# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 22:55:24 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@@]3(CCc4cc(O)ccc34)C[C@@H]1CC[C@@H]2O
#
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
 7G1  7G1  (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol  ligand  44  20  .  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_7G1
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
 7G1  C01  C  CH2   0  -0.422   0.2612  -0.2920  -1.3781
 7G1  C02  C  CT    0  -0.150  -0.3378  -0.4746   0.0356
 7G1  C03  C  CH2   0  -0.418   0.5164   0.2508   1.0887
 7G1  C04  C  CH1   0  -0.220   1.9739  -0.1375   0.9512
 7G1  C05  C  CT    0  -0.098   2.5482   0.1879  -0.4341
 7G1  C06  C  CH2   0  -0.415   1.7588  -0.5992  -1.4752
 7G1  C07  C  CR6   0   0.172  -1.7737  -0.0005   0.0283
 7G1  C08  C  CR6   0   0.084  -2.6656  -1.0641  -0.0654
 7G1  C09  C  CH2   0  -0.503  -1.9173  -2.3649  -0.1218
 7G1  C10  C  CH2   0  -0.451  -0.5140  -1.9788   0.3683
 7G1  C11  C  CR16  0  -0.329  -2.2593   1.2957   0.0589
 7G1  C12  C  CR16  0  -0.388  -3.6300   1.5254   0.0129
 7G1  C13  C  CR6   0   0.349  -4.5170   0.4527  -0.0711
 7G1  C14  C  CR16  0  -0.413  -4.0332  -0.8549  -0.1154
 7G1  O01  O  OH1   0  -0.640  -5.8573   0.6252  -0.1112
 7G1  C15  C  CH1   0   0.101   3.9943  -0.2618  -0.2125
 7G1  C16  C  CH2   0  -0.438   2.9938   0.4513   1.9259
 7G1  C17  C  CH2   0  -0.491   4.3441   0.2850   1.1910
 7G1  O02  O  OH1   0  -0.675   4.8477   0.1705  -1.2439
 7G1  C18  C  CH3   0  -0.670   2.5085   1.6864  -0.7560
 7G1  H1   H  HCH2  0   0.234  -0.2871  -0.9238  -2.0839
 7G1  H2   H  HCH2  0   0.228   0.0777   0.7359  -1.7059
 7G1  H3   H  HCH2  0   0.221   0.4114   1.3356   0.9861
 7G1  H4   H  HCH2  0   0.229   0.1422   0.0015   2.0869
 7G1  H5   H  HCH1  0   0.230   2.0316  -1.2306   1.0558
 7G1  H6   H  HCH2  0   0.216   1.9285  -1.6703  -1.3181
 7G1  H7   H  HCH2  0   0.226   2.1091  -0.3777  -2.4877
 7G1  H8   H  HCH2  0   0.249  -2.3737  -3.1486   0.4852
 7G1  H9   H  HCH2  0   0.244  -1.8933  -2.7406  -1.1497
 7G1  H10  H  HCH2  0   0.236   0.2630  -2.6070  -0.0686
 7G1  H11  H  HCH2  0   0.235  -0.4626  -2.1143   1.4521
 7G1  H12  H  HCR6  0   0.243  -1.5841   2.1416   0.1204
 7G1  H13  H  HCR6  0   0.262  -4.0086   2.5413   0.0472
 7G1  H14  H  HCR6  0   0.251  -4.7273  -1.6850  -0.1820
 7G1  H15  H  HOH1  0   0.471  -6.0732   1.5634  -0.0745
 7G1  H16  H  HCH1  0   0.194   3.9944  -1.3624  -0.1645
 7G1  H17  H  HCH2  0   0.220   2.7793   1.5053   2.1187
 7G1  H18  H  HCH2  0   0.230   2.9747  -0.0561   2.8913
 7G1  H19  H  HCH2  0   0.233   5.0198  -0.3902   1.7188
 7G1  H20  H  HCH2  0   0.227   4.8638   1.2410   1.0973
 7G1  H21  H  HOH1  0   0.447   5.7372  -0.1371  -1.0459
 7G1  H22  H  HCH3  0   0.232   3.0957   2.2843  -0.0578
 7G1  H23  H  HCH3  0   0.231   2.9052   1.8718  -1.7548
 7G1  H24  H  HCH3  0   0.226   1.4923   2.0785  -0.7397

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
 7G1  C17  C15  single    1.546  0.020  1.546
 7G1  C17  C16  single    1.546  0.020  1.546
 7G1  C10  C09  single    1.536  0.020  1.536
 7G1  C10  C02  single    1.551  0.020  1.551
 7G1  C15  O02  single    1.407  0.020  1.407
 7G1  C15  C05  single    1.531  0.020  1.531
 7G1  C16  C04  single    1.529  0.020  1.529
 7G1  C09  C08  single    1.502  0.020  1.502
 7G1  C04  C05  single    1.535  0.020  1.535
 7G1  C04  C03  single    1.515  0.020  1.515
 7G1  C01  C02  single    1.546  0.020  1.546
 7G1  C01  C06  single    1.532  0.020  1.532
 7G1  C02  C03  single    1.538  0.020  1.538
 7G1  C02  C07  single    1.512  0.020  1.512
 7G1  C05  C06  single    1.525  0.020  1.525
 7G1  C05  C18  single    1.533  0.020  1.533
 7G1  C08  C07  aromatic  1.391  0.020  1.391
 7G1  C08  C14  aromatic  1.384  0.020  1.384
 7G1  C07  C11  aromatic  1.385  0.020  1.385
 7G1  C14  C13  aromatic  1.395  0.020  1.395
 7G1  C11  C12  aromatic  1.391  0.020  1.391
 7G1  C13  C12  aromatic  1.395  0.020  1.395
 7G1  C13  O01  single    1.352  0.020  1.352
 7G1  C01  H1   single    0.970  0.020  1.090
 7G1  C01  H2   single    0.970  0.020  1.090
 7G1  C03  H3   single    0.970  0.020  1.090
 7G1  C03  H4   single    0.970  0.020  1.090
 7G1  C04  H5   single    0.970  0.020  1.090
 7G1  C06  H6   single    0.970  0.020  1.090
 7G1  C06  H7   single    0.970  0.020  1.090
 7G1  C09  H8   single    0.970  0.020  1.090
 7G1  C09  H9   single    0.970  0.020  1.090
 7G1  C10  H10  single    0.970  0.020  1.090
 7G1  C10  H11  single    0.970  0.020  1.090
 7G1  C11  H12  single    0.930  0.020  1.080
 7G1  C12  H13  single    0.930  0.020  1.080
 7G1  C14  H14  single    0.930  0.020  1.080
 7G1  O01  H15  single    0.850  0.020  0.980
 7G1  C15  H16  single    0.970  0.020  1.090
 7G1  C16  H17  single    0.970  0.020  1.090
 7G1  C16  H18  single    0.970  0.020  1.090
 7G1  C17  H19  single    0.970  0.020  1.090
 7G1  C17  H20  single    0.970  0.020  1.090
 7G1  O02  H21  single    0.850  0.020  0.980
 7G1  C18  H22  single    0.970  0.020  1.090
 7G1  C18  H23  single    0.970  0.020  1.090
 7G1  C18  H24  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
 7G1  H2   C01  H1   105.37  3.000
 7G1  H2   C01  C06  109.47  3.000
 7G1  H1   C01  C06  109.45  3.000
 7G1  H2   C01  C02  108.66  3.000
 7G1  H1   C01  C02  109.11  3.000
 7G1  C06  C01  C02  114.39  3.000
 7G1  C10  C02  C07  101.38  3.000
 7G1  C07  C02  C03  112.51  3.000
 7G1  C10  C02  C03  111.95  3.000
 7G1  C07  C02  C01  109.05  3.000
 7G1  C03  C02  C01  110.81  3.000
 7G1  C10  C02  C01  110.78  3.000
 7G1  H4   C03  H3   106.16  3.000
 7G1  H4   C03  C04  110.69  3.000
 7G1  H3   C03  C04  109.75  3.000
 7G1  H4   C03  C02  109.09  3.000
 7G1  H3   C03  C02  110.49  3.000
 7G1  C04  C03  C02  110.57  3.000
 7G1  H5   C04  C16  106.69  3.000
 7G1  H5   C04  C05  106.08  3.000
 7G1  C16  C04  C05  104.13  3.000
 7G1  H5   C04  C03  107.27  3.000
 7G1  C05  C04  C03  112.81  3.000
 7G1  C16  C04  C03  119.04  3.000
 7G1  C18  C05  C15  110.00  3.000
 7G1  C18  C05  C06  110.34  3.000
 7G1  C15  C05  C06  115.86  3.000
 7G1  C18  C05  C04  112.78  3.000
 7G1  C06  C05  C04  108.24  3.000
 7G1  C15  C05  C04   99.25  3.000
 7G1  H7   C06  H6   106.33  3.000
 7G1  H7   C06  C05  111.19  3.000
 7G1  H6   C06  C05  109.05  3.000
 7G1  H7   C06  C01  109.34  3.000
 7G1  H6   C06  C01  109.77  3.000
 7G1  C05  C06  C01  111.05  3.000
 7G1  C11  C07  C08  119.50  3.000
 7G1  C11  C07  C02  128.79  3.000
 7G1  C08  C07  C02  111.67  3.000
 7G1  C14  C08  C09  128.45  3.000
 7G1  C14  C08  C07  121.34  3.000
 7G1  C09  C08  C07  110.20  3.000
 7G1  H9   C09  H8   106.56  3.000
 7G1  H9   C09  C10  111.46  3.000
 7G1  H8   C09  C10  112.66  3.000
 7G1  H9   C09  C08  110.09  3.000
 7G1  H8   C09  C08  113.13  3.000
 7G1  C10  C09  C08  103.04  3.000
 7G1  H11  C10  H10  106.99  3.000
 7G1  H11  C10  C09  109.15  3.000
 7G1  H10  C10  C09  112.23  3.000
 7G1  H11  C10  C02  109.12  3.000
 7G1  H10  C10  C02  113.08  3.000
 7G1  C09  C10  C02  106.22  3.000
 7G1  H12  C11  C12  119.14  3.000
 7G1  H12  C11  C07  120.89  3.000
 7G1  C12  C11  C07  119.97  3.000
 7G1  H13  C12  C13  120.02  3.000
 7G1  H13  C12  C11  119.85  3.000
 7G1  C13  C12  C11  120.13  3.000
 7G1  O01  C13  C14  117.55  3.000
 7G1  O01  C13  C12  122.29  3.000
 7G1  C14  C13  C12  120.16  3.000
 7G1  H14  C14  C13  119.84  3.000
 7G1  H14  C14  C08  121.27  3.000
 7G1  C13  C14  C08  118.89  3.000
 7G1  H15  O01  C13  110.20  3.000
 7G1  H16  C15  O02  109.81  3.000
 7G1  H16  C15  C17  108.28  3.000
 7G1  O02  C15  C17  114.81  3.000
 7G1  H16  C15  C05  107.45  3.000
 7G1  O02  C15  C05  112.13  3.000
 7G1  C17  C15  C05  103.96  3.000
 7G1  H18  C16  H17  106.80  3.000
 7G1  H18  C16  C17  112.70  3.000
 7G1  H17  C16  C17  111.04  3.000
 7G1  H18  C16  C04  111.93  3.000
 7G1  H17  C16  C04  110.67  3.000
 7G1  C17  C16  C04  103.78  3.000
 7G1  H20  C17  H19  106.77  3.000
 7G1  H20  C17  C16  111.23  3.000
 7G1  H19  C17  C16  112.17  3.000
 7G1  H20  C17  C15  109.83  3.000
 7G1  H19  C17  C15  111.12  3.000
 7G1  C16  C17  C15  105.78  3.000
 7G1  H21  O02  C15  108.17  3.000
 7G1  H24  C18  H23  106.97  3.000
 7G1  H24  C18  H22  107.18  3.000
 7G1  H23  C18  H22  107.30  3.000
 7G1  H24  C18  C05  111.89  3.000
 7G1  H23  C18  C05  110.43  3.000
 7G1  H22  C18  C05  112.79  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
 7G1  CONST_01  C13  C14  C08  C07    0.00   0.0  0
 7G1  CONST_02  C13  C12  C11  C07    0.00   0.0  0
 7G1  CONST_03  C12  C11  C07  C08    0.00   0.0  0
 7G1  CONST_04  C12  C13  C14  C08    0.00   0.0  0
 7G1  CONST_05  C14  C08  C07  C11    0.00   0.0  0
 7G1  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 7G1  CONST_07  O01  C13  C14  C08  180.00   0.0  0
 7G1  CONST_08  O01  C13  C12  C11  180.00   0.0  0
 7G1  CONST_09  H12  C11  C07  C02    0.00   0.0  0
 7G1  CONST_10  H14  C14  C08  C07  180.00   0.0  0
 7G1  CONST_11  H13  C12  C11  C07  180.00   0.0  0
 7G1  Var_01    C08  C09  C10  C02  -26.31  30.0  1
 7G1  Var_02    C05  C06  C01  C02  -53.05  30.0  1
 7G1  Var_03    C15  C17  C16  C04    5.36  30.0  1
 7G1  Var_04    C10  C09  C08  C07   16.34  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
 7G1  chir_01  C02  C01  C03  C07  negativ
 7G1  chir_02  C04  C03  C05  C16  negativ
 7G1  chir_03  C05  C06  C04  C15  negativ
 7G1  chir_04  C15  O02  C05  C17  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
 7G1  plan-1  C02  0.020
 7G1  plan-1  C07  0.020
 7G1  plan-1  C08  0.020
 7G1  plan-1  C09  0.020
 7G1  plan-1  C11  0.020
 7G1  plan-1  C12  0.020
 7G1  plan-1  C13  0.020
 7G1  plan-1  C14  0.020
 7G1  plan-1  O01  0.020
 7G1  plan-1  H12  0.020
 7G1  plan-1  H13  0.020
 7G1  plan-1  H14  0.020

