# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 00:37:31 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@@H](O)COc1ccc(cc1)C(C)(C)c2ccc(OC[C@@H](O)CO)cc2
#
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
 W07  W07  (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)propan-2-yl]phenoxy}propane-1,2-diol  ligand  63  29  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W07
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
 W07  C4   C  CR6   0   0.368  -3.8903  -0.4328  -0.4177
 W07  C3   C  CH2   0  -0.195  -5.1155   1.4830   0.2697
 W07  C2   C  CH1   0  -0.040  -6.2832   2.3164  -0.2333
 W07  C5   C  CR16  0  -0.333  -3.7126  -1.4465  -1.3552
 W07  C6   C  CR16  0  -0.321  -2.6865  -2.3673  -1.2090
 W07  C9   C  CR16  0  -0.367  -3.0229  -0.3649   0.6715
 W07  C8   C  CR16  0  -0.277  -2.0010  -1.2950   0.7956
 W07  C1   C  CH2   0  -0.164  -6.4785   3.5138   0.6837
 W07  C11  C  CH3   0  -0.659  -0.5081  -4.2642  -1.1203
 W07  C13  C  CR6   0   0.156   0.6440  -2.5445   0.2335
 W07  C16  C  CR6   0   0.368   3.0703  -1.1129   0.4252
 W07  C17  C  CR16  0  -0.334   2.7313  -2.0709   1.3770
 W07  C18  C  CR16  0  -0.322   1.5385  -2.7704   1.2769
 W07  C19  C  CH2   0  -0.202   4.5691   0.5994  -0.2627
 W07  C20  C  CH1   0   0.042   5.8677   1.2167   0.2403
 W07  C21  C  CT    0  -0.129   6.4030   2.3521  -0.6640
 W07  O01  O  OH1   0  -0.667  -7.4785   4.3415   0.1430
 W07  O02  O  OH1   0  -0.655  -7.4549   1.5544  -0.3888
 W07  O03  O  O2    0  -0.473  -4.9057   0.4265  -0.6433
 W07  C7   C  CR6   0   0.155  -1.8028  -2.3129  -0.1337
 W07  C12  C  CH3   0  -0.660  -0.9945  -4.1645   1.3039
 W07  C14  C  CR16  0  -0.275   1.0044  -1.5887  -0.7125
 W07  C15  C  CR16  0  -0.368   2.1933  -0.8774  -0.6326
 W07  O04  O  O2    0  -0.474   4.2433  -0.4718   0.6030
 W07  O05  O  OH1   0  -0.662   5.7363   1.6112   1.5877
 W07  C22  C  CH3   0  -0.635   7.7351   2.8426  -0.0895
 W07  C23  C  CH3   0  -0.658   6.6589   1.8237  -2.0786
 W07  C24  C  CH3   0  -0.670   5.4287   3.5322  -0.7374
 W07  H1   H  HCH2  0   0.229  -4.2226   2.1138   0.3464
 W07  H2   H  HCH2  0   0.224  -5.3304   1.0912   1.2727
 W07  H3   H  HCH1  0   0.238  -6.0337   2.6863  -1.2337
 W07  H4   H  HCR6  0   0.257  -4.3802  -1.5089  -2.2059
 W07  H5   H  HCR6  0   0.251  -2.5864  -3.1342  -1.9650
 W07  H6   H  HCR6  0   0.275  -3.1215   0.4037   1.4256
 W07  H7   H  HCR6  0   0.248  -1.3315  -1.2051   1.6431
 W07  H8   H  HCH2  0   0.198  -6.7457   3.1580   1.6896
 W07  H9   H  HCH2  0   0.203  -5.5213   4.0426   0.7799
 W07  H10  H  HCH3  0   0.244   0.3326  -4.9357  -0.9416
 W07  H11  H  HCH3  0   0.232  -1.3967  -4.8833  -1.2591
 W07  H12  H  HCH3  0   0.236  -0.3139  -3.7326  -2.0526
 W07  H13  H  HCR6  0   0.256   3.4050  -2.2621   2.2033
 W07  H14  H  HCR6  0   0.250   1.3171  -3.5003   2.0439
 W07  H15  H  HCH2  0   0.221   3.7604   1.3411  -0.2675
 W07  H16  H  HCH2  0   0.233   4.6883   0.2364  -1.2880
 W07  H17  H  HCH1  0   0.232   6.6286   0.4269   0.2468
 W07  H18  H  HOH1  0   0.457  -7.6162   5.0751   0.7484
 W07  H19  H  HOH1  0   0.444  -7.7536   1.2626   0.4798
 W07  H20  H  HCH3  0   0.235  -1.0585  -3.5682   2.2145
 W07  H21  H  HCH3  0   0.244  -1.9556  -4.6601   1.1631
 W07  H22  H  HCH3  0   0.232  -0.2445  -4.9419   1.4606
 W07  H23  H  HCR6  0   0.249   0.3394  -1.3794  -1.5425
 W07  H24  H  HCR6  0   0.273   2.4144  -0.1483  -1.4004
 W07  H25  H  HOH1  0   0.442   5.0669   2.3010   1.6489
 W07  H26  H  HCH3  0   0.228   7.6243   3.2499   0.9152
 W07  H27  H  HCH3  0   0.222   8.4692   2.0345  -0.0443
 W07  H28  H  HCH3  0   0.225   8.1491   3.6292  -0.7230
 W07  H29  H  HCH3  0   0.234   7.1599   2.5871  -2.6768
 W07  H30  H  HCH3  0   0.229   7.3032   0.9413  -2.0653
 W07  H31  H  HCH3  0   0.230   5.7400   1.5597  -2.6037
 W07  H32  H  HCH3  0   0.223   5.2211   3.9666   0.2435
 W07  H33  H  HCH3  0   0.239   5.8564   4.3300  -1.3472
 W07  H34  H  HCH3  0   0.232   4.4749   3.2583  -1.1911
 W07  C10  C  CT    0  -0.209  -0.6661  -3.3116   0.0716

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
 W07  O02  C2   single    1.406  0.020  1.406
 W07  O01  C1   single    1.406  0.020  1.406
 W07  C1   C2   single    1.521  0.020  1.521
 W07  C3   C2   single    1.520  0.020  1.520
 W07  C3   O03  single    1.412  0.020  1.412
 W07  O03  C4   single    1.349  0.020  1.349
 W07  C4   C5   aromatic  1.392  0.020  1.392
 W07  C4   C9   aromatic  1.394  0.020  1.394
 W07  C5   C6   aromatic  1.386  0.020  1.386
 W07  C9   C8   aromatic  1.387  0.020  1.387
 W07  C6   C7   aromatic  1.393  0.020  1.393
 W07  C8   C7   aromatic  1.393  0.020  1.393
 W07  C7   C10  single    1.527  0.020  1.527
 W07  C11  C10  single    1.534  0.020  1.534
 W07  C10  C13  single    1.527  0.020  1.527
 W07  C10  C12  single    1.534  0.020  1.534
 W07  C22  C21  single    1.531  0.020  1.531
 W07  C13  C18  aromatic  1.393  0.020  1.393
 W07  C13  C14  aromatic  1.392  0.020  1.392
 W07  C18  C17  aromatic  1.386  0.020  1.386
 W07  C14  C15  aromatic  1.388  0.020  1.388
 W07  C23  C21  single    1.532  0.020  1.532
 W07  C17  C16  aromatic  1.392  0.020  1.392
 W07  C15  C16  aromatic  1.394  0.020  1.394
 W07  C16  O04  single    1.349  0.020  1.349
 W07  C21  C24  single    1.532  0.020  1.532
 W07  C21  C20  single    1.547  0.020  1.547
 W07  O04  C19  single    1.415  0.020  1.415
 W07  C19  C20  single    1.523  0.020  1.523
 W07  C20  O05  single    1.410  0.020  1.410
 W07  C3   H1   single    0.970  0.020  1.090
 W07  C3   H2   single    0.970  0.020  1.090
 W07  C2   H3   single    0.970  0.020  1.090
 W07  C5   H4   single    0.930  0.020  1.080
 W07  C6   H5   single    0.930  0.020  1.080
 W07  C9   H6   single    0.930  0.020  1.080
 W07  C8   H7   single    0.930  0.020  1.080
 W07  C1   H8   single    0.970  0.020  1.090
 W07  C1   H9   single    0.970  0.020  1.090
 W07  C11  H10  single    0.970  0.020  1.090
 W07  C11  H11  single    0.970  0.020  1.090
 W07  C11  H12  single    0.970  0.020  1.090
 W07  C17  H13  single    0.930  0.020  1.080
 W07  C18  H14  single    0.930  0.020  1.080
 W07  C19  H15  single    0.970  0.020  1.090
 W07  C19  H16  single    0.970  0.020  1.090
 W07  C20  H17  single    0.970  0.020  1.090
 W07  O01  H18  single    0.850  0.020  0.980
 W07  O02  H19  single    0.850  0.020  0.980
 W07  C12  H20  single    0.970  0.020  1.090
 W07  C12  H21  single    0.970  0.020  1.090
 W07  C12  H22  single    0.970  0.020  1.090
 W07  C14  H23  single    0.930  0.020  1.080
 W07  C15  H24  single    0.930  0.020  1.080
 W07  O05  H25  single    0.850  0.020  0.980
 W07  C22  H26  single    0.970  0.020  1.090
 W07  C22  H27  single    0.970  0.020  1.090
 W07  C22  H28  single    0.970  0.020  1.090
 W07  C23  H29  single    0.970  0.020  1.090
 W07  C23  H30  single    0.970  0.020  1.090
 W07  C23  H31  single    0.970  0.020  1.090
 W07  C24  H32  single    0.970  0.020  1.090
 W07  C24  H33  single    0.970  0.020  1.090
 W07  C24  H34  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
 W07  O03  C4   C9   124.61  3.000
 W07  C9   C4   C5   118.83  3.000
 W07  O03  C4   C5   116.56  3.000
 W07  H2   C3   H1   107.51  3.000
 W07  H2   C3   O03  110.65  3.000
 W07  H1   C3   O03  110.79  3.000
 W07  H2   C3   C2   110.33  3.000
 W07  H1   C3   C2   109.48  3.000
 W07  O03  C3   C2   108.08  3.000
 W07  H3   C2   O02  105.77  3.000
 W07  H3   C2   C1   108.30  3.000
 W07  O02  C2   C1   112.72  3.000
 W07  H3   C2   C3   108.20  3.000
 W07  C1   C2   C3   109.31  3.000
 W07  O02  C2   C3   112.30  3.000
 W07  H4   C5   C6   120.05  3.000
 W07  H4   C5   C4   119.48  3.000
 W07  C6   C5   C4   120.47  3.000
 W07  H5   C6   C7   120.56  3.000
 W07  H5   C6   C5   117.76  3.000
 W07  C7   C6   C5   121.68  3.000
 W07  H6   C9   C8   118.77  3.000
 W07  H6   C9   C4   121.52  3.000
 W07  C8   C9   C4   119.71  3.000
 W07  H7   C8   C7   119.64  3.000
 W07  H7   C8   C9   118.00  3.000
 W07  C7   C8   C9   122.35  3.000
 W07  H9   C1   H8   106.70  3.000
 W07  H9   C1   O01  111.73  3.000
 W07  H8   C1   O01  111.67  3.000
 W07  H9   C1   C2   108.67  3.000
 W07  H8   C1   C2   109.14  3.000
 W07  O01  C1   C2   108.84  3.000
 W07  H12  C11  H11  108.21  3.000
 W07  H12  C11  H10  107.63  3.000
 W07  H11  C11  H10  107.40  3.000
 W07  H12  C11  C10  112.32  3.000
 W07  H11  C11  C10  111.53  3.000
 W07  H10  C11  C10  109.54  3.000
 W07  C14  C13  C18  117.01  3.000
 W07  C14  C13  C10  119.66  3.000
 W07  C18  C13  C10  123.31  3.000
 W07  O04  C16  C15  124.54  3.000
 W07  O04  C16  C17  116.67  3.000
 W07  C15  C16  C17  118.80  3.000
 W07  H13  C17  C18  120.08  3.000
 W07  H13  C17  C16  119.44  3.000
 W07  C18  C17  C16  120.48  3.000
 W07  H14  C18  C17  117.73  3.000
 W07  H14  C18  C13  120.61  3.000
 W07  C17  C18  C13  121.66  3.000
 W07  H16  C19  H15  107.48  3.000
 W07  H16  C19  O04  110.31  3.000
 W07  H15  C19  O04  110.16  3.000
 W07  H16  C19  C20  110.55  3.000
 W07  H15  C19  C20  110.84  3.000
 W07  O04  C19  C20  107.52  3.000
 W07  H17  C20  O05  105.10  3.000
 W07  H17  C20  C21  106.97  3.000
 W07  O05  C20  C21  112.67  3.000
 W07  H17  C20  C19  107.55  3.000
 W07  O05  C20  C19  110.45  3.000
 W07  C21  C20  C19  113.54  3.000
 W07  C24  C21  C23  109.13  3.000
 W07  C24  C21  C22  108.93  3.000
 W07  C23  C21  C22  108.16  3.000
 W07  C24  C21  C20  111.92  3.000
 W07  C23  C21  C20  110.16  3.000
 W07  C22  C21  C20  108.47  3.000
 W07  H18  O01  C1   107.99  3.000
 W07  H19  O02  C2   108.83  3.000
 W07  C3   O03  C4   118.70  3.000
 W07  C8   C7   C10  119.62  3.000
 W07  C10  C7   C6   123.41  3.000
 W07  C8   C7   C6   116.96  3.000
 W07  H22  C12  H21  107.49  3.000
 W07  H22  C12  H20  108.05  3.000
 W07  H21  C12  H20  107.73  3.000
 W07  H22  C12  C10  111.36  3.000
 W07  H21  C12  C10  109.73  3.000
 W07  H20  C12  C10  112.29  3.000
 W07  H23  C14  C15  118.08  3.000
 W07  H23  C14  C13  119.61  3.000
 W07  C15  C14  C13  122.31  3.000
 W07  H24  C15  C14  118.67  3.000
 W07  H24  C15  C16  121.59  3.000
 W07  C14  C15  C16  119.74  3.000
 W07  C19  O04  C16  118.65  3.000
 W07  H25  O05  C20  109.02  3.000
 W07  H28  C22  H27  107.59  3.000
 W07  H28  C22  H26  107.71  3.000
 W07  H27  C22  H26  107.86  3.000
 W07  H28  C22  C21  110.06  3.000
 W07  H27  C22  C21  111.29  3.000
 W07  H26  C22  C21  112.16  3.000
 W07  H31  C23  H30  107.88  3.000
 W07  H31  C23  H29  106.99  3.000
 W07  H30  C23  H29  107.51  3.000
 W07  H31  C23  C21  112.79  3.000
 W07  H30  C23  C21  111.46  3.000
 W07  H29  C23  C21  109.97  3.000
 W07  H34  C24  H33  107.08  3.000
 W07  H34  C24  H32  107.88  3.000
 W07  H33  C24  H32  106.59  3.000
 W07  H34  C24  C21  112.48  3.000
 W07  H33  C24  C21  109.91  3.000
 W07  H32  C24  C21  112.59  3.000
 W07  C12  C10  C7   108.20  3.000
 W07  C12  C10  C13  112.19  3.000
 W07  C7   C10  C13  108.94  3.000
 W07  C12  C10  C11  107.51  3.000
 W07  C13  C10  C11  107.82  3.000
 W07  C7   C10  C11  112.23  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
 W07  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 W07  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 W07  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 W07  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 W07  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 W07  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 W07  CONST_07  C16  C17  C18  C13     0.00   0.0  0
 W07  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 W07  CONST_09  C14  C13  C18  C17     0.00   0.0  0
 W07  CONST_10  C14  C15  C16  C17     0.00   0.0  0
 W07  CONST_11  C15  C14  C13  C18     0.00   0.0  0
 W07  CONST_12  C15  C16  C17  C18     0.00   0.0  0
 W07  CONST_13  C10  C7   C6   C5    180.00   0.0  0
 W07  CONST_14  O03  C4   C5   C6    180.00   0.0  0
 W07  CONST_15  C9   C8   C7   C10   180.00   0.0  0
 W07  CONST_16  C17  C18  C13  C10   180.00   0.0  0
 W07  CONST_17  C15  C14  C13  C10   180.00   0.0  0
 W07  CONST_18  O03  C4   C9   C8    180.00   0.0  0
 W07  CONST_19  O04  C16  C17  C18   180.00   0.0  0
 W07  CONST_20  O04  C16  C15  C14   180.00   0.0  0
 W07  CONST_21  H5   C6   C5   C4    180.00   0.0  0
 W07  CONST_22  H7   C8   C9   C4    180.00   0.0  0
 W07  CONST_23  H6   C9   C4   C5    180.00   0.0  0
 W07  CONST_24  H4   C5   C4   C9    180.00   0.0  0
 W07  CONST_25  H13  C17  C18  C13   180.00   0.0  0
 W07  CONST_26  H24  C15  C14  C13   180.00   0.0  0
 W07  CONST_27  H14  C18  C17  C16   180.00   0.0  0
 W07  CONST_28  H23  C14  C15  C16   180.00   0.0  0
 W07  Var_01    C13  C10  C7   C6    126.28  30.0  2
 W07  Var_02    C7   C10  C13  C18   129.87  30.0  3
 W07  Var_03    C5   C4   O03  C3   -179.15  30.0  2
 W07  Var_04    C15  C16  O04  C19     6.03  30.0  2
 W07  Var_05    C2   C3   O03  C4    178.42  30.0  1
 W07  Var_06    C20  C19  O04  C16   174.77  30.0  3
 W07  Var_07    H10  C11  C10  C13    58.27  30.0  3
 W07  Var_08    H20  C12  C10  C13    57.82  30.0  3
 W07  Var_09    H26  C22  C21  C20   -61.50  30.0  3
 W07  Var_10    H29  C23  C21  C20  -172.45  30.0  3
 W07  Var_11    H32  C24  C21  C20    58.93  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
 W07  chir_01  C2   O02  C1   C3   negativ
 W07  chir_02  C20  C21  C19  O05  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
 W07  plan-1  C4   0.020
 W07  plan-1  C5   0.020
 W07  plan-1  C6   0.020
 W07  plan-1  C9   0.020
 W07  plan-1  C8   0.020
 W07  plan-1  O03  0.020
 W07  plan-1  C7   0.020
 W07  plan-1  H4   0.020
 W07  plan-1  H5   0.020
 W07  plan-1  H6   0.020
 W07  plan-1  H7   0.020
 W07  plan-1  C10  0.020
 W07  plan-2  C13  0.020
 W07  plan-2  C16  0.020
 W07  plan-2  C17  0.020
 W07  plan-2  C18  0.020
 W07  plan-2  C14  0.020
 W07  plan-2  C15  0.020
 W07  plan-2  O04  0.020
 W07  plan-2  H13  0.020
 W07  plan-2  H14  0.020
 W07  plan-2  H23  0.020
 W07  plan-2  H24  0.020
 W07  plan-2  C10  0.020

