# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:50:40 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1OC[C@@H](O)CO)C(C)(C)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2
#
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
 T08  T08  (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol  ligand  69  31  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T08
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
 T08  O05  O  OH1   0  -0.662  -6.6684  -0.6058  -1.5673
 T08  C20  C  CH1   0   0.046  -6.0652  -1.3101  -0.5049
 T08  C21  C  CT    0  -0.132  -7.0926  -1.9753   0.4406
 T08  C24  C  CH3   0  -0.633  -8.0724  -2.7979  -0.4008
 T08  C23  C  CH3   0  -0.656  -6.3713  -2.9307   1.3971
 T08  C22  C  CH3   0  -0.670  -7.8763  -0.9408   1.2541
 T08  C19  C  CH2   0  -0.198  -5.0623  -0.4216   0.2185
 T08  O04  O  O2    0  -0.466  -4.0395  -0.1007  -0.7037
 T08  C16  C  CR6   0   0.336  -2.9847   0.6269  -0.2834
 T08  C17  C  CR16  0  -0.366  -2.8516   1.1510   0.9936
 T08  C18  C  CR16  0  -0.346  -1.7122   1.8778   1.3382
 T08  C15  C  CR6   0   0.013  -1.9719   0.8373  -1.2350
 T08  C25  C  CH3   0  -0.713  -2.1029   0.2739  -2.6192
 T08  C14  C  CR16  0  -0.321  -0.8554   1.5594  -0.8543
 T08  C13  C  CR6   0   0.167  -0.6917   2.0934   0.4283
 T08  C10  C  CT    0  -0.207   0.5741   2.8836   0.7478
 T08  C11  C  CH3   0  -0.660   0.5538   4.1706  -0.0871
 T08  C12  C  CH3   0  -0.658   0.6476   3.2884   2.2261
 T08  C7   C  CR6   0   0.168   1.7921   2.0129   0.4450
 T08  C6   C  CR16  0  -0.373   2.8972   2.4718  -0.2680
 T08  C5   C  CR6   0   0.024   4.0246   1.6911  -0.4980
 T08  C5A  C  CH3   0  -0.716   5.1916   2.2279  -1.2729
 T08  C8   C  CR16  0  -0.295   1.8477   0.7124   0.9327
 T08  C9   C  CR16  0  -0.368   2.9557  -0.0965   0.7251
 T08  C4   C  CR6   0   0.331   4.0484   0.3881   0.0121
 T08  O03  O  O2    0  -0.465   5.1661  -0.3276  -0.2386
 T08  C3   C  CH2   0  -0.194   5.2355  -1.6594   0.2225
 T08  C2   C  CH1   0  -0.041   6.5810  -2.2341  -0.1895
 T08  O02  O  OH1   0  -0.655   7.6578  -1.5085   0.3510
 T08  C1   C  CH2   0  -0.162   6.6302  -3.7110   0.1711
 T08  O01  O  OH1   0  -0.667   7.8304  -4.2568  -0.3172
 T08  H1   H  HOH1  0   0.441  -7.1595   0.1406  -1.2077
 T08  H2   H  HCH1  0   0.230  -5.5020  -2.1214  -0.9810
 T08  H3   H  HCH3  0   0.222  -7.5486  -3.5319  -1.0182
 T08  H4   H  HCH3  0   0.224  -8.7567  -3.3436   0.2513
 T08  H5   H  HCH3  0   0.228  -8.6729  -2.1728  -1.0608
 T08  H6   H  HCH3  0   0.229  -5.7330  -2.4148   2.1160
 T08  H7   H  HCH3  0   0.234  -7.0990  -3.5046   1.9731
 T08  H8   H  HCH3  0   0.229  -5.7477  -3.6442   0.8529
 T08  H9   H  HCH3  0   0.223  -8.4391  -0.2520   0.6195
 T08  H10  H  HCH3  0   0.239  -8.6033  -1.4416   1.8968
 T08  H11  H  HCH3  0   0.233  -7.2288  -0.3473   1.9017
 T08  H12  H  HCH2  0   0.221  -5.5503   0.4920   0.5822
 T08  H13  H  HCH2  0   0.230  -4.6432  -0.9364   1.0883
 T08  H14  H  HCR6  0   0.272  -3.6179   1.0041   1.7429
 T08  H15  H  HCR6  0   0.248  -1.6469   2.2634   2.3467
 T08  H16  H  HCH3  0   0.241  -3.0064   0.6290  -3.1177
 T08  H17  H  HCH3  0   0.239  -1.2494   0.5585  -3.2330
 T08  H18  H  HCH3  0   0.240  -2.1557  -0.8164  -2.6094
 T08  H19  H  HCR6  0   0.236  -0.0686   1.7010  -1.5885
 T08  H20  H  HCH3  0   0.243  -0.3508   4.7383   0.1333
 T08  H21  H  HCH3  0   0.231   1.4058   4.8138   0.1405
 T08  H22  H  HCH3  0   0.234   0.5643   3.9681  -1.1589
 T08  H23  H  HCH3  0   0.234   0.6103   2.4238   2.8898
 T08  H24  H  HCH3  0   0.243   1.5846   3.8125   2.4176
 T08  H25  H  HCH3  0   0.230  -0.1674   3.9617   2.4989
 T08  H26  H  HCR6  0   0.240   2.8995   3.4767  -0.6721
 T08  H27  H  HCH3  0   0.242   6.1002   2.2580  -0.6688
 T08  H28  H  HCH3  0   0.240   5.4160   1.6181  -2.1498
 T08  H29  H  HCH3  0   0.240   4.9898   3.2406  -1.6192
 T08  H30  H  HCR6  0   0.245   1.0075   0.3022   1.4802
 T08  H31  H  HCR6  0   0.273   2.9455  -1.1027   1.1218
 T08  H32  H  HCH2  0   0.223   5.1255  -1.7006   1.3148
 T08  H33  H  HCH2  0   0.227   4.4286  -2.2613  -0.2117
 T08  H34  H  HCH1  0   0.237   6.6751  -2.1423  -1.2770
 T08  H35  H  HOH1  0   0.444   7.6399  -1.5986   1.3103
 T08  H36  H  HCH2  0   0.197   6.5489  -3.8197   1.2628
 T08  H37  H  HCH2  0   0.203   5.7519  -4.2076  -0.2613
 T08  H38  H  HOH1  0   0.456   7.8512  -5.1883  -0.0813

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
 T08  O01  C1   single    1.406  0.020  1.406
 T08  C1   C2   single    1.521  0.020  1.521
 T08  O02  C2   single    1.406  0.020  1.406
 T08  C2   C3   single    1.520  0.020  1.520
 T08  C3   O03  single    1.411  0.020  1.411
 T08  O03  C4   single    1.351  0.020  1.351
 T08  C4   C9   aromatic  1.392  0.020  1.392
 T08  C4   C5   aromatic  1.399  0.020  1.399
 T08  C9   C8   aromatic  1.387  0.020  1.387
 T08  C5A  C5   single    1.500  0.020  1.500
 T08  C5   C6   aromatic  1.391  0.020  1.391
 T08  C8   C7   aromatic  1.390  0.020  1.390
 T08  C6   C7   aromatic  1.393  0.020  1.393
 T08  C7   C10  single    1.528  0.020  1.528
 T08  C11  C10  single    1.534  0.020  1.534
 T08  C10  C13  single    1.526  0.020  1.526
 T08  C10  C12  single    1.535  0.020  1.535
 T08  C23  C21  single    1.532  0.020  1.532
 T08  C18  C13  aromatic  1.384  0.020  1.384
 T08  C18  C17  aromatic  1.395  0.020  1.395
 T08  C13  C14  aromatic  1.399  0.020  1.399
 T08  C17  C16  aromatic  1.387  0.020  1.387
 T08  C14  C15  aromatic  1.383  0.020  1.383
 T08  C22  C21  single    1.532  0.020  1.532
 T08  C19  O04  single    1.414  0.020  1.414
 T08  C19  C20  single    1.523  0.020  1.523
 T08  C16  C15  aromatic  1.406  0.020  1.406
 T08  C16  O04  single    1.349  0.020  1.349
 T08  C21  C20  single    1.547  0.020  1.547
 T08  C21  C24  single    1.531  0.020  1.531
 T08  C15  C25  single    1.500  0.020  1.500
 T08  C20  O05  single    1.410  0.020  1.410
 T08  O05  H1   single    0.850  0.020  0.980
 T08  C20  H2   single    0.970  0.020  1.090
 T08  C24  H3   single    0.970  0.020  1.090
 T08  C24  H4   single    0.970  0.020  1.090
 T08  C24  H5   single    0.970  0.020  1.090
 T08  C23  H6   single    0.970  0.020  1.090
 T08  C23  H7   single    0.970  0.020  1.090
 T08  C23  H8   single    0.970  0.020  1.090
 T08  C22  H9   single    0.970  0.020  1.090
 T08  C22  H10  single    0.970  0.020  1.090
 T08  C22  H11  single    0.970  0.020  1.090
 T08  C19  H12  single    0.970  0.020  1.090
 T08  C19  H13  single    0.970  0.020  1.090
 T08  C17  H14  single    0.930  0.020  1.080
 T08  C18  H15  single    0.930  0.020  1.080
 T08  C25  H16  single    0.970  0.020  1.090
 T08  C25  H17  single    0.970  0.020  1.090
 T08  C25  H18  single    0.970  0.020  1.090
 T08  C14  H19  single    0.930  0.020  1.080
 T08  C11  H20  single    0.970  0.020  1.090
 T08  C11  H21  single    0.970  0.020  1.090
 T08  C11  H22  single    0.970  0.020  1.090
 T08  C12  H23  single    0.970  0.020  1.090
 T08  C12  H24  single    0.970  0.020  1.090
 T08  C12  H25  single    0.970  0.020  1.090
 T08  C6   H26  single    0.930  0.020  1.080
 T08  C5A  H27  single    0.970  0.020  1.090
 T08  C5A  H28  single    0.970  0.020  1.090
 T08  C5A  H29  single    0.970  0.020  1.090
 T08  C8   H30  single    0.930  0.020  1.080
 T08  C9   H31  single    0.930  0.020  1.080
 T08  C3   H32  single    0.970  0.020  1.090
 T08  C3   H33  single    0.970  0.020  1.090
 T08  C2   H34  single    0.970  0.020  1.090
 T08  O02  H35  single    0.850  0.020  0.980
 T08  C1   H36  single    0.970  0.020  1.090
 T08  C1   H37  single    0.970  0.020  1.090
 T08  O01  H38  single    0.850  0.020  0.980

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
 T08  H1   O05  C20  108.90  3.000
 T08  H2   C20  C19  107.44  3.000
 T08  H2   C20  C21  106.77  3.000
 T08  C19  C20  C21  113.46  3.000
 T08  H2   C20  O05  105.20  3.000
 T08  C21  C20  O05  113.03  3.000
 T08  C19  C20  O05  110.37  3.000
 T08  C22  C21  C23  109.29  3.000
 T08  C22  C21  C24  109.10  3.000
 T08  C23  C21  C24  108.01  3.000
 T08  C24  C21  C20  108.68  3.000
 T08  C22  C21  C20  111.97  3.000
 T08  C23  C21  C20  109.70  3.000
 T08  H5   C24  H4   107.65  3.000
 T08  H5   C24  H3   107.90  3.000
 T08  H4   C24  H3   107.60  3.000
 T08  H5   C24  C21  112.17  3.000
 T08  H4   C24  C21  109.97  3.000
 T08  H3   C24  C21  111.38  3.000
 T08  H8   C23  H7   107.46  3.000
 T08  H8   C23  H6   107.64  3.000
 T08  H7   C23  H6   106.91  3.000
 T08  H8   C23  C21  111.41  3.000
 T08  H7   C23  C21  110.10  3.000
 T08  H6   C23  C21  113.07  3.000
 T08  H11  C22  H10  107.17  3.000
 T08  H11  C22  H9   107.90  3.000
 T08  H10  C22  H9   106.74  3.000
 T08  H11  C22  C21  112.27  3.000
 T08  H10  C22  C21  110.09  3.000
 T08  H9   C22  C21  112.38  3.000
 T08  H13  C19  H12  107.36  3.000
 T08  H13  C19  O04  110.37  3.000
 T08  H12  C19  O04  110.41  3.000
 T08  H13  C19  C20  110.81  3.000
 T08  H12  C19  C20  110.50  3.000
 T08  O04  C19  C20  107.40  3.000
 T08  C16  O04  C19  119.01  3.000
 T08  C15  C16  C17  119.85  3.000
 T08  C15  C16  O04  115.68  3.000
 T08  C17  C16  O04  124.47  3.000
 T08  H14  C17  C18  118.57  3.000
 T08  H14  C17  C16  121.24  3.000
 T08  C18  C17  C16  120.19  3.000
 T08  H15  C18  C13  120.85  3.000
 T08  H15  C18  C17  117.74  3.000
 T08  C13  C18  C17  121.40  3.000
 T08  C14  C15  C25  121.37  3.000
 T08  C25  C15  C16  120.37  3.000
 T08  C14  C15  C16  118.26  3.000
 T08  H18  C25  H17  107.70  3.000
 T08  H18  C25  H16  106.80  3.000
 T08  H17  C25  H16  107.84  3.000
 T08  H18  C25  C15  111.78  3.000
 T08  H17  C25  C15  110.70  3.000
 T08  H16  C25  C15  111.82  3.000
 T08  H19  C14  C13  119.05  3.000
 T08  H19  C14  C15  117.84  3.000
 T08  C13  C14  C15  123.10  3.000
 T08  C10  C13  C14  119.12  3.000
 T08  C14  C13  C18  117.20  3.000
 T08  C10  C13  C18  123.69  3.000
 T08  C7   C10  C12  107.65  3.000
 T08  C12  C10  C11  107.67  3.000
 T08  C7   C10  C11  112.38  3.000
 T08  C12  C10  C13  112.21  3.000
 T08  C11  C10  C13  108.03  3.000
 T08  C7   C10  C13  108.95  3.000
 T08  H22  C11  H21  107.86  3.000
 T08  H22  C11  H20  107.65  3.000
 T08  H21  C11  H20  107.37  3.000
 T08  H22  C11  C10  112.26  3.000
 T08  H21  C11  C10  111.75  3.000
 T08  H20  C11  C10  109.74  3.000
 T08  H25  C12  H24  107.52  3.000
 T08  H25  C12  H23  108.15  3.000
 T08  H24  C12  H23  107.67  3.000
 T08  H25  C12  C10  111.57  3.000
 T08  H24  C12  C10  109.70  3.000
 T08  H23  C12  C10  112.05  3.000
 T08  C8   C7   C6   117.14  3.000
 T08  C6   C7   C10  123.11  3.000
 T08  C8   C7   C10  119.71  3.000
 T08  H26  C6   C5   117.23  3.000
 T08  H26  C6   C7   119.89  3.000
 T08  C5   C6   C7   122.88  3.000
 T08  C4   C5   C5A  120.55  3.000
 T08  C5A  C5   C6   121.01  3.000
 T08  C4   C5   C6   118.44  3.000
 T08  H29  C5A  H28  107.59  3.000
 T08  H29  C5A  H27  107.74  3.000
 T08  H28  C5A  H27  106.79  3.000
 T08  H29  C5A  C5   110.66  3.000
 T08  H28  C5A  C5   112.02  3.000
 T08  H27  C5A  C5   111.81  3.000
 T08  H30  C8   C9   118.30  3.000
 T08  H30  C8   C7   120.03  3.000
 T08  C9   C8   C7   121.66  3.000
 T08  H31  C9   C4   121.27  3.000
 T08  H31  C9   C8   118.68  3.000
 T08  C4   C9   C8   120.04  3.000
 T08  O03  C4   C9   124.07  3.000
 T08  C9   C4   C5   119.84  3.000
 T08  O03  C4   C5   116.09  3.000
 T08  C3   O03  C4   118.70  3.000
 T08  H33  C3   H32  107.42  3.000
 T08  H33  C3   C2   109.67  3.000
 T08  H32  C3   C2   110.12  3.000
 T08  H33  C3   O03  110.64  3.000
 T08  H32  C3   O03  110.81  3.000
 T08  C2   C3   O03  108.17  3.000
 T08  H34  C2   C1   108.29  3.000
 T08  H34  C2   O02  105.81  3.000
 T08  C1   C2   O02  112.65  3.000
 T08  H34  C2   C3   108.27  3.000
 T08  O02  C2   C3   112.24  3.000
 T08  C1   C2   C3   109.36  3.000
 T08  H35  O02  C2   108.67  3.000
 T08  H37  C1   H36  106.68  3.000
 T08  H37  C1   O01  111.76  3.000
 T08  H36  C1   O01  111.67  3.000
 T08  H37  C1   C2   108.66  3.000
 T08  H36  C1   C2   109.20  3.000
 T08  O01  C1   C2   108.80  3.000
 T08  H38  O01  C1   108.03  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
 T08  CONST_01  C13  C18  C17  C16    0.00   0.0  0
 T08  CONST_02  C13  C14  C15  C16    0.00   0.0  0
 T08  CONST_03  C14  C13  C18  C17    0.00   0.0  0
 T08  CONST_04  C14  C15  C16  C17    0.00   0.0  0
 T08  CONST_05  C15  C14  C13  C18    0.00   0.0  0
 T08  CONST_06  C15  C16  C17  C18    0.00   0.0  0
 T08  CONST_07  C4   C9   C8   C7     0.00   0.0  0
 T08  CONST_08  C4   C5   C6   C7     0.00   0.0  0
 T08  CONST_09  C9   C4   C5   C6     0.00   0.0  0
 T08  CONST_10  C9   C8   C7   C6     0.00   0.0  0
 T08  CONST_11  C8   C9   C4   C5     0.00   0.0  0
 T08  CONST_12  C8   C7   C6   C5     0.00   0.0  0
 T08  CONST_13  C18  C17  C16  O04  180.00   0.0  0
 T08  CONST_14  C14  C15  C16  O04  180.00   0.0  0
 T08  CONST_15  C10  C13  C18  C17  180.00   0.0  0
 T08  CONST_16  C25  C15  C16  C17  180.00   0.0  0
 T08  CONST_17  C10  C13  C14  C15  180.00   0.0  0
 T08  CONST_18  C13  C14  C15  C25  180.00   0.0  0
 T08  CONST_19  C9   C8   C7   C10  180.00   0.0  0
 T08  CONST_20  C5   C6   C7   C10  180.00   0.0  0
 T08  CONST_21  C5A  C5   C6   C7   180.00   0.0  0
 T08  CONST_22  O03  C4   C5   C6   180.00   0.0  0
 T08  CONST_23  C9   C4   C5   C5A  180.00   0.0  0
 T08  CONST_24  O03  C4   C9   C8   180.00   0.0  0
 T08  CONST_25  H15  C18  C17  C16  180.00   0.0  0
 T08  CONST_26  H19  C14  C15  C16  180.00   0.0  0
 T08  CONST_27  H14  C17  C16  C15  180.00   0.0  0
 T08  CONST_28  H31  C9   C8   C7   180.00   0.0  0
 T08  CONST_29  H30  C8   C7   C6   180.00   0.0  0
 T08  CONST_30  H26  C6   C7   C8   180.00   0.0  0
 T08  Var_01    C7   C10  C13  C18  124.81  30.0  2
 T08  Var_02    C8   C7   C10  C13  -49.01  30.0  2
 T08  Var_03    C17  C16  O04  C19   -3.30  30.0  1
 T08  Var_04    H16  C25  C15  C16   57.83  30.0  2
 T08  Var_05    H27  C5A  C5   C6   118.24  30.0  2
 T08  Var_06    C2   C3   O03  C4   179.86  30.0  1
 T08  Var_07    H12  C19  O04  C16   62.87  30.0  1
 T08  Var_08    H20  C11  C10  C13   57.51  30.0  3
 T08  Var_09    H23  C12  C10  C13   58.10  30.0  3
 T08  Var_10    H6   C23  C21  C20   68.23  30.0  3
 T08  Var_11    H9   C22  C21  C20   60.18  30.0  3
 T08  Var_12    H3   C24  C21  C20   56.12  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
 T08  chir_01  C20  C19  C21  O05  negativ
 T08  chir_02  C2   C1   O02  C3   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
 T08  plan-1  O04  0.020
 T08  plan-1  C16  0.020
 T08  plan-1  C17  0.020
 T08  plan-1  C18  0.020
 T08  plan-1  C15  0.020
 T08  plan-1  C25  0.020
 T08  plan-1  C14  0.020
 T08  plan-1  C13  0.020
 T08  plan-1  C10  0.020
 T08  plan-1  H14  0.020
 T08  plan-1  H15  0.020
 T08  plan-1  H19  0.020
 T08  plan-2  C10  0.020
 T08  plan-2  C7   0.020
 T08  plan-2  C6   0.020
 T08  plan-2  C5   0.020
 T08  plan-2  C5A  0.020
 T08  plan-2  C8   0.020
 T08  plan-2  C9   0.020
 T08  plan-2  C4   0.020
 T08  plan-2  O03  0.020
 T08  plan-2  H26  0.020
 T08  plan-2  H30  0.020
 T08  plan-2  H31  0.020

