2  0   0.211   0.1136  -3.5357  -1.7178
 8FF  H29  H  HCH2  0   0.222  -1.6478  -1.7090  -3.4205
 8FF  H30  H  HCH2  0   0.233  -1.5919  -3.4527  -3.4695
 8FF  H31  H  HCH2  0   0.244  -3.5778  -2.6016  -2.2232
 8FF  H32  H  HCH2  0   0.231  -2.5609  -3.6521  -1.2613
 8FF  H33  H  HCH2  0   0.232   1.2983  -1.2548   1.9185
 8FF  H34  H  HCH2  0   0.221   1.2955   0.2422   1.0167
 8FF  H35  H  HCH2  0   0.234  -1.0582  -1.0725   2.0096
 8FF  H36  H  HCH2  0   0.222  -1.0162   0.2651   0.8798
 8FF  H37  H  HCH1  0   0.231  -0.8975  -2.7088   0.2711
 8FF  H38  H  H     0   0.228  -3.0903  -0.0856   0.5552
 8FF  H39  H  H     0   0.230  -5.0110  -1.3375  -1.5384
 8FF  H40  H  HCH2  0   0.248  -7.2399   1.1785  -1.3894
 8FF  H41  H  HCH2  0   0.252  -7.1407  -0.5540  -1.6908
 8FF  H42  H  HCH2  0   0.256  -4.4764   1.2024   1.1969
 8FF  H43  H  HCH2  0   0.244  -5.6210   2.2331   0.3443
 8FF  H44  H  HCH1  0   0.220  -6.3340   0.0172   2.2935
 8FF  H45  H  HOH1  0   0.454  -6.8648   1.7971   3.6079
 8FF  H46  H  H     0   0.240  -9.8225   1.8472   1.1277
 8FF  H47  H  H     0   0.238  -8.7127   2.6356   2.3646
 8FF  H48  H  HCH1  0   0.226  -9.0894   0.1492  -0.2767
 8FF  H49  H  HOH1  0   0.451  -8.6297  -1.4638   1.3189

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
 8FF  C19  C2   double    1.328  0.020  1.328
 8FF  O2   C1   single    1.414  0.020  1.414
 8FF  C2   C1   single    1.509  0.020  1.509
 8FF  C2   C3   single    1.509  0.020  1.509
 8FF  C1   C10  single    1.529  0.020  1.529
 8FF  C3   O1   single    1.405  0.020  1.405
 8FF  C3   C4   single    1.534  0.020  1.534
 8FF  C10  C5   single    1.501  0.020  1.501
 8FF  C4   C5   single    1.502  0.020  1.502
 8FF  C5   C6   double    1.342  0.020  1.342
 8FF  C6   C7   single    1.452  0.020  1.452
 8FF  C7   C8   double    1.343  0.020  1.343
 8FF  C8   C14  single    1.497  0.020  1.497
 8FF  C8   C9   single    1.505  0.020  1.505
 8FF  C15  C14  single    1.520  0.020  1.520
 8FF  C15  C16  single    1.541  0.020  1.541
 8FF  C18  C13  single    1.531  0.020  1.531
 8FF  C14  C13  single    1.550  0.020  1.550
 8FF  C9   C11  single    1.532  0.020  1.532
 8FF  C16  C17  single    1.552  0.020  1.552
 8FF  C13  C17  single    1.550  0.020  1.550
 8FF  C13  C12  single    1.530  0.020  1.530
 8FF  C11  C12  single    1.529  0.020  1.529
 8FF  C17  C20  single    1.536  0.020  1.536
 8FF  C24  C25  single    1.509  0.020  1.509
 8FF  C24  C23  single    1.521  0.020  1.521
 8FF  C25  O3   double    1.220  0.020  1.220
 8FF  C25  C26  single    1.455  0.020  1.455
 8FF  C20  C22  single    1.548  0.020  1.548
 8FF  C20  C21  single    1.528  0.020  1.528
 8FF  C27  C26  aromatic  1.385  0.020  1.385
 8FF  C27  C28  aromatic  1.405  0.020  1.405
 8FF  C26  N1   aromatic  1.367  0.020  1.367
 8FF  C28  C29  aromatic  1.382  0.020  1.382
 8FF  C22  C23  single    1.534  0.020  1.534
 8FF  C22  C30  single    1.536  0.020  1.536
 8FF  N1   C29  aromatic  1.345  0.020  1.345
 8FF  C32  C33  single    1.523  0.020  1.523
 8FF  C32  C31  single    1.524  0.020  1.524
 8FF  C31  C30  single    1.526  0.020  1.526
 8FF  N1   H1   single    0.860  0.020  1.020
 8FF  C29  H2   single    0.930  0.020  1.080
 8FF  C28  H3   single    0.930  0.020  1.080
 8FF  C27  H4   single    0.930  0.020  1.080
 8FF  C24  H5   single    0.970  0.020  1.090
 8FF  C24  H6   single    0.970  0.020  1.090
 8FF  C23  H7   single    0.970  0.020  1.090
 8FF  C23  H8   single    0.970  0.020  1.090
 8FF  C22  H9   single    0.970  0.020  1.090
 8FF  C30  H10  single    0.970  0.020  1.090
 8FF  C30  H11  single    0.970  0.020  1.090
 8FF  C31  H12  single    0.970  0.020  1.090
 8FF  C31  H13  single    0.970  0.020  1.090
 8FF  C32  H14  single    0.970  0.020  1.090
 8FF  C32  H15  single    0.970  0.020  1.090
 8FF  C33  H16  single    0.970  0.020  1.090
 8FF  C33  H17  single    0.970  0.020  1.090
 8FF  C33  H18  single    0.970  0.020  1.090
 8FF  C20  H19  single    0.970  0.020  1.090
 8FF  C21  H20  single    0.970  0.020  1.090
 8FF  C21  H21  single    0.970  0.020  1.090
 8FF  C21  H22  single    0.970  0.020  1.090
 8FF  C17  H23  single    0.970  0.020  1.090
 8FF  C18  H24  single    0.970  0.020  1.090
 8FF  C18  H25  single    0.970  0.020  1.090
 8FF  C18  H26  single    0.970  0.020  1.090
 8FF  C12  H27  single    0.970  0.020  1.090
 8FF  C12  H28  single    0.970  0.020  1.090
 8FF  C11  H29  single    0.970  0.020  1.090
 8FF  C11  H30  single    0.970  0.020  1.090
 8FF  C9   H31  single    0.970  0.020  1.090
 8FF  C9   H32  single    0.970  0.020  1.090
 8FF  C16  H33  single    0.970  0.020  1.090
 8FF  C16  H34  single    0.970  0.020  1.090
 8FF  C15  H35  single    0.970  0.020  1.090
 8FF  C15  H36  single    0.970  0.020  1.090
 8FF  C14  H37  single    0.970  0.020  1.090
 8FF  C7   H38  single    0.930  0.020  1.080
 8FF  C6   H39  single    0.930  0.020  1.080
 8FF  C10  H40  single    0.970  0.020  1.090
 8FF  C10  H41  single    0.970  0.020  1.090
 8FF  C4   H42  single    0.970  0.020  1.090
 8FF  C4   H43  single    0.970  0.020  1.090
 8FF  C3   H44  single    0.970  0.020  1.090
 8FF  O1   H45  single    0.850  0.020  0.980
 8FF  C19  H46  single    0.930  0.020  1.080
 8FF  C19  H47  single    0.930  0.020  1.080
 8FF  C1   H48  single    0.970  0.020  1.090
 8FF  O2   H49  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
 8FF  C24  C25  C26  116.65  3.000
 8FF  C26  C25  O3   120.66  3.000
 8FF  C24  C25  O3   122.69  3.000
 8FF  C27  C26  N1   107.15  3.000
 8FF  N1   C26  C25  121.24  3.000
 8FF  C27  C26  C25  131.61  3.000
 8FF  H1   N1   C29  125.32  3.000
 8FF  H1   N1   C26  124.53  3.000
 8FF  C29  N1   C26  110.15  3.000
 8FF  H2   C29  C28  130.39  3.000
 8FF  H2   C29  N1   121.31  3.000
 8FF  C28  C29  N1   108.30  3.000
 8FF  H3   C28  C27  127.09  3.000
 8FF  H3   C28  C29  125.97  3.000
 8FF  C27  C28  C29  106.94  3.000
 8FF  H4   C27  C28  126.53  3.000
 8FF  H4   C27  C26  126.01  3.000
 8FF  C28  C27  C26  107.46  3.000
 8FF  H6   C24  H5   105.13  3.000
 8FF  H6   C24  C23  111.31  3.000
 8FF  H5   C24  C23  110.20  3.000
 8FF  H6   C24  C25  107.92  3.000
 8FF  H5   C24  C25  107.53  3.000
 8FF  C23  C24  C25  114.28  3.000
 8FF  H8   C23  H7   105.77  3.000
 8FF  H8   C23  C22  108.48  3.000
 8FF  H7   C23  C22  109.95  3.000
 8FF  H8   C23  C24  108.64  3.000
 8FF  H7   C23  C24  109.91  3.000
 8FF  C22  C23  C24  113.77  3.000
 8FF  H9   C22  C20  107.59  3.000
 8FF  H9   C22  C30  107.10  3.000
 8FF  C20  C22  C30  112.50  3.000
 8FF  H9   C22  C23  106.46  3.000
 8FF  C30  C22  C23  109.99  3.000
 8FF  C20  C22  C23  112.82  3.000
 8FF  H11  C30  H10  105.85  3.000
 8FF  H11  C30  C31  109.30  3.000
 8FF  H10  C30  C31  108.05  3.000
 8FF  H11  C30  C22  109.39  3.000
 8FF  H10  C30  C22  110.16  3.000
 8FF  C31  C30  C22  113.78  3.000
 8FF  H13  C31  H12  106.08  3.000
 8FF  H13  C31  C32  109.33  3.000
 8FF  H12  C31  C32  108.94  3.000
 8FF  H13  C31  C30  108.89  3.000
 8FF  H12  C31  C30  110.29  3.000
 8FF  C32  C31  C30  113.08  3.000
 8FF  H15  C32  H14  106.06  3.000
 8FF  H15  C32  C33  109.49  3.000
 8FF  H14  C32  C33  109.52  3.000
 8FF  H15  C32  C31  109.28  3.000
 8FF  H14  C32  C31  109.35  3.000
 8FF  C33  C32  C31  112.91  3.000
 8FF  H18  C33  H17  107.61  3.000
 8FF  H18  C33  H16  107.63  3.000
 8FF  H17  C33  H16  107.47  3.000
 8FF  H18  C33  C32  111.57  3.000
 8FF  H17  C33  C32  111.17  3.000
 8FF  H16  C33  C32  111.19  3.000
 8FF  H19  C20  C17  106.04  3.000
 8FF  H19  C20  C21  107.50  3.000
 8FF  C17  C20  C21  113.50  3.000
 8FF  H19  C20  C22  107.02  3.000
 8FF  C21  C20  C22  111.11  3.000
 8FF  C17  C20  C22  111.25  3.000
 8FF  H22  C21  H21  106.66  3.000
 8FF  H22  C21  H20  107.53  3.000
 8FF  H21  C21  H20  107.35  3.000
 8FF  H22  C21  C20  111.62  3.000
 8FF  H21  C21  C20  111.64  3.000
 8FF  H20  C21  C20  111.76  3.000
 8FF  H23  C17  C16  108.20  3.000
 8FF  H23  C17  C13  105.98  3.000
 8FF  C16  C17  C13  103.41  3.000
 8FF  H23  C17  C20  108.31  3.000
 8FF  C13  C17  C20  118.53  3.000
 8FF  C16  C17  C20  111.87  3.000
 8FF  C14  C13  C12  107.42  3.000
 8FF  C12  C13  C18  110.86  3.000
 8FF  C14  C13  C18  110.81  3.000
 8FF  C12  C13  C17  116.18  3.000
 8FF  C14  C13  C17  100.04  3.000
 8FF  C18  C13  C17  110.93  3.000
 8FF  H26  C18  H25  106.83  3.000
 8FF  H26  C18  H24  107.21  3.000
 8FF  H25  C18  H24  107.39  3.000
 8FF  H26  C18  C13  112.07  3.000
 8FF  H25  C18  C13  111.85  3.000
 8FF  H24  C18  C13  111.20  3.000
 8FF  H28  C12  H27  106.26  3.000
 8FF  H28  C12  C11  109.33  3.000
 8FF  H27  C12  C11  108.98  3.000
 8FF  H28  C12  C13  108.80  3.000
 8FF  H27  C12  C13  111.56  3.000
 8FF  C11  C12  C13  111.74  3.000
 8FF  H30  C11  H29  105.97  3.000
 8FF  H30  C11  C9   109.05  3.000
 8FF  H29  C11  C9   109.35  3.000
 8FF  H30  C11  C12  109.48  3.000
 8FF  H29  C11  C12  109.71  3.000
 8FF  C9   C11  C12  113.04  3.000
 8FF  H32  C9   H31  106.29  3.000
 8FF  H32  C9   C8   107.72  3.000
 8FF  H31  C9   C8   112.56  3.000
 8FF  H32  C9   C11  108.34  3.000
 8FF  H31  C9   C11  109.60  3.000
 8FF  C8   C9   C11  112.07  3.000
 8FF  H34  C16  H33  106.26  3.000
 8FF  H34  C16  C15  110.61  3.000
 8FF  H33  C16  C15  111.43  3.000
 8FF  H34  C16  C17  110.12  3.000
 8FF  H33  C16  C17  111.12  3.000
 8FF  C15  C16  C17  107.33  3.000
 8FF  H36  C15  H35  106.69  3.000
 8FF  H36  C15  C14  111.09  3.000
 8FF  H35  C15  C14  112.14  3.000
 8FF  H36  C15  C16  110.55  3.000
 8FF  H35  C15  C16  112.71  3.000
 8FF  C14  C15  C16  103.74  3.000
 8FF  H37  C14  C8   106.10  3.000
 8FF  H37  C14  C15  107.20  3.000
 8FF  C8   C14  C15  120.66  3.000
 8FF  H37  C14  C13  104.99  3.000
 8FF  C15  C14  C13  104.26  3.000
 8FF  C8   C14  C13  112.53  3.000
 8FF  C7   C8   C14  123.01  3.000
 8FF  C14  C8   C9   111.38  3.000
 8FF  C7   C8   C9   125.61  3.000
 8FF  H38  C7   C6   116.22  3.000
 8FF  H38  C7   C8   117.22  3.000
 8FF  C6   C7   C8   126.56  3.000
 8FF  H39  C6   C5   116.51  3.000
 8FF  H39  C6   C7   117.03  3.000
 8FF  C5   C6   C7   126.45  3.000
 8FF  C4   C5   C10  113.34  3.000
 8FF  C4   C5   C6   125.36  3.000
 8FF  C10  C5   C6   121.28  3.000
 8FF  H41  C10  H40  107.20  3.000
 8FF  H41  C10  C1   109.94  3.000
 8FF  H40  C10  C1   107.27  3.000
 8FF  H41  C10  C5   111.43  3.000
 8FF  H40  C10  C5   109.87  3.000
 8FF  C1   C10  C5   110.97  3.000
 8FF  H43  C4   H42  107.19  3.000
 8FF  H43  C4   C3   108.17  3.000
 8FF  H42  C4   C3   109.14  3.000
 8FF  H43  C4   C5   109.22  3.000
 8FF  H42  C4   C5   112.61  3.000
 8FF  C3   C4   C5   110.36  3.000
 8FF  H44  C3   C2   107.99  3.000
 8FF  H44  C3   O1   110.51  3.000
 8FF  C2   C3   O1   113.89  3.000
 8FF  H44  C3   C4   107.13  3.000
 8FF  O1   C3   C4   108.01  3.000
 8FF  C2   C3   C4   109.09  3.000
 8FF  H45  O1   C3   108.46  3.000
 8FF  C1   C2   C19  121.73  3.000
 8FF  C1   C2   C3   114.31  3.000
 8FF  C19  C2   C3   123.91  3.000
 8FF  H47  C19  H46  116.32  3.000
 8FF  H47  C19  C2   122.73  3.000
 8FF  H46  C19  C2   120.95  3.000
 8FF  H48  C1   O2   110.87  3.000
 8FF  H48  C1   C2   108.92  3.000
 8FF  O2   C1   C2   111.47  3.000
 8FF  H48  C1   C10  108.83  3.000
 8FF  C2   C1   C10  109.27  3.000
 8FF  O2   C1   C10  107.43  3.000
 8FF  H49  O2   C1   107.99  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
 8FF  CONST_01  C29  C28  C27  C26     0.00   0.0  0
 8FF  CONST_02  C28  C29  N1   C26     0.00   0.0  0
 8FF  CONST_03  C28  C27  C26  N1      0.00   0.0  0
 8FF  CONST_04  C27  C28  C29  N1      0.00   0.0  0
 8FF  CONST_05  C27  C26  N1   C29     0.00   0.0  0
 8FF  CONST_06  C28  C27  C26  C25   180.00   0.0  0
 8FF  CONST_07  C29  N1   C26  C25   180.00   0.0  0
 8FF  CONST_08  H3   C28  C27  C26   180.00   0.0  0
 8FF  CONST_09  H2   C29  N1   C26   180.00   0.0  0
 8FF  CONST_10  H4   C27  C26  N1    180.00   0.0  0
 8FF  CONST_11  H1   N1   C29  C28   180.00   0.0  0
 8FF  Var_01    C14  C15  C16  C17     8.89  30.0  1
 8FF  Var_02    C9   C11  C12  C13   -53.24  30.0  1
 8FF  Var_03    C8   C9   C11  C12    49.90  30.0  1
 8FF  Var_04    C14  C8   C9   C11   -51.90  30.0  1
 8FF  Var_05    C3   C4   C5   C10    56.43  30.0  1
 8FF  Var_06    C1   C10  C5   C4    -55.96  30.0  1
 8FF  Var_07    C27  C26  C25  O3    179.74  30.0  2
 8FF  Var_08    C6   C7   C8   C9     -0.51  30.0  2
 8FF  Var_09    C5   C6   C7   C8   -179.82  30.0  1
 8FF  Var_10    C10  C5   C6   C7   -179.20  30.0  2
 8FF  Var_11    H46  C19  C2   C3    179.20  30.0  2
 8FF  Var_12    C23  C24  C25  C26   173.23  30.0  1
 8FF  Var_13    C22  C23  C24  C25   175.87  30.0  3
 8FF  Var_14    C32  C31  C30  C22  -177.05  30.0  1
 8FF  Var_15    C33  C32  C31  C30  -178.33  30.0  1
 8FF  Var_16    H16  C33  C32  C31   -58.66  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
 8FF  chir_01  C22  C20  C23  C30  positiv
 8FF  chir_02  C20  C21  C22  C17  positiv
 8FF  chir_03  C17  C20  C13  C16  positiv
 8FF  chir_04  C13  C14  C17  C12  negativ
 8FF  chir_05  C14  C8   C15  C13  positiv
 8FF  chir_06  C3   O1   C4   C2   positiv
 8FF  chir_07  C1   O2   C10  C2   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
 8FF  plan-1  C25  0.020
 8FF  plan-1  C26  0.020
 8FF  plan-1  N1   0.020
 8FF  plan-1  C29  0.020
 8FF  plan-1  C28  0.020
 8FF  plan-1  C27  0.020
 8FF  plan-1  H1   0.020
 8FF  plan-1  H2   0.020
 8FF  plan-1  H3   0.020
 8FF  plan-1  H4   0.020
 8FF  plan-2  O3   0.020
 8FF  plan-2  C25  0.020
 8FF  plan-2  C26  0.020
 8FF  plan-2  C24  0.020

