# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 13:45:11 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)ccc1[C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3C2
#
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
 5CQ  5CQ  (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol  ligand  43  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5CQ
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
 5CQ  C01  C  CR16  0  -0.387   3.6639   1.4040  -0.0026
 5CQ  C02  C  CR6   0   0.346   4.4931   0.2920  -0.0759
 5CQ  C03  C  CR16  0  -0.382   3.9317  -0.9789  -0.0065
 5CQ  C04  C  CR6   0   0.059   2.5594  -1.1586   0.1390
 5CQ  C05  C  CR6   0   0.139   1.7154  -0.0404   0.2265
 5CQ  C06  C  CR16  0  -0.308   2.2967   1.2214   0.1455
 5CQ  C07  C  CH1   0  -0.346   0.2174  -0.1879   0.3481
 5CQ  C08  C  CH2   0  -0.412  -0.4618   0.0164  -1.0122
 5CQ  C09  C  CR15  0  -0.211  -1.9770  -0.1573  -0.9611
 5CQ  C10  C  CR5   0  -0.096  -2.6618   0.6568   0.1557
 5CQ  C11  C  CH2   0  -0.435  -1.9155   0.4697   1.4883
 5CQ  C12  C  CH2   0  -0.414  -0.4177   0.7357   1.3880
 5CQ  C13  C  CH2   0  -0.442  -2.4482  -1.6081  -0.7422
 5CQ  C14  C  CH2   0  -0.496  -3.7163  -1.5225   0.1314
 5CQ  C15  C  CR15  0   0.087  -4.0329  -0.0275   0.2656
 5CQ  O01  O  OH1   0  -0.680  -4.8514   0.4255  -0.7955
 5CQ  C16  C  CH3   0  -0.652  -2.7613   2.1421  -0.1765
 5CQ  O02  O  OH1   0  -0.638   5.8340   0.3842  -0.2156
 5CQ  C17  C  CH3   0  -0.758   2.0171  -2.5602   0.1936
 5CQ  H1   H  HCR6  0   0.263   4.0740   2.4059  -0.0623
 5CQ  H2   H  HCR6  0   0.249   4.5824  -1.8438  -0.0697
 5CQ  H3   H  HCR6  0   0.242   1.6691   2.1031   0.1956
 5CQ  H4   H  HCH1  0   0.232   0.0046  -1.2078   0.6838
 5CQ  H5   H  HCH2  0   0.223  -0.2207   1.0229  -1.3735
 5CQ  H6   H  HCH2  0   0.229  -0.0372  -0.6758  -1.7469
 5CQ  H7   H  HCR5  0   0.227  -2.3815   0.1897  -1.9175
 5CQ  H8   H  HCH2  0   0.230  -2.3636   1.1216   2.2446
 5CQ  H9   H  HCH2  0   0.230  -2.0506  -0.5513   1.8592
 5CQ  H10  H  HCH2  0   0.233   0.0459   0.5683   2.3634
 5CQ  H11  H  HCH2  0   0.216  -0.2346   1.7840   1.1361
 5CQ  H12  H  HCH2  0   0.233  -2.6429  -2.0977  -1.6974
 5CQ  H13  H  HCH2  0   0.224  -1.6787  -2.2044  -0.2471
 5CQ  H14  H  HCH2  0   0.238  -4.5620  -2.0680  -0.2942
 5CQ  H15  H  HCH2  0   0.231  -3.5408  -1.9596   1.1153
 5CQ  H16  H  HCR5  0   0.200  -4.5068   0.1994   1.2322
 5CQ  H17  H  HOH1  0   0.444  -5.6595  -0.0958  -0.7879
 5CQ  H18  H  HCH3  0   0.229  -3.2218   2.3095  -1.1497
 5CQ  H19  H  HCH3  0   0.219  -3.3519   2.6764   0.5715
 5CQ  H20  H  HCH3  0   0.222  -1.7767   2.6111  -0.2047
 5CQ  H21  H  HOH1  0   0.471   6.0988   1.3087  -0.2731
 5CQ  H22  H  HCH3  0   0.247   1.5368  -2.7718   1.1508
 5CQ  H23  H  HCH3  0   0.243   1.2709  -2.7376  -0.5831
 5CQ  H24  H  HCH3  0   0.253   2.8116  -3.2924   0.0581

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
 5CQ  C14  C15  single    1.534  0.020  1.534
 5CQ  C14  C13  single    1.542  0.020  1.542
 5CQ  O01  C15  single    1.415  0.020  1.415
 5CQ  C15  C10  single    1.536  0.020  1.536
 5CQ  C13  C09  single    1.541  0.020  1.541
 5CQ  C10  C09  single    1.542  0.020  1.542
 5CQ  C10  C11  single    1.539  0.020  1.539
 5CQ  C10  C16  single    1.525  0.020  1.525
 5CQ  C09  C08  single    1.526  0.020  1.526
 5CQ  C11  C12  single    1.525  0.020  1.525
 5CQ  C08  C07  single    1.534  0.020  1.534
 5CQ  C12  C07  single    1.529  0.020  1.529
 5CQ  C07  C05  single    1.510  0.020  1.510
 5CQ  C17  C04  single    1.504  0.020  1.504
 5CQ  C05  C04  aromatic  1.404  0.020  1.404
 5CQ  C05  C06  aromatic  1.392  0.020  1.392
 5CQ  C04  C03  aromatic  1.392  0.020  1.392
 5CQ  C06  C01  aromatic  1.387  0.020  1.387
 5CQ  C03  C02  aromatic  1.391  0.020  1.391
 5CQ  C01  C02  aromatic  1.389  0.020  1.389
 5CQ  C02  O02  single    1.351  0.020  1.351
 5CQ  C01  H1   single    0.930  0.020  1.080
 5CQ  C03  H2   single    0.930  0.020  1.080
 5CQ  C06  H3   single    0.930  0.020  1.080
 5CQ  C07  H4   single    0.970  0.020  1.090
 5CQ  C08  H5   single    0.970  0.020  1.090
 5CQ  C08  H6   single    0.970  0.020  1.090
 5CQ  C09  H7   single    0.970  0.020  1.090
 5CQ  C11  H8   single    0.970  0.020  1.090
 5CQ  C11  H9   single    0.970  0.020  1.090
 5CQ  C12  H10  single    0.970  0.020  1.090
 5CQ  C12  H11  single    0.970  0.020  1.090
 5CQ  C13  H12  single    0.970  0.020  1.090
 5CQ  C13  H13  single    0.970  0.020  1.090
 5CQ  C14  H14  single    0.970  0.020  1.090
 5CQ  C14  H15  single    0.970  0.020  1.090
 5CQ  C15  H16  single    0.970  0.020  1.090
 5CQ  O01  H17  single    0.850  0.020  0.980
 5CQ  C16  H18  single    0.970  0.020  1.090
 5CQ  C16  H19  single    0.970  0.020  1.090
 5CQ  C16  H20  single    0.970  0.020  1.090
 5CQ  O02  H21  single    0.850  0.020  0.980
 5CQ  C17  H22  single    0.970  0.020  1.090
 5CQ  C17  H23  single    0.970  0.020  1.090
 5CQ  C17  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
 5CQ  H1   C01  C06  120.03  3.000
 5CQ  H1   C01  C02  120.73  3.000
 5CQ  C06  C01  C02  119.25  3.000
 5CQ  O02  C02  C03  117.90  3.000
 5CQ  O02  C02  C01  122.90  3.000
 5CQ  C03  C02  C01  119.20  3.000
 5CQ  H2   C03  C04  119.66  3.000
 5CQ  H2   C03  C02  118.93  3.000
 5CQ  C04  C03  C02  121.41  3.000
 5CQ  C17  C04  C05  121.55  3.000
 5CQ  C05  C04  C03  119.77  3.000
 5CQ  C17  C04  C03  118.67  3.000
 5CQ  C07  C05  C06  120.51  3.000
 5CQ  C06  C05  C04  117.87  3.000
 5CQ  C07  C05  C04  121.58  3.000
 5CQ  H3   C06  C05  119.55  3.000
 5CQ  H3   C06  C01  117.95  3.000
 5CQ  C05  C06  C01  122.50  3.000
 5CQ  H4   C07  C12  105.87  3.000
 5CQ  H4   C07  C08  108.06  3.000
 5CQ  C12  C07  C08  109.80  3.000
 5CQ  H4   C07  C05  107.97  3.000
 5CQ  C12  C07  C05  114.06  3.000
 5CQ  C08  C07  C05  110.78  3.000
 5CQ  H6   C08  H5   105.90  3.000
 5CQ  H6   C08  C09  109.60  3.000
 5CQ  H5   C08  C09  109.51  3.000
 5CQ  H6   C08  C07  109.82  3.000
 5CQ  H5   C08  C07  108.49  3.000
 5CQ  C09  C08  C07  113.25  3.000
 5CQ  H7   C09  C13  108.03  3.000
 5CQ  H7   C09  C10  107.53  3.000
 5CQ  C13  C09  C10  104.97  3.000
 5CQ  H7   C09  C08  107.55  3.000
 5CQ  C10  C09  C08  113.89  3.000
 5CQ  C13  C09  C08  114.55  3.000
 5CQ  C16  C10  C15  113.02  3.000
 5CQ  C16  C10  C11  109.79  3.000
 5CQ  C15  C10  C11  108.47  3.000
 5CQ  C16  C10  C09  112.66  3.000
 5CQ  C11  C10  C09  110.34  3.000
 5CQ  C15  C10  C09  102.30  3.000
 5CQ  H9   C11  H8   105.72  3.000
 5CQ  H9   C11  C12  107.83  3.000
 5CQ  H8   C11  C12  110.11  3.000
 5CQ  H9   C11  C10  110.30  3.000
 5CQ  H8   C11  C10  109.12  3.000
 5CQ  C12  C11  C10  113.47  3.000
 5CQ  H11  C12  H10  106.34  3.000
 5CQ  H11  C12  C11  110.29  3.000
 5CQ  H10  C12  C11  109.35  3.000
 5CQ  H11  C12  C07  110.66  3.000
 5CQ  H10  C12  C07  109.78  3.000
 5CQ  C11  C12  C07  110.33  3.000
 5CQ  H13  C13  H12  106.12  3.000
 5CQ  H13  C13  C14  110.66  3.000
 5CQ  H12  C13  C14  111.97  3.000
 5CQ  H13  C13  C09  111.28  3.000
 5CQ  H12  C13  C09  110.65  3.000
 5CQ  C14  C13  C09  106.23  3.000
 5CQ  H15  C14  H14  106.01  3.000
 5CQ  H15  C14  C15  110.17  3.000
 5CQ  H14  C14  C15  111.16  3.000
 5CQ  H15  C14  C13  110.87  3.000
 5CQ  H14  C14  C13  112.84  3.000
 5CQ  C15  C14  C13  105.87  3.000
 5CQ  H16  C15  O01  110.11  3.000
 5CQ  H16  C15  C14  111.52  3.000
 5CQ  O01  C15  C14  111.46  3.000
 5CQ  H16  C15  C10  110.82  3.000
 5CQ  O01  C15  C10  108.67  3.000
 5CQ  C14  C15  C10  104.10  3.000
 5CQ  H17  O01  C15  107.86  3.000
 5CQ  H20  C16  H19  107.18  3.000
 5CQ  H20  C16  H18  106.99  3.000
 5CQ  H19  C16  H18  107.94  3.000
 5CQ  H20  C16  C10  111.43  3.000
 5CQ  H19  C16  C10  111.25  3.000
 5CQ  H18  C16  C10  111.82  3.000
 5CQ  H21  O02  C02  110.14  3.000
 5CQ  H24  C17  H23  107.52  3.000
 5CQ  H24  C17  H22  107.45  3.000
 5CQ  H23  C17  H22  106.96  3.000
 5CQ  H24  C17  C04  111.04  3.000
 5CQ  H23  C17  C04  111.85  3.000
 5CQ  H22  C17  C04  111.78  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
 5CQ  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 5CQ  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 5CQ  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 5CQ  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 5CQ  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 5CQ  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 5CQ  CONST_07  C07  C05  C06  C01  180.00   0.0  0
 5CQ  CONST_08  C07  C05  C04  C03  180.00   0.0  0
 5CQ  CONST_09  C17  C04  C03  C02  180.00   0.0  0
 5CQ  CONST_10  O02  C02  C03  C04  180.00   0.0  0
 5CQ  CONST_11  C17  C04  C05  C06  180.00   0.0  0
 5CQ  CONST_12  O02  C02  C01  C06  180.00   0.0  0
 5CQ  CONST_13  C17  C04  C05  C07    0.00   0.0  0
 5CQ  CONST_14  H2   C03  C02  C01  180.00   0.0  0
 5CQ  CONST_15  H3   C06  C01  C02  180.00   0.0  0
 5CQ  CONST_16  H1   C01  C02  C03  180.00   0.0  0
 5CQ  Var_01    C10  C11  C12  C07  -58.25  30.0  1
 5CQ  Var_02    C15  C14  C13  C09    6.05  30.0  1
 5CQ  Var_03    H22  C17  C04  C03  117.20  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
 5CQ  chir_01  C07  C08  C12  C05  positiv
 5CQ  chir_02  C09  C08  C10  C13  positiv
 5CQ  chir_03  C10  C11  C09  C15  negativ
 5CQ  chir_04  C15  O01  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
 5CQ  plan-1  C01  0.020
 5CQ  plan-1  C02  0.020
 5CQ  plan-1  C03  0.020
 5CQ  plan-1  C04  0.020
 5CQ  plan-1  C05  0.020
 5CQ  plan-1  C06  0.020
 5CQ  plan-1  C07  0.020
 5CQ  plan-1  O02  0.020
 5CQ  plan-1  C17  0.020
 5CQ  plan-1  H1   0.020
 5CQ  plan-1  H2   0.020
 5CQ  plan-1  H3   0.020

