# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 11:40:08 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@]4(C)CCC(=O)OC(C)(C)[C@H]4CC[C@]13C)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
 8SX  8SX  'None                     '  ligand  69  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_8SX
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
 8SX  C10  C  CH2   0  -0.431  -0.3131   1.2019   1.5989
 8SX  C13  C  C2    0  -0.626  -3.5842  -0.0177   1.9681
 8SX  C15  C  CT    0  -0.024  -2.3066   1.6278  -1.2734
 8SX  C17  C  CH3   0  -0.668  -2.2897   2.5190   2.3763
 8SX  C20  C  CH2   0  -0.610   3.5117   1.5820  -0.6851
 8SX  C21  C  C     0   0.539   4.7741   1.0120  -0.1218
 8SX  C22  C  CT    0   0.225   3.8867  -1.3090  -0.2289
 8SX  C24  C  CH3   0  -0.671   4.3245  -1.6508  -1.6519
 8SX  C26  C  CH3   0  -0.427  -5.0758  -2.2961  -1.1511
 8SX  C01  C  CH1   0  -0.255   2.3568  -0.9767  -0.2314
 8SX  C02  C  CT    0   0.006   1.8448   0.1060   0.7515
 8SX  C03  C  CH2   0  -0.454   1.5556  -2.2754  -0.1056
 8SX  C04  C  CH2   0  -0.435   0.0849  -2.0662  -0.4218
 8SX  C05  C  CT    0  -0.023  -0.5704  -1.0877   0.5587
 8SX  C06  C  CH1   0  -0.239   0.2824   0.2107   0.6001
 8SX  C07  C  CT    0  -0.389  -2.0282  -0.6279   0.0913
 8SX  C08  C  C     0   0.321  -2.5830   0.3021   1.1588
 8SX  C09  C  CT    0  -0.276  -1.7813   1.5794   1.2870
 8SX  C11  C  CH3   0  -0.703   2.2780  -0.1765   2.1948
 8SX  C12  C  CH3   0  -0.687  -0.6809  -1.7665   1.9313
 8SX  C14  C  C     0   0.478  -1.7229   2.3249  -0.0425
 8SX  O01  O  O     0  -0.373  -1.2557   3.4338  -0.1209
 8SX  C16  C  C     0   0.471  -1.9694   0.1263  -1.2536
 8SX  O02  O  O     0  -0.352  -1.7212  -0.4502  -2.2790
 8SX  C18  C  CH3   0  -0.679  -1.8700   2.2789  -2.5687
 8SX  O03  O  OH1   0  -0.637  -3.7093   1.6553  -1.0937
 8SX  C19  C  CH2   0  -0.470   2.3757   1.5190   0.3379
 8SX  O04  O  O2    0  -0.457   4.7664  -0.2579   0.2598
 8SX  O05  O  O     0  -0.439   5.7664   1.6639   0.0965
 8SX  C23  C  CH3   0  -0.682   4.2624  -2.4664   0.6966
 8SX  C25  C  C     0   0.640  -2.9919  -1.7917  -0.1733
 8SX  O06  O  O     0  -0.415  -2.8383  -2.9438   0.1337
 8SX  O07  O  O2    0  -0.439  -4.0659  -1.3482  -0.8026
 8SX  H1   H  HCH2  0   0.267  -0.2880   0.7901   2.6086
 8SX  H2   H  HCH2  0   0.272   0.2696   2.1239   1.6311
 8SX  H3   H  H     0   0.245  -4.1135  -0.9595   1.9091
 8SX  H4   H  H     0   0.257  -3.9257   0.6509   2.7455
 8SX  H5   H  HCH3  0   0.253  -1.6566   3.4022   2.4372
 8SX  H6   H  HCH3  0   0.246  -3.3135   2.8451   2.1903
 8SX  H7   H  HCH3  0   0.245  -2.2590   2.0250   3.3474
 8SX  H8   H  HCH2  0   0.284   3.6986   2.6248  -0.9380
 8SX  H9   H  HCH2  0   0.273   3.2324   1.0849  -1.6151
 8SX  H10  H  HCH3  0   0.242   4.1756  -0.8171  -2.3398
 8SX  H11  H  HCH3  0   0.247   5.3766  -1.9365  -1.6795
 8SX  H12  H  HCH3  0   0.245   3.7433  -2.4905  -2.0327
 8SX  H13  H  HCH3  0   0.243  -4.6795  -3.0765  -1.7999
 8SX  H14  H  HCH3  0   0.242  -5.5142  -2.7523  -0.2641
 8SX  H15  H  HCH3  0   0.256  -5.8374  -1.7345  -1.6830
 8SX  H16  H  HCH1  0   0.235   2.1213  -0.6028  -1.2357
 8SX  H17  H  HCH2  0   0.250   1.9446  -3.0148  -0.8091
 8SX  H18  H  HCH2  0   0.233   1.6798  -2.7143   0.8856
 8SX  H19  H  HCH2  0   0.245   0.0125  -1.7058  -1.4481
 8SX  H20  H  HCH2  0   0.249  -0.4268  -3.0274  -0.3919
 8SX  H21  H  HCH1  0   0.221   0.1912   0.6407  -0.4103
 8SX  H22  H  HCH3  0   0.247   3.3549  -0.0686   2.3106
 8SX  H23  H  HCH3  0   0.248   1.8206   0.5288   2.8889
 8SX  H24  H  HCH3  0   0.234   2.0159  -1.1770   2.5351
 8SX  H25  H  HCH3  0   0.242   0.2928  -2.0924   2.2854
 8SX  H26  H  HCH3  0   0.244  -1.1031  -1.1246   2.7002
 8SX  H27  H  HCH3  0   0.257  -1.3062  -2.6537   1.8747
 8SX  H28  H  HCH3  0   0.257  -2.3452   1.7937  -3.4188
 8SX  H29  H  HCH3  0   0.251  -2.1472   3.3325  -2.5783
 8SX  H30  H  HCH3  0   0.239  -0.7899   2.2211  -2.7040
 8SX  H31  H  HOH1  0   0.466  -4.0099   2.5673  -1.1903
 8SX  H32  H  HCH2  0   0.259   2.6857   2.0724   1.2280
 8SX  H33  H  HCH2  0   0.253   1.5688   2.1106  -0.0985
 8SX  H34  H  HCH3  0   0.248   5.3442  -2.6036   0.6842
 8SX  H35  H  HCH3  0   0.249   3.9551  -2.2924   1.7272
 8SX  H36  H  HCH3  0   0.241   3.8175  -3.4015   0.3648

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
 8SX  O05  C21  double  1.207  0.020  1.207
 8SX  C21  O04  single  1.326  0.020  1.326
 8SX  C21  C20  single  1.495  0.020  1.495
 8SX  O04  C22  single  1.455  0.020  1.455
 8SX  C23  C22  single  1.529  0.020  1.529
 8SX  C22  C24  single  1.528  0.020  1.528
 8SX  C22  C01  single  1.566  0.020  1.566
 8SX  C20  C19  single  1.530  0.020  1.530
 8SX  C11  C02  single  1.533  0.020  1.533
 8SX  C19  C02  single  1.565  0.020  1.565
 8SX  C01  C02  single  1.549  0.020  1.549
 8SX  C01  C03  single  1.531  0.020  1.531
 8SX  C02  C06  single  1.573  0.020  1.573
 8SX  C03  C04  single  1.519  0.020  1.519
 8SX  C06  C10  single  1.528  0.020  1.528
 8SX  C06  C05  single  1.554  0.020  1.554
 8SX  C10  C09  single  1.548  0.020  1.548
 8SX  C12  C05  single  1.535  0.020  1.535
 8SX  C04  C05  single  1.532  0.020  1.532
 8SX  C05  C07  single  1.598  0.020  1.598
 8SX  O01  C14  double  1.206  0.020  1.206
 8SX  C09  C17  single  1.526  0.020  1.526
 8SX  C09  C14  single  1.525  0.020  1.525
 8SX  C09  C08  single  1.513  0.020  1.513
 8SX  C14  C15  single  1.530  0.020  1.530
 8SX  C07  C08  single  1.521  0.020  1.521
 8SX  C07  C16  single  1.543  0.020  1.543
 8SX  C07  C25  single  1.534  0.020  1.534
 8SX  C18  C15  single  1.514  0.020  1.514
 8SX  C08  C13  double  1.327  0.020  1.327
 8SX  C15  C16  single  1.539  0.020  1.539
 8SX  C15  O03  single  1.414  0.020  1.414
 8SX  C16  O02  double  1.202  0.020  1.202
 8SX  O06  C25  double  1.202  0.020  1.202
 8SX  C25  O07  single  1.321  0.020  1.321
 8SX  O07  C26  single  1.428  0.020  1.428
 8SX  C10  H1   single  0.970  0.020  1.090
 8SX  C10  H2   single  0.970  0.020  1.090
 8SX  C13  H3   single  0.930  0.020  1.080
 8SX  C13  H4   single  0.930  0.020  1.080
 8SX  C17  H5   single  0.970  0.020  1.090
 8SX  C17  H6   single  0.970  0.020  1.090
 8SX  C17  H7   single  0.970  0.020  1.090
 8SX  C20  H8   single  0.970  0.020  1.090
 8SX  C20  H9   single  0.970  0.020  1.090
 8SX  C24  H10  single  0.970  0.020  1.090
 8SX  C24  H11  single  0.970  0.020  1.090
 8SX  C24  H12  single  0.970  0.020  1.090
 8SX  C26  H13  single  0.970  0.020  1.090
 8SX  C26  H14  single  0.970  0.020  1.090
 8SX  C26  H15  single  0.970  0.020  1.090
 8SX  C01  H16  single  0.970  0.020  1.090
 8SX  C03  H17  single  0.970  0.020  1.090
 8SX  C03  H18  single  0.970  0.020  1.090
 8SX  C04  H19  single  0.970  0.020  1.090
 8SX  C04  H20  single  0.970  0.020  1.090
 8SX  C06  H21  single  0.970  0.020  1.090
 8SX  C11  H22  single  0.970  0.020  1.090
 8SX  C11  H23  single  0.970  0.020  1.090
 8SX  C11  H24  single  0.970  0.020  1.090
 8SX  C12  H25  single  0.970  0.020  1.090
 8SX  C12  H26  single  0.970  0.020  1.090
 8SX  C12  H27  single  0.970  0.020  1.090
 8SX  C18  H28  single  0.970  0.020  1.090
 8SX  C18  H29  single  0.970  0.020  1.090
 8SX  C18  H30  single  0.970  0.020  1.090
 8SX  O03  H31  single  0.850  0.020  0.980
 8SX  C19  H32  single  0.970  0.020  1.090
 8SX  C19  H33  single  0.970  0.020  1.090
 8SX  C23  H34  single  0.970  0.020  1.090
 8SX  C23  H35  single  0.970  0.020  1.090
 8SX  C23  H36  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
 8SX  H2   C10  H1   106.23  3.000
 8SX  H2   C10  C09  107.85  3.000
 8SX  H1   C10  C09  107.49  3.000
 8SX  H2   C10  C06  111.05  3.000
 8SX  H1   C10  C06  110.56  3.000
 8SX  C09  C10  C06  113.34  3.000
 8SX  H4   C13  H3   115.03  3.000
 8SX  H4   C13  C08  121.88  3.000
 8SX  H3   C13  C08  123.08  3.000
 8SX  O03  C15  C18  112.73  3.000
 8SX  O03  C15  C16  103.57  3.000
 8SX  C18  C15  C16  111.55  3.000
 8SX  O03  C15  C14  105.50  3.000
 8SX  C16  C15  C14  110.52  3.000
 8SX  C18  C15  C14  112.47  3.000
 8SX  H7   C17  H6   108.30  3.000
 8SX  H7   C17  H5   107.55  3.000
 8SX  H6   C17  H5   108.24  3.000
 8SX  H7   C17  C09  110.34  3.000
 8SX  H6   C17  C09  112.04  3.000
 8SX  H5   C17  C09  110.24  3.000
 8SX  H9   C20  H8   106.40  3.000
 8SX  H9   C20  C19  111.17  3.000
 8SX  H8   C20  C19  108.79  3.000
 8SX  H9   C20  C21  111.32  3.000
 8SX  H8   C20  C21  107.91  3.000
 8SX  C19  C20  C21  111.05  3.000
 8SX  O05  C21  O04  118.03  3.000
 8SX  O04  C21  C20  117.94  3.000
 8SX  O05  C21  C20  123.79  3.000
 8SX  C23  C22  O04  101.24  3.000
 8SX  C23  C22  C01  113.69  3.000
 8SX  O04  C22  C01  115.97  3.000
 8SX  C01  C22  C24  109.03  3.000
 8SX  C23  C22  C24  108.91  3.000
 8SX  O04  C22  C24  107.53  3.000
 8SX  H12  C24  H11  107.68  3.000
 8SX  H12  C24  H10  107.20  3.000
 8SX  H11  C24  H10  108.41  3.000
 8SX  H12  C24  C22  110.18  3.000
 8SX  H11  C24  C22  111.02  3.000
 8SX  H10  C24  C22  112.16  3.000
 8SX  H15  C26  H14  109.46  3.000
 8SX  H15  C26  H13  109.51  3.000
 8SX  H14  C26  H13  109.34  3.000
 8SX  H15  C26  O07  105.80  3.000
 8SX  H14  C26  O07  111.33  3.000
 8SX  H13  C26  O07  111.32  3.000
 8SX  H16  C01  C03  104.60  3.000
 8SX  H16  C01  C02  105.76  3.000
 8SX  C03  C01  C02  111.57  3.000
 8SX  H16  C01  C22  106.47  3.000
 8SX  C03  C01  C22  109.34  3.000
 8SX  C02  C01  C22  118.05  3.000
 8SX  C19  C02  C11  108.62  3.000
 8SX  C19  C02  C06  104.56  3.000
 8SX  C11  C02  C06  112.55  3.000
 8SX  C06  C02  C01  108.28  3.000
 8SX  C19  C02  C01  110.56  3.000
 8SX  C11  C02  C01  112.03  3.000
 8SX  H18  C03  H17  105.80  3.000
 8SX  H18  C03  C04  110.78  3.000
 8SX  H17  C03  C04  107.70  3.000
 8SX  H18  C03  C01  110.87  3.000
 8SX  H17  C03  C01  109.56  3.000
 8SX  C04  C03  C01  111.89  3.000
 8SX  H20  C04  H19  106.64  3.000
 8SX  H20  C04  C05  110.18  3.000
 8SX  H19  C04  C05  111.27  3.000
 8SX  H20  C04  C03  109.13  3.000
 8SX  H19  C04  C03  107.81  3.000
 8SX  C05  C04  C03  111.64  3.000
 8SX  C12  C05  C07  108.84  3.000
 8SX  C07  C05  C06  105.54  3.000
 8SX  C12  C05  C06  112.65  3.000
 8SX  C07  C05  C04  112.74  3.000
 8SX  C12  C05  C04  108.69  3.000
 8SX  C06  C05  C04  108.42  3.000
 8SX  H21  C06  C05  104.85  3.000
 8SX  H21  C06  C02  101.33  3.000
 8SX  C05  C06  C02  119.47  3.000
 8SX  H21  C06  C10  108.30  3.000
 8SX  C05  C06  C10  110.21  3.000
 8SX  C02  C06  C10  111.55  3.000
 8SX  C25  C07  C16  104.14  3.000
 8SX  C25  C07  C08  110.85  3.000
 8SX  C16  C07  C08  109.08  3.000
 8SX  C25  C07  C05  113.90  3.000
 8SX  C16  C07  C05  111.14  3.000
 8SX  C08  C07  C05  107.67  3.000
 8SX  C09  C08  C07  112.48  3.000
 8SX  C07  C08  C13  123.80  3.000
 8SX  C09  C08  C13  123.48  3.000
 8SX  C14  C09  C08  111.04  3.000
 8SX  C08  C09  C17  113.81  3.000
 8SX  C14  C09  C17  109.52  3.000
 8SX  C08  C09  C10  108.28  3.000
 8SX  C14  C09  C10  104.98  3.000
 8SX  C17  C09  C10  108.81  3.000
 8SX  H24  C11  H23  107.13  3.000
 8SX  H24  C11  H22  107.22  3.000
 8SX  H23  C11  H22  106.45  3.000
 8SX  H24  C11  C02  113.30  3.000
 8SX  H23  C11  C02  111.20  3.000
 8SX  H22  C11  C02  111.19  3.000
 8SX  H27  C12  H26  107.19  3.000
 8SX  H27  C12  H25  106.73  3.000
 8SX  H26  C12  H25  107.14  3.000
 8SX  H27  C12  C05  110.84  3.000
 8SX  H26  C12  C05  113.53  3.000
 8SX  H25  C12  C05  111.07  3.000
 8SX  O01  C14  C09  121.40  3.000
 8SX  C09  C14  C15  117.64  3.000
 8SX  O01  C14  C15  120.96  3.000
 8SX  O02  C16  C07  121.13  3.000
 8SX  O02  C16  C15  120.14  3.000
 8SX  C07  C16  C15  118.66  3.000
 8SX  H30  C18  H29  107.59  3.000
 8SX  H30  C18  H28  108.19  3.000
 8SX  H29  C18  H28  108.26  3.000
 8SX  H30  C18  C15  111.66  3.000
 8SX  H29  C18  C15  110.49  3.000
 8SX  H28  C18  C15  110.53  3.000
 8SX  H31  O03  C15  108.34  3.000
 8SX  H33  C19  H32  105.12  3.000
 8SX  H33  C19  C02  110.13  3.000
 8SX  H32  C19  C02  109.76  3.000
 8SX  H33  C19  C20  105.02  3.000
 8SX  H32  C19  C20  108.25  3.000
 8SX  C02  C19  C20  117.76  3.000
 8SX  C22  O04  C21  126.77  3.000
 8SX  H36  C23  H35  108.09  3.000
 8SX  H36  C23  H34  107.11  3.000
 8SX  H35  C23  H34  108.10  3.000
 8SX  H36  C23  C22  111.46  3.000
 8SX  H35  C23  C22  112.49  3.000
 8SX  H34  C23  C22  109.40  3.000
 8SX  O07  C25  O06  123.17  3.000
 8SX  O07  C25  C07  109.76  3.000
 8SX  O06  C25  C07  127.07  3.000
 8SX  C25  O07  C26  117.91  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
 8SX  Var_01  C05  C04  C03  C01   -62.16  30.0  1
 8SX  Var_02  H3   C13  C08  C07    -2.29  30.0  2
 8SX  Var_03  C07  C25  O07  C26   179.24  30.0  1
 8SX  Var_04  H34  C23  C22  C24    61.14  30.0  3
 8SX  Var_05  H10  C24  C22  C23  -174.06  30.0  3
 8SX  Var_06  H13  C26  O07  C25   -59.11  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
 8SX  chir_01  C15  C18  C16  O03  positiv
 8SX  chir_02  C01  C03  C02  C22  negativ
 8SX  chir_03  C02  C19  C01  C06  positiv
 8SX  chir_04  C05  C06  C04  C07  positiv
 8SX  chir_05  C06  C02  C10  C05  positiv
 8SX  chir_06  C07  C08  C05  C25  negativ
 8SX  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
 8SX  plan-1  C15  0.020
 8SX  plan-1  C09  0.020
 8SX  plan-1  C14  0.020
 8SX  plan-1  O01  0.020
 8SX  plan-2  C15  0.020
 8SX  plan-2  C07  0.020
 8SX  plan-2  C16  0.020
 8SX  plan-2  O02  0.020
 8SX  plan-3  C20  0.020
 8SX  plan-3  C21  0.020
 8SX  plan-3  O04  0.020
 8SX  plan-3  O05  0.020
 8SX  plan-4  C07  0.020
 8SX  plan-4  C25  0.020
 8SX  plan-4  O06  0.020
 8SX  plan-4  O07  0.020

