# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:06:38 2022
#   Inital geometry file: a 219 line input string
#   Ligand name: (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[C@H]3CC[C@H]4C(/CCC[C@]34C)=C/C=C5\C[C@@H](O)C(=C)[C@H](O)C5
#
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
 AKX  AKX  "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol"
  ligand  94  42  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AKX
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
 AKX  O3   O  OH1   0  -0.660    6.2623   0.8851   0.6902
 AKX  C25  C  CT    0   0.275    5.8875   0.1890  -0.4807
 AKX  C27  C  CH2   0  -0.565    6.8986   0.4726  -1.6182
 AKX  C34  C  CR6   0   0.157    8.3116   0.0487  -1.3398
 AKX  C39  C  CR16  0  -0.313    8.8123  -1.1474  -1.8516
 AKX  C38  C  CR16  0  -0.243   10.1131  -1.5546  -1.5859
 AKX  C37  C  CR16  0  -0.275   10.9419  -0.7650  -0.8003
 AKX  C36  C  CR16  0  -0.243   10.4593   0.4339  -0.2904
 AKX  C35  C  CR16  0  -0.306    9.1577   0.8351  -0.5584
 AKX  C26  C  CH2   0  -0.527    5.9362  -1.3079  -0.1284
 AKX  C28  C  CR6   0   0.137    4.8724  -1.7784   0.8211
 AKX  C33  C  CR16  0  -0.300    3.7093  -2.3783   0.3435
 AKX  C32  C  CR16  0  -0.236    2.6929  -2.7615   1.2082
 AKX  C31  C  CR16  0  -0.270    2.8322  -2.5639   2.5751
 AKX  C30  C  CR16  0  -0.246    3.9992  -1.9919   3.0670
 AKX  C29  C  CR16  0  -0.291    5.0091  -1.6046   2.1975
 AKX  C24  C  CH2   0  -0.482    4.4925   0.6174  -0.9827
 AKX  C23  C  CH2   0  -0.422    3.4807   1.0435   0.0790
 AKX  C22  C  CH2   0  -0.401    2.1059   1.2772  -0.5398
 AKX  C20  C  CH1   0  -0.232    0.9603   1.4654   0.4648
 AKX  C21  C  CH3   0  -0.674    1.2534   2.6364   1.3989
 AKX  C17  C  CH1   0  -0.162   -0.3591   1.6105  -0.3071
 AKX  C13  C  CT    0  -0.065   -1.6730   1.8822   0.4640
 AKX  C18  C  CH3   0  -0.673   -1.8184   0.9369   1.6580
 AKX  C12  C  CH2   0  -0.418   -1.9121   3.3350   0.8830
 AKX  C11  C  CH2   0  -0.432   -3.3596   3.5821   1.3084
 AKX  C9   C  CH2   0  -0.505   -4.3787   3.1258   0.2581
 AKX  C16  C  CH2   0  -0.442   -0.6831   0.3481  -1.1524
 AKX  C15  C  CH2   0  -0.455   -2.2177   0.2191  -1.2106
 AKX  C14  C  CH1   0  -0.244   -2.7043   1.5421  -0.6422
 AKX  C8   C  C     0   0.158   -4.1183   1.7117  -0.1834
 AKX  C7   C  C1    0  -0.370   -5.0127   0.7102  -0.1733
 AKX  C6   C  C1    0  -0.330   -6.4002   0.8046   0.2425
 AKX  C5   C  C     0   0.117   -7.2969  -0.1925   0.2941
 AKX  C10  C  CH2   0  -0.512   -8.7106   0.0648   0.7262
 AKX  C1   C  CH1   0  -0.002   -9.7036  -0.3982  -0.3387
 AKX  O1   O  OH1   0  -0.664   -9.5431   0.4437  -1.4636
 AKX  C4   C  CH2   0  -0.528   -7.0279  -1.6224  -0.0753
 AKX  C3   C  CH1   0   0.047   -8.0139  -2.1067  -1.1452
 AKX  O2   O  OH1   0  -0.665   -7.7451  -3.4627  -1.3957
 AKX  C2   C  C     0   0.067   -9.4241  -1.8410  -0.6808
 AKX  C40  C  C2    0  -0.604  -10.3450  -2.7854  -0.5238
 AKX  H1   H  HOH1  0   0.442    6.1980   1.8312   0.5214
 AKX  H2   H  HCH2  0   0.251    6.5384  -0.0194  -2.5260
 AKX  H3   H  HCH2  0   0.252    6.8719   1.5474  -1.8258
 AKX  H4   H  HCR6  0   0.245    8.1739  -1.7684  -2.4693
 AKX  H5   H  HCR6  0   0.251   10.4789  -2.4871  -1.9964
 AKX  H6   H  HCR6  0   0.252   11.9579  -1.0757  -0.5934
 AKX  H7   H  HCR6  0   0.251   11.0997   1.0603   0.3175
 AKX  H8   H  HCR6  0   0.237    8.8029   1.7794  -0.1651
 AKX  H9   H  HCH2  0   0.245    5.8664  -1.8738  -1.0611
 AKX  H10  H  HCH2  0   0.255    6.9230  -1.5267   0.2879
 AKX  H11  H  HCR6  0   0.239    3.5899  -2.5351  -0.7224
 AKX  H12  H  HCR6  0   0.247    1.7927  -3.2143   0.8127
 AKX  H13  H  HCR6  0   0.249    2.0426  -2.8620   3.2531
 AKX  H14  H  HCR6  0   0.249    4.1229  -1.8458   4.1329
 AKX  H15  H  HCR6  0   0.239    5.9125  -1.1579   2.5928
 AKX  H16  H  HCH2  0   0.229    4.6080   1.4490  -1.6883
 AKX  H17  H  HCH2  0   0.227    4.0732  -0.2036  -1.5732
 AKX  H18  H  HCH2  0   0.240    3.3916   0.2894   0.8629
 AKX  H19  H  HCH2  0   0.208    3.8296   1.9566   0.5665
 AKX  H20  H  HCH2  0   0.201    2.1431   2.1483  -1.2067
 AKX  H21  H  HCH2  0   0.224    1.8792   0.4200  -1.1802
 AKX  H22  H  HCH1  0   0.203    0.9078   0.5506   1.0714
 AKX  H23  H  HCH3  0   0.229    0.5248   2.7204   2.2037
 AKX  H24  H  HCH3  0   0.235    2.2280   2.5261   1.8754
 AKX  H25  H  HCH3  0   0.209    1.2596   3.5841   0.8545
 AKX  H26  H  HCH1  0   0.205   -0.2300   2.4564  -0.9976
 AKX  H27  H  HCH3  0   0.229   -1.1351   1.2121   2.4625
 AKX  H28  H  HCH3  0   0.234   -2.8288   0.9534   2.0680
 AKX  H29  H  HCH3  0   0.230   -1.5988  -0.0989   1.3953
 AKX  H30  H  HCH2  0   0.231   -1.2488   3.6337   1.6965
 AKX  H31  H  HCH2  0   0.211   -1.6692   3.9872   0.0354
 AKX  H32  H  HCH2  0   0.221   -3.5673   3.0711   2.2524
 AKX  H33  H  HCH2  0   0.233   -3.5037   4.6472   1.5055
 AKX  H34  H  HCH2  0   0.244   -5.3889   3.2650   0.6426
 AKX  H35  H  HCH2  0   0.230   -4.2892   3.7775  -0.6199
 AKX  H36  H  HCH2  0   0.231   -0.2583   0.4292  -2.1532
 AKX  H37  H  HCH2  0   0.219   -0.2336  -0.5402  -0.7007
 AKX  H38  H  HCH2  0   0.234   -2.5862   0.0450  -2.2229
 AKX  H39  H  HCH2  0   0.221   -2.5585  -0.6240  -0.6050
 AKX  H40  H  HCH1  0   0.230   -2.5444   2.3037  -1.4220
 AKX  H41  H  H     0   0.230   -4.6727  -0.2599  -0.5189
 AKX  H42  H  H     0   0.231   -6.7545   1.7853   0.5438
 AKX  H43  H  HCH2  0   0.248   -8.9343  -0.4909   1.6436
 AKX  H44  H  HCH2  0   0.252   -8.8697   1.1228   0.9481
 AKX  H45  H  HCH1  0   0.226  -10.7208  -0.3188   0.0670
 AKX  H46  H  HOH1  0   0.451  -10.1777   0.1698  -2.1338
 AKX  H47  H  HCH2  0   0.256   -6.0092  -1.7731  -0.4329
 AKX  H48  H  HCH2  0   0.244   -7.1522  -2.2552   0.8126
 AKX  H49  H  HCH1  0   0.221   -7.8348  -1.5080  -2.0498
 AKX  H50  H  HOH1  0   0.454   -8.2343  -3.7315  -2.1798
 AKX  H51  H  H     0   0.240  -11.3403  -2.5383  -0.1742
 AKX  H52  H  H     0   0.238  -10.1524  -3.8310  -0.7255

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
 AKX  C40  C2   double    1.328  0.020  1.328
 AKX  O1   C1   single    1.414  0.020  1.414
 AKX  C2   C1   single    1.509  0.020  1.509
 AKX  C2   C3   single    1.508  0.020  1.508
 AKX  C1   C10  single    1.528  0.020  1.528
 AKX  C3   O2   single    1.405  0.020  1.405
 AKX  C3   C4   single    1.533  0.020  1.533
 AKX  C10  C5   single    1.500  0.020  1.500
 AKX  C4   C5   single    1.501  0.020  1.501
 AKX  C5   C6   double    1.342  0.020  1.342
 AKX  C6   C7   single    1.452  0.020  1.452
 AKX  C7   C8   double    1.343  0.020  1.343
 AKX  C8   C9   single    1.504  0.020  1.504
 AKX  C8   C14  single    1.496  0.020  1.496
 AKX  C15  C14  single    1.520  0.020  1.520
 AKX  C15  C16  single    1.541  0.020  1.541
 AKX  C9   C11  single    1.533  0.020  1.533
 AKX  C18  C13  single    1.530  0.020  1.530
 AKX  C14  C13  single    1.550  0.020  1.550
 AKX  C37  C38  aromatic  1.388  0.020  1.388
 AKX  C37  C36  aromatic  1.389  0.020  1.389
 AKX  C38  C39  aromatic  1.389  0.020  1.389
 AKX  C16  C17  single    1.553  0.020  1.553
 AKX  C11  C12  single    1.529  0.020  1.529
 AKX  C13  C17  single    1.547  0.020  1.547
 AKX  C13  C12  single    1.531  0.020  1.531
 AKX  C36  C35  aromatic  1.388  0.020  1.388
 AKX  C39  C34  aromatic  1.394  0.020  1.394
 AKX  C17  C20  single    1.536  0.020  1.536
 AKX  C21  C20  single    1.526  0.020  1.526
 AKX  C20  C22  single    1.535  0.020  1.535
 AKX  C35  C34  aromatic  1.395  0.020  1.395
 AKX  C34  C27  single    1.501  0.020  1.501
 AKX  C22  C23  single    1.526  0.020  1.526
 AKX  C24  C23  single    1.527  0.020  1.527
 AKX  C24  C25  single    1.543  0.020  1.543
 AKX  C27  C25  single    1.548  0.020  1.548
 AKX  O3   C25  single    1.413  0.020  1.413
 AKX  C25  C26  single    1.539  0.020  1.539
 AKX  C26  C28  single    1.502  0.020  1.502
 AKX  C28  C33  aromatic  1.393  0.020  1.393
 AKX  C28  C29  aromatic  1.394  0.020  1.394
 AKX  C33  C32  aromatic  1.388  0.020  1.388
 AKX  C29  C30  aromatic  1.388  0.020  1.388
 AKX  C32  C31  aromatic  1.388  0.020  1.388
 AKX  C30  C31  aromatic  1.390  0.020  1.390
 AKX  O3   H1   single    0.850  0.020  0.980
 AKX  C27  H2   single    0.970  0.020  1.090
 AKX  C27  H3   single    0.970  0.020  1.090
 AKX  C39  H4   single    0.930  0.020  1.080
 AKX  C38  H5   single    0.930  0.020  1.080
 AKX  C37  H6   single    0.930  0.020  1.080
 AKX  C36  H7   single    0.930  0.020  1.080
 AKX  C35  H8   single    0.930  0.020  1.080
 AKX  C26  H9   single    0.970  0.020  1.090
 AKX  C26  H10  single    0.970  0.020  1.090
 AKX  C33  H11  single    0.930  0.020  1.080
 AKX  C32  H12  single    0.930  0.020  1.080
 AKX  C31  H13  single    0.930  0.020  1.080
 AKX  C30  H14  single    0.930  0.020  1.080
 AKX  C29  H15  single    0.930  0.020  1.080
 AKX  C24  H16  single    0.970  0.020  1.090
 AKX  C24  H17  single    0.970  0.020  1.090
 AKX  C23  H18  single    0.970  0.020  1.090
 AKX  C23  H19  single    0.970  0.020  1.090
 AKX  C22  H20  single    0.970  0.020  1.090
 AKX  C22  H21  single    0.970  0.020  1.090
 AKX  C20  H22  single    0.970  0.020  1.090
 AKX  C21  H23  single    0.970  0.020  1.090
 AKX  C21  H24  single    0.970  0.020  1.090
 AKX  C21  H25  single    0.970  0.020  1.090
 AKX  C17  H26  single    0.970  0.020  1.090
 AKX  C18  H27  single    0.970  0.020  1.090
 AKX  C18  H28  single    0.970  0.020  1.090
 AKX  C18  H29  single    0.970  0.020  1.090
 AKX  C12  H30  single    0.970  0.020  1.090
 AKX  C12  H31  single    0.970  0.020  1.090
 AKX  C11  H32  single    0.970  0.020  1.090
 AKX  C11  H33  single    0.970  0.020  1.090
 AKX  C9   H34  single    0.970  0.020  1.090
 AKX  C9   H35  single    0.970  0.020  1.090
 AKX  C16  H36  single    0.970  0.020  1.090
 AKX  C16  H37  single    0.970  0.020  1.090
 AKX  C15  H38  single    0.970  0.020  1.090
 AKX  C15  H39  single    0.970  0.020  1.090
 AKX  C14  H40  single    0.970  0.020  1.090
 AKX  C7   H41  single    0.930  0.020  1.080
 AKX  C6   H42  single    0.930  0.020  1.080
 AKX  C10  H43  single    0.970  0.020  1.090
 AKX  C10  H44  single    0.970  0.020  1.090
 AKX  C1   H45  single    0.970  0.020  1.090
 AKX  O1   H46  single    0.850  0.020  0.980
 AKX  C4   H47  single    0.970  0.020  1.090
 AKX  C4   H48  single    0.970  0.020  1.090
 AKX  C3   H49  single    0.970  0.020  1.090
 AKX  O2   H50  single    0.850  0.020  0.980
 AKX  C40  H51  single    0.930  0.020  1.080
 AKX  C40  H52  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 AKX  H1   O3   C25  108.73  3.000
 AKX  C24  C25  C26  111.91  3.000
 AKX  C26  C25  C27  109.02  3.000
 AKX  C24  C25  C27  107.49  3.000
 AKX  C26  C25  O3   106.33  3.000
 AKX  C27  C25  O3   110.21  3.000
 AKX  C24  C25  O3   111.87  3.000
 AKX  H3   C27  H2   106.03  3.000
 AKX  H3   C27  C34  109.59  3.000
 AKX  H2   C27  C34  109.69  3.000
 AKX  H3   C27  C25  107.65  3.000
 AKX  H2   C27  C25  108.21  3.000
 AKX  C34  C27  C25  115.26  3.000
 AKX  C35  C34  C39  118.14  3.000
 AKX  C35  C34  C27  121.04  3.000
 AKX  C39  C34  C27  120.82  3.000
 AKX  H4   C39  C38  119.52  3.000
 AKX  H4   C39  C34  119.29  3.000
 AKX  C38  C39  C34  121.19  3.000
 AKX  H5   C38  C37  120.18  3.000
 AKX  H5   C38  C39  119.77  3.000
 AKX  C37  C38  C39  120.04  3.000
 AKX  H6   C37  C36  120.24  3.000
 AKX  H6   C37  C38  120.35  3.000
 AKX  C36  C37  C38  119.41  3.000
 AKX  H7   C36  C35  119.73  3.000
 AKX  H7   C36  C37  119.99  3.000
 AKX  C35  C36  C37  120.28  3.000
 AKX  H8   C35  C36  119.28  3.000
 AKX  H8   C35  C34  119.77  3.000
 AKX  C36  C35  C34  120.94  3.000
 AKX  H10  C26  H9   106.20  3.000
 AKX  H10  C26  C28  109.64  3.000
 AKX  H9   C26  C28  109.40  3.000
 AKX  H10  C26  C25  108.09  3.000
 AKX  H9   C26  C25  107.83  3.000
 AKX  C28  C26  C25  115.29  3.000
 AKX  C29  C28  C33  118.30  3.000
 AKX  C29  C28  C26  121.05  3.000
 AKX  C33  C28  C26  120.64  3.000
 AKX  H11  C33  C32  119.46  3.000
 AKX  H11  C33  C28  119.43  3.000
 AKX  C32  C33  C28  121.10  3.000
 AKX  H12  C32  C31  120.18  3.000
 AKX  H12  C32  C33  119.78  3.000
 AKX  C31  C32  C33  120.03  3.000
 AKX  H13  C31  C30  120.28  3.000
 AKX  H13  C31  C32  120.29  3.000
 AKX  C30  C31  C32  119.43  3.000
 AKX  H14  C30  C29  119.73  3.000
 AKX  H14  C30  C31  119.99  3.000
 AKX  C29  C30  C31  120.28  3.000
 AKX  H15  C29  C30  119.58  3.000
 AKX  H15  C29  C28  119.59  3.000
 AKX  C30  C29  C28  120.83  3.000
 AKX  H17  C24  H16  105.19  3.000
 AKX  H17  C24  C23  109.30  3.000
 AKX  H16  C24  C23  107.79  3.000
 AKX  H17  C24  C25  108.27  3.000
 AKX  H16  C24  C25  108.94  3.000
 AKX  C23  C24  C25  116.75  3.000
 AKX  H19  C23  H18  106.44  3.000
 AKX  H19  C23  C22  109.93  3.000
 AKX  H18  C23  C22  108.88  3.000
 AKX  H19  C23  C24  109.38  3.000
 AKX  H18  C23  C24  111.15  3.000
 AKX  C22  C23  C24  110.96  3.000
 AKX  H21  C22  H20  105.86  3.000
 AKX  H21  C22  C20  108.94  3.000
 AKX  H20  C22  C20  109.00  3.000
 AKX  H21  C22  C23  107.71  3.000
 AKX  H20  C22  C23  109.72  3.000
 AKX  C20  C22  C23  115.20  3.000
 AKX  H22  C20  C17  108.37  3.000
 AKX  H22  C20  C21  108.06  3.000
 AKX  C17  C20  C21  113.59  3.000
 AKX  H22  C20  C22  107.14  3.000
 AKX  C21  C20  C22  110.56  3.000
 AKX  C17  C20  C22  108.89  3.000
 AKX  H25  C21  H24  107.48  3.000
 AKX  H25  C21  H23  107.76  3.000
 AKX  H24  C21  H23  106.43  3.000
 AKX  H25  C21  C20  111.19  3.000
 AKX  H24  C21  C20  111.19  3.000
 AKX  H23  C21  C20  112.52  3.000
 AKX  H26  C17  C16  107.94  3.000
 AKX  H26  C17  C13  106.11  3.000
 AKX  C16  C17  C13  103.70  3.000
 AKX  H26  C17  C20  106.71  3.000
 AKX  C13  C17  C20  119.71  3.000
 AKX  C16  C17  C20  112.09  3.000
 AKX  C14  C13  C12  107.44  3.000
 AKX  C12  C13  C18  110.97  3.000
 AKX  C14  C13  C18  110.98  3.000
 AKX  C12  C13  C17  115.83  3.000
 AKX  C14  C13  C17   99.83  3.000
 AKX  C18  C13  C17  111.17  3.000
 AKX  H29  C18  H28  106.95  3.000
 AKX  H29  C18  H27  106.92  3.000
 AKX  H28  C18  H27  107.42  3.000
 AKX  H29  C18  C13  112.31  3.000
 AKX  H28  C18  C13  111.85  3.000
 AKX  H27  C18  C13  111.11  3.000
 AKX  H31  C12  H30  106.19  3.000
 AKX  H31  C12  C11  109.19  3.000
 AKX  H30  C12  C11  108.90  3.000
 AKX  H31  C12  C13  108.55  3.000
 AKX  H30  C12  C13  111.64  3.000
 AKX  C11  C12  C13  112.17  3.000
 AKX  H33  C11  H32  105.95  3.000
 AKX  H33  C11  C9   109.03  3.000
 AKX  H32  C11  C9   109.04  3.000
 AKX  H33  C11  C12  109.42  3.000
 AKX  H32  C11  C12  110.16  3.000
 AKX  C9   C11  C12  113.00  3.000
 AKX  H35  C9   H34  106.39  3.000
 AKX  H35  C9   C8   108.03  3.000
 AKX  H34  C9   C8   112.59  3.000
 AKX  H35  C9   C11  108.50  3.000
 AKX  H34  C9   C11  109.66  3.000
 AKX  C8   C9   C11  111.46  3.000
 AKX  H37  C16  H36  106.23  3.000
 AKX  H37  C16  C15  110.92  3.000
 AKX  H36  C16  C15  111.07  3.000
 AKX  H37  C16  C17  110.47  3.000
 AKX  H36  C16  C17  110.96  3.000
 AKX  C15  C16  C17  107.23  3.000
 AKX  H39  C15  H38  106.61  3.000
 AKX  H39  C15  C14  111.38  3.000
 AKX  H38  C15  C14  112.19  3.000
 AKX  H39  C15  C16  110.75  3.000
 AKX  H38  C15  C16  112.62  3.000
 AKX  C14  C15  C16  103.40  3.000
 AKX  H40  C14  C8   106.01  3.000
 AKX  H40  C14  C15  106.89  3.000
 AKX  C8   C14  C15  121.06  3.000
 AKX  H40  C14  C13  104.88  3.000
 AKX  C15  C14  C13  104.18  3.000
 AKX  C8   C14  C13  112.65  3.000
 AKX  C7   C8   C14  123.17  3.000
 AKX  C14  C8   C9   111.11  3.000
 AKX  C7   C8   C9   125.72  3.000
 AKX  H41  C7   C6   116.69  3.000
 AKX  H41  C7   C8   117.13  3.000
 AKX  C6   C7   C8   126.18  3.000
 AKX  H42  C6   C5   116.26  3.000
 AKX  H42  C6   C7   116.77  3.000
 AKX  C5   C6   C7   126.97  3.000
 AKX  C4   C5   C10  113.77  3.000
 AKX  C4   C5   C6   125.35  3.000
 AKX  C10  C5   C6   120.88  3.000
 AKX  H44  C10  H43  106.94  3.000
 AKX  H44  C10  C1   109.90  3.000
 AKX  H43  C10  C1   107.29  3.000
 AKX  H44  C10  C5   111.21  3.000
 AKX  H43  C10  C5   110.27  3.000
 AKX  C1   C10  C5   111.08  3.000
 AKX  H45  C1   C2   108.94  3.000
 AKX  H45  C1   O1   110.85  3.000
 AKX  C2   C1   O1   111.58  3.000
 AKX  H45  C1   C10  108.83  3.000
 AKX  C2   C1   C10  109.11  3.000
 AKX  O1   C1   C10  107.47  3.000
 AKX  H46  O1   C1   108.03  3.000
 AKX  H48  C4   H47  106.95  3.000
 AKX  H48  C4   C3   108.04  3.000
 AKX  H47  C4   C3   109.16  3.000
 AKX  H48  C4   C5   109.26  3.000
 AKX  H47  C4   C5   112.33  3.000
 AKX  C3   C4   C5   110.94  3.000
 AKX  H49  C3   C2   108.05  3.000
 AKX  H49  C3   O2   110.35  3.000
 AKX  C2   C3   O2   113.82  3.000
 AKX  H49  C3   C4   107.30  3.000
 AKX  O2   C3   C4   107.83  3.000
 AKX  C2   C3   C4   109.31  3.000
 AKX  H50  O2   C3   108.51  3.000
 AKX  C40  C2   C3   124.00  3.000
 AKX  C3   C2   C1   114.30  3.000
 AKX  C40  C2   C1   121.64  3.000
 AKX  H52  C40  H51  116.36  3.000
 AKX  H52  C40  C2   122.79  3.000
 AKX  H51  C40  C2   120.85  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
 AKX  CONST_01  C37  C38  C39  C34     0.00   0.0  0
 AKX  CONST_02  C37  C36  C35  C34     0.00   0.0  0
 AKX  CONST_03  C36  C37  C38  C39     0.00   0.0  0
 AKX  CONST_04  C36  C35  C34  C39     0.00   0.0  0
 AKX  CONST_05  C35  C36  C37  C38     0.00   0.0  0
 AKX  CONST_06  C35  C34  C39  C38     0.00   0.0  0
 AKX  CONST_07  C31  C32  C33  C28     0.00   0.0  0
 AKX  CONST_08  C31  C30  C29  C28     0.00   0.0  0
 AKX  CONST_09  C30  C29  C28  C33     0.00   0.0  0
 AKX  CONST_10  C30  C31  C32  C33     0.00   0.0  0
 AKX  CONST_11  C29  C28  C33  C32     0.00   0.0  0
 AKX  CONST_12  C29  C30  C31  C32     0.00   0.0  0
 AKX  CONST_13  C38  C39  C34  C27   180.00   0.0  0
 AKX  CONST_14  C36  C35  C34  C27   180.00   0.0  0
 AKX  CONST_15  C32  C33  C28  C26   180.00   0.0  0
 AKX  CONST_16  C30  C29  C28  C26   180.00   0.0  0
 AKX  CONST_17  H5   C38  C39  C34   180.00   0.0  0
 AKX  CONST_18  H7   C36  C35  C34   180.00   0.0  0
 AKX  CONST_19  H6   C37  C38  C39   180.00   0.0  0
 AKX  CONST_20  H8   C35  C34  C39   180.00   0.0  0
 AKX  CONST_21  H4   C39  C38  C37   180.00   0.0  0
 AKX  CONST_22  H12  C32  C33  C28   180.00   0.0  0
 AKX  CONST_23  H14  C30  C29  C28   180.00   0.0  0
 AKX  CONST_24  H15  C29  C28  C33   180.00   0.0  0
 AKX  CONST_25  H13  C31  C32  C33   180.00   0.0  0
 AKX  CONST_26  H11  C33  C32  C31   180.00   0.0  0
 AKX  Var_01    C14  C15  C16  C17    10.76  30.0  1
 AKX  Var_02    C9   C11  C12  C13   -52.95  30.0  1
 AKX  Var_03    C8   C9   C11  C12    50.89  30.0  1
 AKX  Var_04    C14  C8   C9   C11   -53.52  30.0  1
 AKX  Var_05    C3   C4   C5   C10    54.63  30.0  1
 AKX  Var_06    C4   C5   C10  C1    -55.09  30.0  1
 AKX  Var_07    C39  C34  C27  C25    99.53  30.0  2
 AKX  Var_08    C33  C28  C26  C25    97.11  30.0  2
 AKX  Var_09    C6   C7   C8   C9      1.07  30.0  2
 AKX  Var_10    C5   C6   C7   C8   -178.01  30.0  1
 AKX  Var_11    C10  C5   C6   C7   -178.96  30.0  2
 AKX  Var_12    H51  C40  C2   C1      2.06  30.0  2
 AKX  Var_13    C34  C27  C25  O3     60.99  30.0  2
 AKX  Var_14    C28  C26  C25  O3     69.64  30.0  3
 AKX  Var_15    C23  C24  C25  O3    -31.63  30.0  2
 AKX  Var_16    C22  C23  C24  C25  -173.20  30.0  3
 AKX  Var_17    C20  C22  C23  C24   169.62  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AKX  chir_01  C20  C17  C21  C22  positiv
 AKX  chir_02  C17  C20  C13  C16  positiv
 AKX  chir_03  C13  C14  C17  C12  negativ
 AKX  chir_04  C14  C8   C15  C13  positiv
 AKX  chir_05  C1   O1   C10  C2   positiv
 AKX  chir_06  C3   O2   C4   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
 AKX  plan-1  C27  0.020
 AKX  plan-1  C34  0.020
 AKX  plan-1  C39  0.020
 AKX  plan-1  C38  0.020
 AKX  plan-1  C37  0.020
 AKX  plan-1  C36  0.020
 AKX  plan-1  C35  0.020
 AKX  plan-1  H4   0.020
 AKX  plan-1  H5   0.020
 AKX  plan-1  H6   0.020
 AKX  plan-1  H7   0.020
 AKX  plan-1  H8   0.020
 AKX  plan-2  C26  0.020
 AKX  plan-2  C28  0.020
 AKX  plan-2  C33  0.020
 AKX  plan-2  C32  0.020
 AKX  plan-2  C31  0.020
 AKX  plan-2  C30  0.020
 AKX  plan-2  C29  0.020
 AKX  plan-2  H11  0.020
 AKX  plan-2  H12  0.020
 AKX  plan-2  H13  0.020
 AKX  plan-2  H14  0.020
 AKX  plan-2  H15  0.020

