# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 12:02:40 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(scc4C(O)=O)c3)c5c(Cl)cccc5Cl
#
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
 59G  59G  '6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid'  ligand  56  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_59G
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
 59G  C13   C   CR16   0  -0.300   1.3634  -0.0581  -1.4419
 59G  C15   C   CR16   0  -0.301   1.5979  -0.9582   0.7550
 59G  C17   C   CR6    0   0.076   3.6162   0.0196  -0.3507
 59G  C20   C   CR56   0   0.169   6.3634   0.6928  -0.4063
 59G  C21   C   CR5    0  -0.021   7.7365   1.0891  -0.1880
 59G  C22   C   CR15   0  -0.528   7.9481   1.4391   1.1046
 59G  C24   C   CR56   0  -0.210   5.5971   0.7663   0.7715
 59G  C26   C   C      0   0.385   8.8467   1.1324  -1.2188
 59G  C01   C   CH3    0  -0.651  -6.1340  -4.0469   1.8879
 59G  C03   C   CH3    0  -0.650  -5.5079  -4.5574  -0.5130
 59G  C04   C   CR5    0   0.487  -5.0446  -2.3147   0.4597
 59G  O05   O   O      0  -0.348  -6.1589  -1.6659   0.1045
 59G  N06   N   N      0  -0.141  -5.8871  -0.3559  -0.1460
 59G  C07   C   CR5    0   0.229  -4.6146  -0.2152   0.0654
 59G  C08   C   CR5    0  -0.181  -4.0110  -1.4371   0.4615
 59G  C09   C   CH2    0  -0.310  -2.5736  -1.6270   0.7665
 59G  C11   C   CR6    0   0.382  -0.5486  -1.0042  -0.3269
 59G  C12   C   CR16   0  -0.322   0.0206  -0.3810  -1.4377
 59G  C14   C   CR6    0   0.072   2.1845  -0.3357  -0.3442
 59G  C16   C   CR16   0  -0.360   0.2505  -1.2930   0.7750
 59G  C18   C   CR16   0  -0.301   4.3726  -0.0610  -1.5352
 59G  C19   C   CR16   0  -0.325   5.7109   0.2656  -1.5718
 59G  S23   S   S2     0   0.202   6.5526   1.3168   2.1102
 59G  C25   C   CR16   0  -0.338   4.2460   0.4418   0.8120
 59G  O27   O   OC    -1  -0.593   9.9644   1.4992  -0.8108
 59G  O28   O   O      0  -0.583   8.5467   0.7987  -2.3814
 59G  C29   C   CR6    0   0.219  -3.9305   1.0756  -0.1090
 59G  C30   C   CR6    0  -0.105  -3.4619   1.4885  -1.3534
 59G  CL31  CL  CL     0  -0.102  -3.7249   0.4824  -2.7307
 59G  C32   C   CR16   0  -0.186  -2.7783   2.6815  -1.5156
 59G  C33   C   CR16   0  -0.278  -2.5526   3.4851  -0.4092
 59G  C34   C   CR16   0  -0.188  -2.9983   3.1043   0.8462
 59G  C35   C   CR6    0  -0.122  -3.6773   1.9048   0.9802
 59G  CL36  CL  CL     0  -0.102  -4.2161   1.4135   2.5480
 59G  H13   H   HCR6   0   0.255   1.7705   0.4447  -2.3102
 59G  H15   H   HCR6   0   0.257   2.2020  -1.2158   1.6164
 59G  H22   H   HCR5   0   0.292   8.8806   1.7716   1.5340
 59G  H01   H   HCH3   0   0.241  -5.8602  -3.5043   2.7928
 59G  H01A  H   HCH3   0   0.232  -7.1514  -3.7651   1.6145
 59G  H01B  H   HCH3   0   0.243  -6.1352  -5.1107   2.1245
 59G  H02   H   HCH1   0   0.269  -4.1551  -4.0904   1.0772
 59G  H03   H   HCH3   0   0.232  -6.4988  -4.2911  -0.8828
 59G  H03A  H   HCH3   0   0.241  -4.7870  -4.3788  -1.3109
 59G  H03B  H   HCH3   0   0.243  -5.5085  -5.6256  -0.2961
 59G  H09   H   HCH2   0   0.243  -2.2747  -0.9681   1.5896
 59G  H09A  H   HCH2   0   0.253  -2.3673  -2.6545   1.0820
 59G  H12   H   HCR6   0   0.254  -0.6018  -0.1406  -2.2904
 59G  H16   H   HCR6   0   0.284  -0.1477  -1.7927   1.6480
 59G  H18   H   HCR6   0   0.248   3.8983  -0.4093  -2.4441
 59G  H19   H   HCR6   0   0.254   6.2665   0.1879  -2.4941
 59G  H25   H   HCR6   0   0.262   3.6891   0.5398   1.7357
 59G  H32   H   HCR6   0   0.291  -2.4260   2.9795  -2.4930
 59G  H33   H   HCR6   0   0.284  -2.0201   4.4189  -0.5272
 59G  H34   H   HCR6   0   0.291  -2.8202   3.7307   1.7090
 59G  O10   O   O2     0  -0.465  -1.8610  -1.2962  -0.4145
 59G  C02   C   CH1    0  -0.376  -5.1487  -3.7719   0.7506

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
 59G  C13  C12   aromatic  1.381  0.020  1.381
 59G  C13  C14   aromatic  1.399  0.020  1.399
 59G  C13  H13   single    0.930  0.020  1.080
 59G  C15  C14   aromatic  1.393  0.020  1.393
 59G  C15  C16   aromatic  1.389  0.020  1.389
 59G  C15  H15   single    0.930  0.020  1.080
 59G  C17  C14   single    1.475  0.020  1.475
 59G  C17  C18   aromatic  1.408  0.020  1.408
 59G  C17  C25   aromatic  1.388  0.020  1.388
 59G  C20  C21   aromatic  1.446  0.020  1.446
 59G  C20  C24   aromatic  1.407  0.020  1.407
 59G  C20  C19   aromatic  1.402  0.020  1.402
 59G  C21  C22   aromatic  1.356  0.020  1.356
 59G  C21  C26   single    1.516  0.020  1.516
 59G  C22  S23   aromatic  1.724  0.020  1.724
 59G  C22  H22   single    0.930  0.020  1.080
 59G  C24  S23   aromatic  1.734  0.020  1.734
 59G  C24  C25   aromatic  1.390  0.020  1.390
 59G  C26  O27   deloc     1.245  0.020  1.245
 59G  C26  O28   deloc     1.246  0.020  1.246
 59G  C01  C02   single    1.530  0.020  1.530
 59G  C01  H01   single    0.970  0.020  1.090
 59G  C01  H01A  single    0.970  0.020  1.090
 59G  C01  H01B  single    0.970  0.020  1.090
 59G  C02  C03   single    1.531  0.020  1.531
 59G  C02  C04   single    1.490  0.020  1.490
 59G  C02  H02   single    0.970  0.020  1.090
 59G  C03  H03   single    0.970  0.020  1.090
 59G  C03  H03A  single    0.970  0.020  1.090
 59G  C03  H03B  single    0.970  0.020  1.090
 59G  C04  O05   aromatic  1.337  0.020  1.337
 59G  C04  C08   aromatic  1.356  0.020  1.356
 59G  O05  N06   aromatic  1.361  0.020  1.361
 59G  N06  C07   aromatic  1.298  0.020  1.298
 59G  C07  C08   aromatic  1.419  0.020  1.419
 59G  C07  C29   single    1.471  0.020  1.471
 59G  C08  C09   single    1.482  0.020  1.482
 59G  C09  O10   single    1.418  0.020  1.418
 59G  C09  H09   single    0.970  0.020  1.090
 59G  C09  H09A  single    0.970  0.020  1.090
 59G  O10  C11   single    1.347  0.020  1.347
 59G  C11  C12   aromatic  1.395  0.020  1.395
 59G  C11  C16   aromatic  1.391  0.020  1.391
 59G  C12  H12   single    0.930  0.020  1.080
 59G  C16  H16   single    0.930  0.020  1.080
 59G  C18  C19   aromatic  1.378  0.020  1.378
 59G  C18  H18   single    0.930  0.020  1.080
 59G  C19  H19   single    0.930  0.020  1.080
 59G  C25  H25   single    0.930  0.020  1.080
 59G  C29  C30   aromatic  1.392  0.020  1.392
 59G  C29  C35   aromatic  1.392  0.020  1.392
 59G  C30  CL31  single    1.726  0.020  1.726
 59G  C30  C32   aromatic  1.384  0.020  1.384
 59G  C32  C33   aromatic  1.386  0.020  1.386
 59G  C32  H32   single    0.930  0.020  1.080
 59G  C33  C34   aromatic  1.386  0.020  1.386
 59G  C33  H33   single    0.930  0.020  1.080
 59G  C34  C35   aromatic  1.385  0.020  1.385
 59G  C34  H34   single    0.930  0.020  1.080
 59G  C35  CL36  single    1.729  0.020  1.729

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
 59G  H13   C13  C14   120.05  3.000
 59G  H13   C13  C12   118.46  3.000
 59G  C14   C13  C12   121.47  3.000
 59G  H15   C15  C16   118.19  3.000
 59G  H15   C15  C14   119.94  3.000
 59G  C16   C15  C14   121.85  3.000
 59G  C25   C17  C18   118.58  3.000
 59G  C25   C17  C14   120.66  3.000
 59G  C18   C17  C14   120.76  3.000
 59G  C19   C20  C24   117.28  3.000
 59G  C19   C20  C21   130.61  3.000
 59G  C24   C20  C21   112.12  3.000
 59G  C26   C21  C22   121.78  3.000
 59G  C26   C21  C20   126.93  3.000
 59G  C22   C21  C20   111.28  3.000
 59G  H22   C22  S23   119.29  3.000
 59G  H22   C22  C21   126.42  3.000
 59G  S23   C22  C21   114.29  3.000
 59G  C25   C24  S23   125.95  3.000
 59G  C25   C24  C20   122.78  3.000
 59G  S23   C24  C20   111.27  3.000
 59G  O28   C26  O27   126.92  3.000
 59G  O28   C26  C21   116.77  3.000
 59G  O27   C26  C21   116.31  3.000
 59G  H01B  C01  H01A  107.79  3.000
 59G  H01B  C01  H01   107.82  3.000
 59G  H01A  C01  H01   108.29  3.000
 59G  H01B  C01  C02   109.73  3.000
 59G  H01A  C01  C02   111.60  3.000
 59G  H01   C01  C02   111.46  3.000
 59G  H03B  C03  H03A  107.86  3.000
 59G  H03B  C03  H03   107.83  3.000
 59G  H03A  C03  H03   108.22  3.000
 59G  H03B  C03  C02   109.80  3.000
 59G  H03A  C03  C02   111.41  3.000
 59G  H03   C03  C02   111.58  3.000
 59G  C08   C04  O05   108.75  3.000
 59G  C08   C04  C02   133.33  3.000
 59G  O05   C04  C02   117.92  3.000
 59G  N06   O05  C04   110.45  3.000
 59G  C07   N06  O05   105.68  3.000
 59G  C29   C07  C08   126.21  3.000
 59G  C29   C07  N06   122.13  3.000
 59G  C08   C07  N06   111.66  3.000
 59G  C09   C08  C07   125.48  3.000
 59G  C09   C08  C04   131.06  3.000
 59G  C07   C08  C04   103.45  3.000
 59G  H09A  C09  H09   107.25  3.000
 59G  H09A  C09  O10   111.36  3.000
 59G  H09   C09  O10   110.37  3.000
 59G  H09A  C09  C08   111.26  3.000
 59G  H09   C09  C08   110.01  3.000
 59G  O10   C09  C08   106.63  3.000
 59G  C16   C11  C12   119.27  3.000
 59G  C16   C11  O10   124.46  3.000
 59G  C12   C11  O10   116.26  3.000
 59G  H12   C12  C11   119.45  3.000
 59G  H12   C12  C13   120.31  3.000
 59G  C11   C12  C13   120.24  3.000
 59G  C17   C14  C15   121.32  3.000
 59G  C17   C14  C13   121.23  3.000
 59G  C15   C14  C13   117.45  3.000
 59G  H16   C16  C11   121.57  3.000
 59G  H16   C16  C15   118.70  3.000
 59G  C11   C16  C15   119.73  3.000
 59G  H18   C18  C19   118.64  3.000
 59G  H18   C18  C17   119.30  3.000
 59G  C19   C18  C17   122.05  3.000
 59G  H19   C19  C18   120.36  3.000
 59G  H19   C19  C20   119.51  3.000
 59G  C18   C19  C20   120.13  3.000
 59G  C24   S23  C22    91.04  3.000
 59G  H25   C25  C24   120.23  3.000
 59G  H25   C25  C17   120.57  3.000
 59G  C24   C25  C17   119.18  3.000
 59G  C35   C29  C30   117.48  3.000
 59G  C35   C29  C07   120.96  3.000
 59G  C30   C29  C07   121.51  3.000
 59G  C32   C30  CL31  118.95  3.000
 59G  C32   C30  C29   121.77  3.000
 59G  CL31  C30  C29   119.28  3.000
 59G  H32   C32  C33   120.59  3.000
 59G  H32   C32  C30   120.30  3.000
 59G  C33   C32  C30   119.11  3.000
 59G  H33   C33  C34   119.64  3.000
 59G  H33   C33  C32   119.59  3.000
 59G  C34   C33  C32   120.77  3.000
 59G  H34   C34  C35   120.37  3.000
 59G  H34   C34  C33   120.73  3.000
 59G  C35   C34  C33   118.91  3.000
 59G  CL36  C35  C34   119.12  3.000
 59G  CL36  C35  C29   118.92  3.000
 59G  C34   C35  C29   121.97  3.000
 59G  C11   O10  C09   119.06  3.000
 59G  H02   C02  C04   106.25  3.000
 59G  H02   C02  C03   108.08  3.000
 59G  C04   C02  C03   110.93  3.000
 59G  H02   C02  C01   108.12  3.000
 59G  C04   C02  C01   111.47  3.000
 59G  C03   C02  C01   111.74  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
 59G  CONST_01  C16   C11  C12  C13      0.00   0.0  0
 59G  CONST_02  C16   C15  C14  C13      0.00   0.0  0
 59G  CONST_05  C12   C13  C14  C15      0.00   0.0  0
 59G  CONST_08  C12   C11  C16  C15      0.00   0.0  0
 59G  CONST_09  C12   C13  C14  C17    180.00   0.0  0
 59G  CONST_10  C16   C15  C14  C17    180.00   0.0  0
 59G  CONST_11  C20   C19  C18  C17      0.00   0.0  0
 59G  CONST_12  C20   C24  C25  C17      0.00   0.0  0
 59G  CONST_13  S23   C24  C25  C17    180.00   0.0  0
 59G  CONST_14  S23   C22  C21  C20      0.00   0.0  0
 59G  CONST_15  C22   S23  C24  C20      0.00   0.0  0
 59G  CONST_16  S23   C24  C20  C21      0.00   0.0  0
 59G  CONST_17  C25   C24  C20  C21    180.00   0.0  0
 59G  CONST_18  C18   C19  C20  C21    180.00   0.0  0
 59G  CONST_19  C24   S23  C22  C21      0.00   0.0  0
 59G  CONST_20  C24   C20  C21  C22      0.00   0.0  0
 59G  CONST_21  C19   C20  C21  C22    180.00   0.0  0
 59G  CONST_22  C25   C24  S23  C22    180.00   0.0  0
 59G  CONST_23  C18   C19  C20  C24      0.00   0.0  0
 59G  CONST_24  C14   C17  C25  C24    180.00   0.0  0
 59G  CONST_25  C18   C17  C25  C24      0.00   0.0  0
 59G  CONST_26  C07   N06  O05  C04      0.00   0.0  0
 59G  CONST_27  N06   C07  C08  C04      0.00   0.0  0
 59G  CONST_28  C29   C07  C08  C04    180.00   0.0  0
 59G  CONST_29  C07   C08  C04  O05      0.00   0.0  0
 59G  CONST_30  C08   C07  N06  O05      0.00   0.0  0
 59G  CONST_31  C29   C07  N06  O05    180.00   0.0  0
 59G  CONST_32  C08   C04  O05  N06      0.00   0.0  0
 59G  CONST_35  C32   C30  C29  C07    180.00   0.0  0
 59G  CONST_36  C34   C35  C29  C07    180.00   0.0  0
 59G  CONST_39  C14   C13  C12  C11      0.00   0.0  0
 59G  CONST_40  C14   C15  C16  C11      0.00   0.0  0
 59G  CONST_41  C19   C18  C17  C14    180.00   0.0  0
 59G  CONST_42  S23   C24  C20  C19    180.00   0.0  0
 59G  CONST_43  C25   C24  C20  C19      0.00   0.0  0
 59G  CONST_44  C25   C17  C18  C19      0.00   0.0  0
 59G  CONST_45  C33   C32  C30  C29      0.00   0.0  0
 59G  CONST_46  C33   C34  C35  C29      0.00   0.0  0
 59G  CONST_47  C34   C35  C29  C30      0.00   0.0  0
 59G  CONST_48  C34   C33  C32  C30      0.00   0.0  0
 59G  CONST_49  C35   C29  C30  C32      0.00   0.0  0
 59G  CONST_50  C35   C34  C33  C32      0.00   0.0  0
 59G  CONST_51  O10   C11  C12  C13    180.00   0.0  0
 59G  CONST_52  O10   C11  C16  C15    180.00   0.0  0
 59G  CONST_53  C26   C21  C20  C24    180.00   0.0  0
 59G  CONST_54  C19   C20  C21  C26      0.00   0.0  0
 59G  CONST_55  S23   C22  C21  C26    180.00   0.0  0
 59G  CONST_56  N06   O05  C04  C02    180.00   0.0  0
 59G  CONST_57  C07   C08  C04  C02    180.00   0.0  0
 59G  CONST_58  C09   C08  C04  O05    180.00   0.0  0
 59G  CONST_59  C09   C08  C07  N06    180.00   0.0  0
 59G  CONST_60  CL31  C30  C29  C07      0.00   0.0  0
 59G  CONST_61  CL36  C35  C29  C07      0.00   0.0  0
 59G  CONST_62  C29   C07  C08  C09      0.00   0.0  0
 59G  CONST_63  CL36  C35  C29  C30    180.00   0.0  0
 59G  CONST_64  C35   C29  C30  CL31   180.00   0.0  0
 59G  CONST_65  C33   C32  C30  CL31   180.00   0.0  0
 59G  CONST_66  CL36  C35  C34  C33    180.00   0.0  0
 59G  CONST_67  H15   C15  C14  C13    180.00   0.0  0
 59G  CONST_68  H13   C13  C14  C15    180.00   0.0  0
 59G  CONST_69  H19   C19  C18  C17    180.00   0.0  0
 59G  CONST_70  H22   C22  C21  C20    180.00   0.0  0
 59G  CONST_71  H25   C25  C24  C20    180.00   0.0  0
 59G  CONST_72  H18   C18  C19  C20    180.00   0.0  0
 59G  CONST_73  H16   C16  C11  C12    180.00   0.0  0
 59G  CONST_74  H12   C12  C13  C14    180.00   0.0  0
 59G  CONST_75  H32   C32  C30  C29    180.00   0.0  0
 59G  CONST_76  H34   C34  C35  C29    180.00   0.0  0
 59G  CONST_77  H33   C33  C32  C30    180.00   0.0  0
 59G  Var_01    O27   C26  C21  C20   -179.58  30.0  2
 59G  Var_02    O05   C04  C02  C01    -59.01  30.0  2
 59G  Var_03    O10   C09  C08  C04    118.51  30.0  2
 59G  Var_04    C12   C11  O10  C09   -165.00  30.0  2
 59G  Var_05    H01   C01  C02  C04    -56.63  30.0  3
 59G  Var_06    H03   C03  C02  C04    -64.57  30.0  3

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
 59G  plan-1  C04   0.020
 59G  plan-1  O05   0.020
 59G  plan-1  N06   0.020
 59G  plan-1  C07   0.020
 59G  plan-1  C08   0.020
 59G  plan-1  C09   0.020
 59G  plan-1  C29   0.020
 59G  plan-1  C02   0.020
 59G  plan-2  C13   0.020
 59G  plan-2  C15   0.020
 59G  plan-2  C17   0.020
 59G  plan-2  C11   0.020
 59G  plan-2  C12   0.020
 59G  plan-2  C14   0.020
 59G  plan-2  C16   0.020
 59G  plan-2  H13   0.020
 59G  plan-2  H15   0.020
 59G  plan-2  H12   0.020
 59G  plan-2  H16   0.020
 59G  plan-2  O10   0.020
 59G  plan-3  C07   0.020
 59G  plan-3  C29   0.020
 59G  plan-3  C30   0.020
 59G  plan-3  CL31  0.020
 59G  plan-3  C32   0.020
 59G  plan-3  C33   0.020
 59G  plan-3  C34   0.020
 59G  plan-3  C35   0.020
 59G  plan-3  CL36  0.020
 59G  plan-3  H32   0.020
 59G  plan-3  H33   0.020
 59G  plan-3  H34   0.020
 59G  plan-4  C17   0.020
 59G  plan-4  C20   0.020
 59G  plan-4  C21   0.020
 59G  plan-4  C22   0.020
 59G  plan-4  C24   0.020
 59G  plan-4  C26   0.020
 59G  plan-4  C14   0.020
 59G  plan-4  C18   0.020
 59G  plan-4  C19   0.020
 59G  plan-4  S23   0.020
 59G  plan-4  C25   0.020
 59G  plan-4  H22   0.020
 59G  plan-4  H18   0.020
 59G  plan-4  H19   0.020
 59G  plan-4  H25   0.020
 59G  plan-5  C21   0.020
 59G  plan-5  C26   0.020
 59G  plan-5  O27   0.020
 59G  plan-5  O28   0.020

