# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 11:54:53 2020
#   Inital geometry file: a 161 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)OC(=O)C=C[C@@]34C)C(=O)[C@](C)(O)C2=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
 8T0  8T0  'None                     '  ligand  67  33  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8T0
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
 8T0  C10  C  CH2   0  -0.438   0.2168   1.2862  -1.4752
 8T0  C13  C  C2    0  -0.625   3.4207   0.0423  -2.1041
 8T0  C15  C  CT    0  -0.024   2.4204   1.5828   1.2795
 8T0  C17  C  CH3   0  -0.668   2.1613   2.6234  -2.3023
 8T0  C20  C  C1    0  -0.425  -3.5831   1.8183   0.5004
 8T0  C21  C  C     0   0.528  -4.8224   1.0440   0.4089
 8T0  C22  C  CT    0   0.230  -3.9116  -1.2777   0.4209
 8T0  C24  C  CH3   0  -0.671  -4.3222  -1.6127   1.8527
 8T0  C26  C  CH3   0  -0.427   5.1085  -2.3558   0.7944
 8T0  C01  C  CH1   0  -0.242  -2.3858  -0.9598   0.3998
 8T0  C02  C  CT    0  -0.090  -1.9042   0.1670  -0.5533
 8T0  C03  C  CH2   0  -0.457  -1.5855  -2.2490   0.2123
 8T0  C04  C  CH2   0  -0.433  -0.1039  -2.0364   0.4682
 8T0  C05  C  CT    0  -0.030   0.5025  -1.0383  -0.5238
 8T0  C06  C  CH1   0  -0.238  -0.3336   0.2709  -0.4747
 8T0  C07  C  CT    0  -0.388   1.9944  -0.6132  -0.1405
 8T0  C08  C  C     0   0.322   2.4896   0.3468  -1.2101
 8T0  C09  C  CT    0  -0.275   1.7023   1.6392  -1.2304
 8T0  C11  C  CH3   0  -0.683  -2.4157   0.0116  -1.9938
 8T0  C12  C  CH3   0  -0.688   0.5132  -1.6756  -1.9214
 8T0  C14  C  C     0   0.474   1.7314   2.3247   0.1326
 8T0  O01  O  O     0  -0.370   1.2460   3.4162   0.2957
 8T0  C16  C  C     0   0.470   2.0459   0.0907   1.2332
 8T0  O02  O  O     0  -0.350   1.8458  -0.5169   2.2507
 8T0  C18  C  CH3   0  -0.679   2.1197   2.1947   2.6313
 8T0  O03  O  OH1   0  -0.635   3.7998   1.5966   0.9699
 8T0  C19  C  C1    0  -0.090  -2.3838   1.4818   0.0268
 8T0  O04  O  O2    0  -0.477  -4.7835  -0.2096  -0.0346
 8T0  O05  O  O     0  -0.435  -5.8996   1.5557   0.6095
 8T0  C23  C  CH3   0  -0.685  -4.3157  -2.4232  -0.5053
 8T0  C25  C  C     0   0.641   2.9573  -1.7983   0.0120
 8T0  O06  O  O     0  -0.414   2.7684  -2.9345  -0.3311
 8T0  O07  O  O2    0  -0.439   4.0768  -1.3912   0.5833
 8T0  H1   H  HCH2  0   0.272   0.1312   0.9015  -2.4924
 8T0  H2   H  HCH2  0   0.270  -0.3577   2.2147  -1.4584
 8T0  H3   H  H     0   0.246   3.9331  -0.9107  -2.1210
 8T0  H4   H  H     0   0.258   3.7160   0.7352  -2.8790
 8T0  H5   H  HCH3  0   0.253   1.5492   3.5233  -2.2762
 8T0  H6   H  HCH3  0   0.248   3.2032   2.9159  -2.1675
 8T0  H7   H  HCH3  0   0.246   2.0552   2.1832  -3.2939
 8T0  H8   H  H     0   0.272  -3.7101   2.8095   0.9178
 8T0  H9   H  HCH3  0   0.246  -3.7249  -2.4412   2.2349
 8T0  H10  H  HCH3  0   0.241  -4.1701  -0.7633   2.5215
 8T0  H11  H  HCH3  0   0.247  -5.3707  -1.9084   1.9015
 8T0  H12  H  HCH3  0   0.256   5.9077  -1.8270   1.3042
 8T0  H13  H  HCH3  0   0.244   4.7617  -3.1795   1.4173
 8T0  H14  H  HCH3  0   0.242   5.4790  -2.7502  -0.1514
 8T0  H15  H  HCH1  0   0.243  -2.1327  -0.6035   1.4061
 8T0  H16  H  HCH2  0   0.253  -1.9411  -3.0013   0.9198
 8T0  H17  H  HCH2  0   0.236  -1.7530  -2.6698  -0.7803
 8T0  H18  H  HCH2  0   0.246   0.0109  -1.6892   1.4954
 8T0  H19  H  HCH2  0   0.251   0.4102  -2.9941   0.4016
 8T0  H20  H  HCH1  0   0.228  -0.1855   0.6671   0.5426
 8T0  H21  H  HCH3  0   0.255  -3.4951   0.1205  -2.0534
 8T0  H22  H  HCH3  0   0.255  -1.9873   0.7669  -2.6509
 8T0  H23  H  HCH3  0   0.239  -2.1628  -0.9618  -2.4103
 8T0  H24  H  HCH3  0   0.243  -0.4883  -1.9596  -2.2295
 8T0  H25  H  HCH3  0   0.246   0.9142  -1.0221  -2.6919
 8T0  H26  H  HCH3  0   0.260   1.1125  -2.5820  -1.9238
 8T0  H27  H  HCH3  0   0.257   2.6583   1.6685   3.4170
 8T0  H28  H  HCH3  0   0.251   2.4252   3.2406   2.6515
 8T0  H29  H  HCH3  0   0.240   1.0560   2.1578   2.8657
 8T0  H30  H  HOH1  0   0.467   4.1227   2.5005   1.0699
 8T0  H31  H  H     0   0.264  -1.6392   2.2652   0.1211
 8T0  H32  H  HCH3  0   0.241  -3.8809  -3.3657  -0.1804
 8T0  H33  H  HCH3  0   0.249  -5.3992  -2.5431  -0.4824
 8T0  H34  H  HCH3  0   0.249  -4.0148  -2.2526  -1.5387

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
 8T0  O05  C21  double  1.209  0.020  1.209
 8T0  C21  O04  single  1.330  0.020  1.330
 8T0  C21  C20  single  1.464  0.020  1.464
 8T0  O04  C22  single  1.452  0.020  1.452
 8T0  C20  C19  double  1.333  0.020  1.333
 8T0  C24  C22  single  1.527  0.020  1.527
 8T0  C22  C23  single  1.527  0.020  1.527
 8T0  C22  C01  single  1.559  0.020  1.559
 8T0  C19  C02  single  1.515  0.020  1.515
 8T0  C11  C02  single  1.537  0.020  1.537
 8T0  C02  C01  single  1.552  0.020  1.552
 8T0  C02  C06  single  1.576  0.020  1.576
 8T0  C01  C03  single  1.529  0.020  1.529
 8T0  C10  C06  single  1.528  0.020  1.528
 8T0  C10  C09  single  1.546  0.020  1.546
 8T0  C06  C05  single  1.554  0.020  1.554
 8T0  O01  C14  double  1.206  0.020  1.206
 8T0  C03  C04  single  1.518  0.020  1.518
 8T0  C17  C09  single  1.526  0.020  1.526
 8T0  C14  C09  single  1.526  0.020  1.526
 8T0  C14  C15  single  1.530  0.020  1.530
 8T0  C09  C08  single  1.514  0.020  1.514
 8T0  C05  C12  single  1.536  0.020  1.536
 8T0  C05  C04  single  1.532  0.020  1.532
 8T0  C05  C07  single  1.598  0.020  1.598
 8T0  C18  C15  single  1.514  0.020  1.514
 8T0  C15  C16  single  1.539  0.020  1.539
 8T0  C15  O03  single  1.414  0.020  1.414
 8T0  C08  C07  single  1.520  0.020  1.520
 8T0  C08  C13  double  1.326  0.020  1.326
 8T0  C07  C16  single  1.544  0.020  1.544
 8T0  C07  C25  single  1.535  0.020  1.535
 8T0  C16  O02  double  1.202  0.020  1.202
 8T0  C25  O06  double  1.202  0.020  1.202
 8T0  C25  O07  single  1.321  0.020  1.321
 8T0  O07  C26  single  1.428  0.020  1.428
 8T0  C10  H1   single  0.970  0.020  1.090
 8T0  C10  H2   single  0.970  0.020  1.090
 8T0  C13  H3   single  0.930  0.020  1.080
 8T0  C13  H4   single  0.930  0.020  1.080
 8T0  C17  H5   single  0.970  0.020  1.090
 8T0  C17  H6   single  0.970  0.020  1.090
 8T0  C17  H7   single  0.970  0.020  1.090
 8T0  C20  H8   single  0.930  0.020  1.080
 8T0  C24  H9   single  0.970  0.020  1.090
 8T0  C24  H10  single  0.970  0.020  1.090
 8T0  C24  H11  single  0.970  0.020  1.090
 8T0  C26  H12  single  0.970  0.020  1.090
 8T0  C26  H13  single  0.970  0.020  1.090
 8T0  C26  H14  single  0.970  0.020  1.090
 8T0  C01  H15  single  0.970  0.020  1.090
 8T0  C03  H16  single  0.970  0.020  1.090
 8T0  C03  H17  single  0.970  0.020  1.090
 8T0  C04  H18  single  0.970  0.020  1.090
 8T0  C04  H19  single  0.970  0.020  1.090
 8T0  C06  H20  single  0.970  0.020  1.090
 8T0  C11  H21  single  0.970  0.020  1.090
 8T0  C11  H22  single  0.970  0.020  1.090
 8T0  C11  H23  single  0.970  0.020  1.090
 8T0  C12  H24  single  0.970  0.020  1.090
 8T0  C12  H25  single  0.970  0.020  1.090
 8T0  C12  H26  single  0.970  0.020  1.090
 8T0  C18  H27  single  0.970  0.020  1.090
 8T0  C18  H28  single  0.970  0.020  1.090
 8T0  C18  H29  single  0.970  0.020  1.090
 8T0  O03  H30  single  0.850  0.020  0.980
 8T0  C19  H31  single  0.930  0.020  1.080
 8T0  C23  H32  single  0.970  0.020  1.090
 8T0  C23  H33  single  0.970  0.020  1.090
 8T0  C23  H34  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
 8T0  H2   C10  H1   105.83  3.000
 8T0  H2   C10  C09  107.99  3.000
 8T0  H1   C10  C09  107.67  3.000
 8T0  H2   C10  C06  111.43  3.000
 8T0  H1   C10  C06  110.36  3.000
 8T0  C09  C10  C06  113.21  3.000
 8T0  H4   C13  H3   115.09  3.000
 8T0  H4   C13  C08  121.87  3.000
 8T0  H3   C13  C08  123.04  3.000
 8T0  O03  C15  C18  112.66  3.000
 8T0  O03  C15  C16  103.91  3.000
 8T0  C18  C15  C16  111.74  3.000
 8T0  O03  C15  C14  105.70  3.000
 8T0  C16  C15  C14  109.75  3.000
 8T0  C18  C15  C14  112.57  3.000
 8T0  H7   C17  H6   108.28  3.000
 8T0  H7   C17  H5   107.51  3.000
 8T0  H6   C17  H5   108.21  3.000
 8T0  H7   C17  C09  110.44  3.000
 8T0  H6   C17  C09  111.94  3.000
 8T0  H5   C17  C09  110.31  3.000
 8T0  H8   C20  C19  118.27  3.000
 8T0  H8   C20  C21  114.13  3.000
 8T0  C19  C20  C21  127.30  3.000
 8T0  O05  C21  O04  118.69  3.000
 8T0  O04  C21  C20  119.64  3.000
 8T0  O05  C21  C20  121.32  3.000
 8T0  C23  C22  O04  101.69  3.000
 8T0  C23  C22  C01  113.81  3.000
 8T0  O04  C22  C01  115.69  3.000
 8T0  C01  C22  C24  108.70  3.000
 8T0  C23  C22  C24  109.45  3.000
 8T0  O04  C22  C24  107.10  3.000
 8T0  H11  C24  H10  108.51  3.000
 8T0  H11  C24  H9   107.75  3.000
 8T0  H10  C24  H9   107.46  3.000
 8T0  H11  C24  C22  111.10  3.000
 8T0  H10  C24  C22  111.49  3.000
 8T0  H9   C24  C22  110.37  3.000
 8T0  H14  C26  H13  109.32  3.000
 8T0  H14  C26  H12  109.49  3.000
 8T0  H13  C26  H12  109.52  3.000
 8T0  H14  C26  O07  111.21  3.000
 8T0  H13  C26  O07  111.42  3.000
 8T0  H12  C26  O07  105.81  3.000
 8T0  H15  C01  C03  105.40  3.000
 8T0  H15  C01  C02  104.82  3.000
 8T0  C03  C01  C02  111.98  3.000
 8T0  H15  C01  C22  106.24  3.000
 8T0  C03  C01  C22  110.00  3.000
 8T0  C02  C01  C22  117.39  3.000
 8T0  C19  C02  C11  109.96  3.000
 8T0  C11  C02  C06  112.66  3.000
 8T0  C19  C02  C06  103.83  3.000
 8T0  C06  C02  C01  109.05  3.000
 8T0  C11  C02  C01  113.51  3.000
 8T0  C19  C02  C01  107.26  3.000
 8T0  H17  C03  H16  105.88  3.000
 8T0  H17  C03  C04  110.93  3.000
 8T0  H16  C03  C04  107.76  3.000
 8T0  H17  C03  C01  110.88  3.000
 8T0  H16  C03  C01  109.32  3.000
 8T0  C04  C03  C01  111.84  3.000
 8T0  H19  C04  H18  106.73  3.000
 8T0  H19  C04  C05  110.27  3.000
 8T0  H18  C04  C05  111.15  3.000
 8T0  H19  C04  C03  109.09  3.000
 8T0  H18  C04  C03  107.82  3.000
 8T0  C05  C04  C03  111.61  3.000
 8T0  C12  C05  C07  108.79  3.000
 8T0  C07  C05  C06  105.70  3.000
 8T0  C12  C05  C06  112.46  3.000
 8T0  C07  C05  C04  112.80  3.000
 8T0  C12  C05  C04  108.76  3.000
 8T0  C06  C05  C04  108.38  3.000
 8T0  H20  C06  C05  105.06  3.000
 8T0  H20  C06  C02  101.76  3.000
 8T0  C05  C06  C02  118.62  3.000
 8T0  H20  C06  C10  108.49  3.000
 8T0  C05  C06  C10  110.19  3.000
 8T0  C02  C06  C10  111.72  3.000
 8T0  C25  C07  C16  104.04  3.000
 8T0  C25  C07  C08  110.68  3.000
 8T0  C16  C07  C08  109.09  3.000
 8T0  C25  C07  C05  113.85  3.000
 8T0  C16  C07  C05  111.45  3.000
 8T0  C08  C07  C05  107.66  3.000
 8T0  C09  C08  C07  112.29  3.000
 8T0  C07  C08  C13  123.92  3.000
 8T0  C09  C08  C13  123.52  3.000
 8T0  C14  C09  C08  111.21  3.000
 8T0  C08  C09  C17  113.81  3.000
 8T0  C14  C09  C17  109.39  3.000
 8T0  C08  C09  C10  107.87  3.000
 8T0  C14  C09  C10  105.20  3.000
 8T0  C17  C09  C10  108.97  3.000
 8T0  H23  C11  H22  107.34  3.000
 8T0  H23  C11  H21  107.43  3.000
 8T0  H22  C11  H21  106.75  3.000
 8T0  H23  C11  C02  111.82  3.000
 8T0  H22  C11  C02  111.38  3.000
 8T0  H21  C11  C02  111.84  3.000
 8T0  H26  C12  H25  107.25  3.000
 8T0  H26  C12  H24  106.86  3.000
 8T0  H25  C12  H24  107.24  3.000
 8T0  H26  C12  C05  110.61  3.000
 8T0  H25  C12  C05  113.46  3.000
 8T0  H24  C12  C05  111.12  3.000
 8T0  O01  C14  C09  121.32  3.000
 8T0  C09  C14  C15  117.41  3.000
 8T0  O01  C14  C15  121.26  3.000
 8T0  O02  C16  C07  121.13  3.000
 8T0  O02  C16  C15  120.34  3.000
 8T0  C07  C16  C15  118.48  3.000
 8T0  H29  C18  H28  107.59  3.000
 8T0  H29  C18  H27  108.15  3.000
 8T0  H28  C18  H27  108.18  3.000
 8T0  H29  C18  C15  111.85  3.000
 8T0  H28  C18  C15  110.41  3.000
 8T0  H27  C18  C15  110.54  3.000
 8T0  H30  O03  C15  108.24  3.000
 8T0  H31  C19  C02  116.28  3.000
 8T0  H31  C19  C20  113.86  3.000
 8T0  C02  C19  C20  129.80  3.000
 8T0  C22  O04  C21  127.31  3.000
 8T0  H34  C23  H33  108.15  3.000
 8T0  H34  C23  H32  107.97  3.000
 8T0  H33  C23  H32  107.20  3.000
 8T0  H34  C23  C22  112.61  3.000
 8T0  H33  C23  C22  109.43  3.000
 8T0  H32  C23  C22  111.28  3.000
 8T0  O07  C25  O06  123.23  3.000
 8T0  O07  C25  C07  109.68  3.000
 8T0  O06  C25  C07  127.09  3.000
 8T0  C25  O07  C26  117.90  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
 8T0  Var_01  C05  C04  C03  C01   -62.41  30.0  1
 8T0  Var_02  H3   C13  C08  C07    -2.33  30.0  2
 8T0  Var_03  C07  C25  O07  C26  -179.20  30.0  1
 8T0  Var_04  H32  C23  C22  C24   -56.60  30.0  3
 8T0  Var_05  H9   C24  C22  C23    68.20  30.0  3
 8T0  Var_06  H12  C26  O07  C25  -177.73  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
 8T0  chir_01  C15  C18  C16  O03  positiv
 8T0  chir_02  C01  C22  C02  C03  positiv
 8T0  chir_03  C02  C01  C06  C19  positiv
 8T0  chir_04  C05  C06  C04  C07  positiv
 8T0  chir_05  C06  C02  C10  C05  positiv
 8T0  chir_06  C07  C08  C05  C25  negativ
 8T0  chir_07  C09  C10  C14  C08  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
 8T0  plan-1  C15  0.020
 8T0  plan-1  C09  0.020
 8T0  plan-1  C14  0.020
 8T0  plan-1  O01  0.020
 8T0  plan-2  C15  0.020
 8T0  plan-2  C07  0.020
 8T0  plan-2  C16  0.020
 8T0  plan-2  O02  0.020
 8T0  plan-3  C20  0.020
 8T0  plan-3  C21  0.020
 8T0  plan-3  O04  0.020
 8T0  plan-3  O05  0.020
 8T0  plan-4  C07  0.020
 8T0  plan-4  C25  0.020
 8T0  plan-4  O06  0.020
 8T0  plan-4  O07  0.020

