# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 21:47:13 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]2O)c3ccc(O)cc3
#
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
 7G0  7G0  (1S,3aS,5S,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol  ligand  40  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7G0
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
 7G0  C01  C  CR16  0  -0.369  -3.7146   0.5936   0.9599
 7G0  C02  C  CR6   0   0.332  -4.6319   0.0166   0.0847
 7G0  C03  C  CR16  0  -0.321  -4.1663  -0.6428  -1.0480
 7G0  C04  C  CR16  0  -0.332  -2.8023  -0.7205  -1.2895
 7G0  C05  C  CR6   0   0.178  -1.8676  -0.1534  -0.4275
 7G0  C06  C  CR16  0  -0.308  -2.3551   0.5061   0.6992
 7G0  O01  O  OH1   0  -0.637  -5.9665   0.0690   0.2872
 7G0  C07  C  CH1   0  -0.328  -0.3895  -0.2478  -0.7123
 7G0  C08  C  CH2   0  -0.409   0.3742  -0.9802   0.4034
 7G0  C09  C  CH1   0  -0.211   1.8506  -1.0045   0.0641
 7G0  C10  C  CT    0  -0.101   2.4545   0.3933  -0.1205
 7G0  C11  C  CH2   0  -0.410   1.7240   1.0908  -1.2649
 7G0  C12  C  CH2   0  -0.425   0.2141   1.1328  -1.0155
 7G0  C13  C  CH2   0  -0.441   2.8280  -1.7144   0.9997
 7G0  C14  C  CH2   0  -0.488   4.2033  -1.1296   0.6036
 7G0  C15  C  CH1   0   0.101   3.9058   0.0003  -0.4106
 7G0  O02  O  OH1   0  -0.675   4.7755   1.1036  -0.3383
 7G0  C16  C  CH3   0  -0.671   2.3818   1.2395   1.1543
 7G0  H1   H  HCR6  0   0.266  -4.0590   1.1106   1.8489
 7G0  H2   H  HCR6  0   0.257  -4.8698  -1.0936  -1.7375
 7G0  H3   H  HCR6  0   0.245  -2.4593  -1.2375  -2.1787
 7G0  H4   H  HCR6  0   0.246  -1.6670   0.9686   1.3981
 7G0  H5   H  HOH1  0   0.472  -6.1616   0.5514   1.0979
 7G0  H6   H  HCH1  0   0.229  -0.2751  -0.8559  -1.6183
 7G0  H7   H  HCH2  0   0.215   0.2024  -0.5031   1.3735
 7G0  H8   H  HCH2  0   0.232  -0.0121  -2.0000   0.4934
 7G0  H9   H  HCH1  0   0.215   1.9331  -1.5037  -0.9134
 7G0  H10  H  HCH2  0   0.225   2.0995   2.1081  -1.4107
 7G0  H11  H  HCH2  0   0.213   1.9267   0.5484  -2.1960
 7G0  H12  H  HCH2  0   0.234  -0.2904   1.5525  -1.8900
 7G0  H13  H  HCH2  0   0.219  -0.0035   1.8186  -0.1914
 7G0  H14  H  HCH2  0   0.220   2.5962  -1.4985   2.0454
 7G0  H15  H  HCH2  0   0.230   2.7832  -2.7985   0.8854
 7G0  H16  H  HCH2  0   0.228   4.7292  -0.7241   1.4708
 7G0  H17  H  HCH2  0   0.232   4.8578  -1.8861   0.1669
 7G0  H18  H  HCH1  0   0.195   3.9314  -0.4280  -1.4251
 7G0  H19  H  HOH1  0   0.447   5.6579   0.8078  -0.5801
 7G0  H20  H  HCH3  0   0.232   2.9031   0.7806   1.9953
 7G0  H21  H  HCH3  0   0.231   2.8282   2.2208   0.9884
 7G0  H22  H  HCH3  0   0.228   1.3538   1.4097   1.4734

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
 7G0  O02  C15  single    1.407  0.020  1.407
 7G0  C14  C15  single    1.547  0.020  1.547
 7G0  C14  C13  single    1.546  0.020  1.546
 7G0  C15  C10  single    1.531  0.020  1.531
 7G0  C16  C10  single    1.532  0.020  1.532
 7G0  C13  C09  single    1.528  0.020  1.528
 7G0  C10  C09  single    1.534  0.020  1.534
 7G0  C10  C11  single    1.526  0.020  1.526
 7G0  C09  C08  single    1.515  0.020  1.515
 7G0  C11  C12  single    1.531  0.020  1.531
 7G0  C08  C07  single    1.538  0.020  1.538
 7G0  C12  C07  single    1.537  0.020  1.537
 7G0  C07  C05  single    1.508  0.020  1.508
 7G0  C06  C05  aromatic  1.394  0.020  1.394
 7G0  C06  C01  aromatic  1.387  0.020  1.387
 7G0  C05  C04  aromatic  1.392  0.020  1.392
 7G0  C01  C02  aromatic  1.393  0.020  1.393
 7G0  C04  C03  aromatic  1.387  0.020  1.387
 7G0  C02  C03  aromatic  1.391  0.020  1.391
 7G0  C02  O01  single    1.351  0.020  1.351
 7G0  C01  H1   single    0.930  0.020  1.080
 7G0  C03  H2   single    0.930  0.020  1.080
 7G0  C04  H3   single    0.930  0.020  1.080
 7G0  C06  H4   single    0.930  0.020  1.080
 7G0  O01  H5   single    0.850  0.020  0.980
 7G0  C07  H6   single    0.970  0.020  1.090
 7G0  C08  H7   single    0.970  0.020  1.090
 7G0  C08  H8   single    0.970  0.020  1.090
 7G0  C09  H9   single    0.970  0.020  1.090
 7G0  C11  H10  single    0.970  0.020  1.090
 7G0  C11  H11  single    0.970  0.020  1.090
 7G0  C12  H12  single    0.970  0.020  1.090
 7G0  C12  H13  single    0.970  0.020  1.090
 7G0  C13  H14  single    0.970  0.020  1.090
 7G0  C13  H15  single    0.970  0.020  1.090
 7G0  C14  H16  single    0.970  0.020  1.090
 7G0  C14  H17  single    0.970  0.020  1.090
 7G0  C15  H18  single    0.970  0.020  1.090
 7G0  O02  H19  single    0.850  0.020  0.980
 7G0  C16  H20  single    0.970  0.020  1.090
 7G0  C16  H21  single    0.970  0.020  1.090
 7G0  C16  H22  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
 7G0  H1   C01  C06  119.70  3.000
 7G0  H1   C01  C02  120.22  3.000
 7G0  C06  C01  C02  120.09  3.000
 7G0  O01  C02  C03  118.11  3.000
 7G0  O01  C02  C01  122.71  3.000
 7G0  C03  C02  C01  119.18  3.000
 7G0  H2   C03  C04  120.29  3.000
 7G0  H2   C03  C02  119.88  3.000
 7G0  C04  C03  C02  119.82  3.000
 7G0  H3   C04  C05  119.31  3.000
 7G0  H3   C04  C03  118.71  3.000
 7G0  C05  C04  C03  121.97  3.000
 7G0  C07  C05  C06  121.68  3.000
 7G0  C06  C05  C04  117.29  3.000
 7G0  C07  C05  C04  121.03  3.000
 7G0  H4   C06  C05  120.06  3.000
 7G0  H4   C06  C01  118.29  3.000
 7G0  C05  C06  C01  121.65  3.000
 7G0  H5   O01  C02  110.22  3.000
 7G0  H6   C07  C12  107.10  3.000
 7G0  H6   C07  C08  106.46  3.000
 7G0  C12  C07  C08  112.08  3.000
 7G0  H6   C07  C05  107.03  3.000
 7G0  C12  C07  C05  111.46  3.000
 7G0  C08  C07  C05  112.31  3.000
 7G0  H8   C08  H7   106.13  3.000
 7G0  H8   C08  C09  110.34  3.000
 7G0  H7   C08  C09  111.00  3.000
 7G0  H8   C08  C07  109.16  3.000
 7G0  H7   C08  C07  110.94  3.000
 7G0  C09  C08  C07  109.22  3.000
 7G0  H9   C09  C13  106.57  3.000
 7G0  H9   C09  C10  106.07  3.000
 7G0  C13  C09  C10  104.20  3.000
 7G0  H9   C09  C08  106.21  3.000
 7G0  C10  C09  C08  113.33  3.000
 7G0  C13  C09  C08  119.58  3.000
 7G0  C16  C10  C15  110.14  3.000
 7G0  C16  C10  C11  110.42  3.000
 7G0  C15  C10  C11  115.39  3.000
 7G0  C11  C10  C09  108.56  3.000
 7G0  C16  C10  C09  112.62  3.000
 7G0  C15  C10  C09   99.32  3.000
 7G0  H11  C11  H10  106.46  3.000
 7G0  H11  C11  C12  109.53  3.000
 7G0  H10  C11  C12  109.55  3.000
 7G0  H11  C11  C10  108.80  3.000
 7G0  H10  C11  C10  111.13  3.000
 7G0  C12  C11  C10  111.25  3.000
 7G0  H13  C12  H12  105.67  3.000
 7G0  H13  C12  C11  109.64  3.000
 7G0  H12  C12  C11  109.59  3.000
 7G0  H13  C12  C07  109.65  3.000
 7G0  H12  C12  C07  108.75  3.000
 7G0  C11  C12  C07  113.25  3.000
 7G0  H15  C13  H14  106.73  3.000
 7G0  H15  C13  C14  112.68  3.000
 7G0  H14  C13  C14  111.05  3.000
 7G0  H15  C13  C09  111.79  3.000
 7G0  H14  C13  C09  111.01  3.000
 7G0  C14  C13  C09  103.68  3.000
 7G0  H17  C14  H16  106.64  3.000
 7G0  H17  C14  C15  111.05  3.000
 7G0  H16  C14  C15  109.99  3.000
 7G0  H17  C14  C13  111.94  3.000
 7G0  H16  C14  C13  111.43  3.000
 7G0  C15  C14  C13  105.85  3.000
 7G0  H18  C15  O02  109.75  3.000
 7G0  H18  C15  C14  108.38  3.000
 7G0  O02  C15  C14  114.85  3.000
 7G0  H18  C15  C10  107.23  3.000
 7G0  C14  C15  C10  104.21  3.000
 7G0  O02  C15  C10  112.01  3.000
 7G0  H19  O02  C15  108.24  3.000
 7G0  H22  C16  H21  106.86  3.000
 7G0  H22  C16  H20  106.91  3.000
 7G0  H21  C16  H20  107.47  3.000
 7G0  H22  C16  C10  112.01  3.000
 7G0  H21  C16  C10  110.54  3.000
 7G0  H20  C16  C10  112.74  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
 7G0  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 7G0  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 7G0  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 7G0  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 7G0  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 7G0  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 7G0  CONST_07  C07  C05  C06  C01  180.00   0.0  0
 7G0  CONST_08  C07  C05  C04  C03  180.00   0.0  0
 7G0  CONST_09  O01  C02  C03  C04  180.00   0.0  0
 7G0  CONST_10  O01  C02  C01  C06  180.00   0.0  0
 7G0  CONST_11  H2   C03  C02  C01  180.00   0.0  0
 7G0  CONST_12  H4   C06  C01  C02  180.00   0.0  0
 7G0  CONST_13  H3   C04  C03  C02  180.00   0.0  0
 7G0  CONST_14  H1   C01  C02  C03  180.00   0.0  0
 7G0  Var_01    C10  C11  C12  C07  -53.15  30.0  1
 7G0  Var_02    C15  C14  C13  C09    6.73  30.0  1

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
 7G0  chir_01  C07  C08  C12  C05  positiv
 7G0  chir_02  C09  C08  C10  C13  negativ
 7G0  chir_03  C10  C15  C09  C11  positiv
 7G0  chir_04  C15  O02  C10  C14  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
 7G0  plan-1  C01  0.020
 7G0  plan-1  C02  0.020
 7G0  plan-1  C03  0.020
 7G0  plan-1  C04  0.020
 7G0  plan-1  C05  0.020
 7G0  plan-1  C06  0.020
 7G0  plan-1  O01  0.020
 7G0  plan-1  C07  0.020
 7G0  plan-1  H1   0.020
 7G0  plan-1  H2   0.020
 7G0  plan-1  H3   0.020
 7G0  plan-1  H4   0.020

