# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 22:23:00 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1onc(c1COc2ccc3cc(sc3c2)c4cccc(c4)C(O)=O)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
 82X  82X  '3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid'  ligand  56  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_82X
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
 82X  C11   C   CR6    0  -0.106  -2.6770  -1.4634   1.3134
 82X  C12   C   CR16   0  -0.186  -1.9878  -2.6590   1.1999
 82X  C13   C   CR16   0  -0.278  -2.2210  -3.4694   0.1000
 82X  C14   C   CR16   0  -0.187  -3.1282  -3.0947  -0.8778
 82X  C15   C   CR6    0  -0.120  -3.8026  -1.8931  -0.7401
 82X  C19   C   CR6    0   0.387  -0.3473   1.1036  -0.6636
 82X  C20   C   CR16   0  -0.370  -0.0017   1.4302  -1.9849
 82X  C21   C   CR16   0  -0.311   1.2692   1.1692  -2.4587
 82X  C22   C   CR16   0  -0.376   0.5806   0.5124   0.1845
 82X  C23   C   CR56   0  -0.206   1.8530   0.2658  -0.3070
 82X  C24   C   CR56   0   0.220   2.2232   0.5794  -1.6273
 82X  C25   C   CR15   0  -0.277   3.5849   0.2336  -1.9006
 82X  C26   C   CR5    0  -0.211   4.2254  -0.3203  -0.8404
 82X  C29   C   CR16   0  -0.335   6.3187  -1.0975  -1.9179
 82X  C30   C   CR16   0  -0.224   7.6364  -1.5165  -1.8395
 82X  C2    C   CR5    0  -0.182  -3.8798   1.4529  -0.1670
 82X  C3    C   CR5    0   0.230  -4.2900   0.2404   0.4460
 82X  N4    N   N      0  -0.142  -5.3880   0.3922   1.1208
 82X  O5    O   O      0  -0.348  -5.7316   1.7015   0.9741
 82X  C6    C   CR5    0   0.488  -4.8349   2.3375   0.2129
 82X  C7    C   CR6    0   0.217  -3.5987  -1.0550   0.3530
 82X  C8    C   CH1    0  -0.377  -5.0437   3.7877  -0.0523
 82X  C9    C   CH3    0  -0.649  -6.3743   4.0408  -0.7642
 82X  C10   C   CH3    0  -0.649  -4.9274   4.6112   1.2316
 82X  CL16  CL  CL     0  -0.102  -4.9253  -1.4138  -1.9639
 82X  CL17  CL  CL     0  -0.102  -2.3756  -0.4507   2.6780
 82X  O18   O   O2     0  -0.467  -1.5603   1.3459  -0.1270
 82X  S27   S   S2     0   0.201   3.1742  -0.4492   0.5550
 82X  C28   C   CR6    0   0.173   5.6100  -0.7823  -0.7549
 82X  C31   C   CR16   0  -0.305   8.2642  -1.6371  -0.6067
 82X  C32   C   CR6    0  -0.077   7.5761  -1.3374   0.5652
 82X  C33   C   CR16   0  -0.375   6.2556  -0.9117   0.4754
 82X  C34   C   C      0   0.404   8.2548  -1.4623   1.9259
 82X  O35   O   OC    -1  -0.591   9.4455  -1.8261   1.9203
 82X  O36   O   O      0  -0.590   7.5593  -1.1909   2.9231
 82X  H12   H   HCR6   0   0.291  -1.2795  -2.9546   1.9609
 82X  H13   H   HCR6   0   0.285  -1.6889  -4.4058   0.0038
 82X  H14   H   HCR6   0   0.291  -3.3069  -3.7286  -1.7348
 82X  H20   H   HCR6   0   0.286  -0.7191   1.9008  -2.6436
 82X  H21   H   HCR6   0   0.262   1.5247   1.4303  -3.4778
 82X  H22   H   HCR6   0   0.263   0.3024   0.2551   1.1988
 82X  H25   H   HCR5   0   0.265   4.0593   0.4192  -2.8546
 82X  H8    H   HCH1   0   0.268  -4.2373   4.0921  -0.7244
 82X  H9    H   HCH3   0   0.231  -7.2226   3.8008  -0.1221
 82X  H9A   H   HCH3   0   0.243  -6.4504   5.0935  -1.0357
 82X  H9B   H   HCH3   0   0.241  -6.4588   3.4517  -1.6775
 82X  H10   H   HCH3   0   0.243  -5.0002   5.6726   0.9937
 82X  H10A  H   HCH3   0   0.232  -5.7267   4.3734   1.9342
 82X  H10B  H   HCH3   0   0.241  -3.9725   4.4444   1.7299
 82X  H31   H   HCR6   0   0.248   9.2929  -1.9674  -0.5525
 82X  H33   H   HCR6   0   0.241   5.7364  -0.6669   1.3944
 82X  H29   H   HCR6   0   0.254   5.8369  -1.0256  -2.8848
 82X  C1    C   CH2    0  -0.309  -2.6550   1.6352  -0.9813
 82X  H30   H   HCR6   0   0.254   8.1735  -1.7578  -2.7478
 82X  H1    H   HCH2   0   0.244  -2.6620   0.9512  -1.8378
 82X  H1A   H   HCH2   0   0.252  -2.5936   2.6534  -1.3784

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
 82X  C12  C11   aromatic  1.385  0.020  1.385
 82X  C11  C7    aromatic  1.392  0.020  1.392
 82X  C11  CL17  single    1.726  0.020  1.726
 82X  C13  C12   aromatic  1.386  0.020  1.386
 82X  C12  H12   single    0.930  0.020  1.080
 82X  C13  C14   aromatic  1.386  0.020  1.386
 82X  C13  H13   single    0.930  0.020  1.080
 82X  C14  C15   aromatic  1.385  0.020  1.385
 82X  C14  H14   single    0.930  0.020  1.080
 82X  C15  C7    aromatic  1.392  0.020  1.392
 82X  C15  CL16  single    1.729  0.020  1.729
 82X  O18  C19   single    1.348  0.020  1.348
 82X  C19  C20   aromatic  1.404  0.020  1.404
 82X  C19  C22   aromatic  1.389  0.020  1.389
 82X  C20  C21   aromatic  1.381  0.020  1.381
 82X  C20  H20   single    0.930  0.020  1.080
 82X  C21  C24   aromatic  1.396  0.020  1.396
 82X  C21  H21   single    0.930  0.020  1.080
 82X  C22  C23   aromatic  1.386  0.020  1.386
 82X  C22  H22   single    0.930  0.020  1.080
 82X  C23  C24   aromatic  1.407  0.020  1.407
 82X  C23  S27   aromatic  1.732  0.020  1.732
 82X  C24  C25   aromatic  1.431  0.020  1.431
 82X  C25  C26   aromatic  1.357  0.020  1.357
 82X  C25  H25   single    0.930  0.020  1.080
 82X  S27  C26   aromatic  1.752  0.020  1.752
 82X  C26  C28   single    1.462  0.020  1.462
 82X  C28  C29   aromatic  1.398  0.020  1.398
 82X  C29  C30   aromatic  1.385  0.020  1.385
 82X  C29  H29   single    0.930  0.020  1.080
 82X  C30  C31   aromatic  1.389  0.020  1.389
 82X  C30  H30   single    0.930  0.020  1.080
 82X  C2   C1    single    1.482  0.020  1.482
 82X  C1   O18   single    1.418  0.020  1.418
 82X  C1   H1    single    0.970  0.020  1.090
 82X  C1   H1A   single    0.970  0.020  1.090
 82X  C3   C2    aromatic  1.419  0.020  1.419
 82X  C2   C6    aromatic  1.356  0.020  1.356
 82X  N4   C3    aromatic  1.298  0.020  1.298
 82X  C7   C3    single    1.471  0.020  1.471
 82X  N4   O5    aromatic  1.362  0.020  1.362
 82X  O5   C6    aromatic  1.337  0.020  1.337
 82X  C6   C8    single    1.489  0.020  1.489
 82X  C10  C8    single    1.530  0.020  1.530
 82X  C8   C9    single    1.530  0.020  1.530
 82X  C8   H8    single    0.970  0.020  1.090
 82X  C9   H9    single    0.970  0.020  1.090
 82X  C9   H9A   single    0.970  0.020  1.090
 82X  C9   H9B   single    0.970  0.020  1.090
 82X  C10  H10   single    0.970  0.020  1.090
 82X  C10  H10A  single    0.970  0.020  1.090
 82X  C10  H10B  single    0.970  0.020  1.090
 82X  C28  C33   aromatic  1.395  0.020  1.395
 82X  C32  C31   aromatic  1.392  0.020  1.392
 82X  C31  H31   single    0.930  0.020  1.080
 82X  C33  C32   aromatic  1.390  0.020  1.390
 82X  C32  C34   single    1.526  0.020  1.526
 82X  C33  H33   single    0.930  0.020  1.080
 82X  O36  C34   deloc     1.246  0.020  1.246
 82X  C34  O35   deloc     1.245  0.020  1.245

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
 82X  CL17  C11  C7    119.27  3.000
 82X  CL17  C11  C12   118.98  3.000
 82X  C7    C11  C12   121.75  3.000
 82X  H12   C12  C13   120.60  3.000
 82X  H12   C12  C11   120.31  3.000
 82X  C13   C12  C11   119.09  3.000
 82X  H13   C13  C14   119.58  3.000
 82X  H13   C13  C12   119.62  3.000
 82X  C14   C13  C12   120.80  3.000
 82X  H14   C14  C15   120.49  3.000
 82X  H14   C14  C13   120.61  3.000
 82X  C15   C14  C13   118.91  3.000
 82X  CL16  C15  C7    118.95  3.000
 82X  CL16  C15  C14   119.11  3.000
 82X  C7    C15  C14   121.94  3.000
 82X  O18   C19  C22   115.75  3.000
 82X  C22   C19  C20   120.60  3.000
 82X  O18   C19  C20   123.64  3.000
 82X  H20   C20  C21   118.92  3.000
 82X  H20   C20  C19   120.73  3.000
 82X  C21   C20  C19   120.35  3.000
 82X  H21   C21  C24   120.08  3.000
 82X  H21   C21  C20   119.64  3.000
 82X  C24   C21  C20   120.28  3.000
 82X  H22   C22  C23   121.72  3.000
 82X  H22   C22  C19   120.09  3.000
 82X  C23   C22  C19   118.19  3.000
 82X  S27   C23  C24   111.00  3.000
 82X  S27   C23  C22   126.67  3.000
 82X  C24   C23  C22   122.33  3.000
 82X  C25   C24  C23   112.08  3.000
 82X  C25   C24  C21   129.67  3.000
 82X  C23   C24  C21   118.25  3.000
 82X  H25   C25  C26   123.52  3.000
 82X  H25   C25  C24   122.98  3.000
 82X  C26   C25  C24   113.48  3.000
 82X  C28   C26  S27   119.89  3.000
 82X  C28   C26  C25   128.44  3.000
 82X  S27   C26  C25   111.67  3.000
 82X  H29   C29  C28   120.16  3.000
 82X  H29   C29  C30   119.61  3.000
 82X  C28   C29  C30   120.23  3.000
 82X  H30   C30  C31   120.08  3.000
 82X  H30   C30  C29   119.47  3.000
 82X  C31   C30  C29   120.45  3.000
 82X  C6    C2   C3    103.45  3.000
 82X  C6    C2   C1    130.98  3.000
 82X  C3    C2   C1    125.54  3.000
 82X  C7    C3   N4    122.23  3.000
 82X  C7    C3   C2    126.09  3.000
 82X  N4    C3   C2    111.67  3.000
 82X  O5    N4   C3    105.67  3.000
 82X  C6    O5   N4    110.45  3.000
 82X  C8    C6   O5    118.07  3.000
 82X  C8    C6   C2    133.17  3.000
 82X  O5    C6   C2    108.76  3.000
 82X  C3    C7   C15   120.71  3.000
 82X  C3    C7   C11   121.72  3.000
 82X  C15   C7   C11   117.51  3.000
 82X  H8    C8   C10   108.06  3.000
 82X  H8    C8   C9    108.03  3.000
 82X  C10   C8   C9    111.57  3.000
 82X  H8    C8   C6    106.10  3.000
 82X  C9    C8   C6    111.46  3.000
 82X  C10   C8   C6    111.35  3.000
 82X  H9B   C9   H9A   107.93  3.000
 82X  H9B   C9   H9    108.30  3.000
 82X  H9A   C9   H9    107.75  3.000
 82X  H9B   C9   C8    111.58  3.000
 82X  H9A   C9   C8    109.66  3.000
 82X  H9    C9   C8    111.47  3.000
 82X  H10B  C10  H10A  108.32  3.000
 82X  H10B  C10  H10   107.89  3.000
 82X  H10A  C10  H10   107.70  3.000
 82X  H10B  C10  C8    111.59  3.000
 82X  H10A  C10  C8    111.57  3.000
 82X  H10   C10  C8    109.62  3.000
 82X  C1    O18  C19   119.43  3.000
 82X  C26   S27  C23    91.77  3.000
 82X  C33   C28  C29   118.56  3.000
 82X  C33   C28  C26   121.27  3.000
 82X  C29   C28  C26   120.18  3.000
 82X  H31   C31  C32   119.59  3.000
 82X  H31   C31  C30   120.06  3.000
 82X  C32   C31  C30   120.35  3.000
 82X  C34   C32  C33   120.34  3.000
 82X  C34   C32  C31   120.89  3.000
 82X  C33   C32  C31   118.76  3.000
 82X  H33   C33  C32   118.00  3.000
 82X  H33   C33  C28   120.34  3.000
 82X  C32   C33  C28   121.66  3.000
 82X  O36   C34  O35   126.96  3.000
 82X  O35   C34  C32   116.44  3.000
 82X  O36   C34  C32   116.60  3.000
 82X  H1A   C1   H1    107.30  3.000
 82X  H1A   C1   O18   111.40  3.000
 82X  H1    C1   O18   110.38  3.000
 82X  H1A   C1   C2    111.11  3.000
 82X  H1    C1   C2    110.32  3.000
 82X  O18   C1   C2    106.37  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
 82X  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 82X  CONST_02  C14   C15  C7   C11     0.00   0.0  0
 82X  CONST_05  C15   C7   C11  C12     0.00   0.0  0
 82X  CONST_06  C3    C7   C11  C12   180.00   0.0  0
 82X  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 82X  CONST_08  C7    C11  C12  C13     0.00   0.0  0
 82X  CONST_09  C7    C15  C14  C13     0.00   0.0  0
 82X  CONST_10  C3    C7   C15  C14   180.00   0.0  0
 82X  CONST_13  C24   C21  C20  C19     0.00   0.0  0
 82X  CONST_14  C24   C23  C22  C19     0.00   0.0  0
 82X  CONST_15  S27   C23  C22  C19   180.00   0.0  0
 82X  CONST_16  C23   C22  C19  C20     0.00   0.0  0
 82X  CONST_17  C23   C24  C21  C20     0.00   0.0  0
 82X  CONST_18  C25   C24  C21  C20   180.00   0.0  0
 82X  CONST_19  C22   C19  C20  C21     0.00   0.0  0
 82X  CONST_20  C22   C23  C24  C21     0.00   0.0  0
 82X  CONST_21  S27   C23  C24  C21   180.00   0.0  0
 82X  CONST_22  C26   C25  C24  C21   180.00   0.0  0
 82X  CONST_23  C25   C24  C23  C22   180.00   0.0  0
 82X  CONST_24  C26   S27  C23  C22   180.00   0.0  0
 82X  CONST_25  C26   C25  C24  C23     0.00   0.0  0
 82X  CONST_26  C25   C26  S27  C23     0.00   0.0  0
 82X  CONST_27  C28   C26  S27  C23   180.00   0.0  0
 82X  CONST_28  C26   S27  C23  C24     0.00   0.0  0
 82X  CONST_29  S27   C26  C25  C24     0.00   0.0  0
 82X  CONST_30  C28   C26  C25  C24   180.00   0.0  0
 82X  CONST_31  S27   C23  C24  C25     0.00   0.0  0
 82X  CONST_34  C30   C29  C28  C26   180.00   0.0  0
 82X  CONST_35  C32   C33  C28  C26   180.00   0.0  0
 82X  CONST_37  C32   C33  C28  C29     0.00   0.0  0
 82X  CONST_38  C32   C31  C30  C29     0.00   0.0  0
 82X  CONST_39  C33   C28  C29  C30     0.00   0.0  0
 82X  CONST_40  C33   C32  C31  C30     0.00   0.0  0
 82X  CONST_41  O5    N4   C3   C2      0.00   0.0  0
 82X  CONST_42  N4    O5   C6   C2      0.00   0.0  0
 82X  CONST_43  O5    C6   C2   C3      0.00   0.0  0
 82X  CONST_44  C6    O5   N4   C3      0.00   0.0  0
 82X  CONST_45  C6    C2   C3   N4      0.00   0.0  0
 82X  CONST_46  C7    C3   N4   O5    180.00   0.0  0
 82X  CONST_47  C7    C3   C2   C6    180.00   0.0  0
 82X  CONST_49  C31   C30  C29  C28     0.00   0.0  0
 82X  CONST_50  C31   C32  C33  C28     0.00   0.0  0
 82X  CONST_51  CL16  C15  C7   C11   180.00   0.0  0
 82X  CONST_52  CL17  C11  C12  C13   180.00   0.0  0
 82X  CONST_53  CL16  C15  C14  C13   180.00   0.0  0
 82X  CONST_54  CL17  C11  C7   C15   180.00   0.0  0
 82X  CONST_55  O18   C19  C20  C21   180.00   0.0  0
 82X  CONST_56  O18   C19  C22  C23   180.00   0.0  0
 82X  CONST_57  C34   C32  C31  C30   180.00   0.0  0
 82X  CONST_58  N4    C3   C2   C1    180.00   0.0  0
 82X  CONST_59  C7    C3   C2   C1      0.00   0.0  0
 82X  CONST_60  O5    C6   C2   C1    180.00   0.0  0
 82X  CONST_61  C8    C6   C2   C3    180.00   0.0  0
 82X  CONST_62  CL17  C11  C7   C3      0.00   0.0  0
 82X  CONST_63  CL16  C15  C7   C3      0.00   0.0  0
 82X  CONST_64  C8    C6   O5   N4    180.00   0.0  0
 82X  CONST_65  C34   C32  C33  C28   180.00   0.0  0
 82X  CONST_66  H13   C13  C12  C11   180.00   0.0  0
 82X  CONST_67  H14   C14  C13  C12   180.00   0.0  0
 82X  CONST_68  H12   C12  C13  C14   180.00   0.0  0
 82X  CONST_69  H21   C21  C20  C19   180.00   0.0  0
 82X  CONST_70  H22   C22  C19  C20   180.00   0.0  0
 82X  CONST_71  H25   C25  C24  C21     0.00   0.0  0
 82X  CONST_72  H20   C20  C19  C22   180.00   0.0  0
 82X  CONST_73  H29   C29  C28  C26     0.00   0.0  0
 82X  CONST_74  H33   C33  C28  C26     0.00   0.0  0
 82X  CONST_75  H31   C31  C30  C29   180.00   0.0  0
 82X  CONST_76  H30   C30  C29  C28   180.00   0.0  0
 82X  Var_01    C2    C1   O18  C19   163.57  30.0  2
 82X  Var_02    C10   C8   C6   C2   -114.67  30.0  2
 82X  Var_03    O18   C1   C2   C3    -61.28  30.0  2
 82X  Var_04    O36   C34  C32  C31  -179.08  30.0  2
 82X  Var_05    H10   C10  C8   C6    175.22  30.0  3
 82X  Var_06    H9    C9   C8   C6     66.59  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
 82X  plan-1  C2    0.020
 82X  plan-1  C3    0.020
 82X  plan-1  N4    0.020
 82X  plan-1  O5    0.020
 82X  plan-1  C6    0.020
 82X  plan-1  C7    0.020
 82X  plan-1  C8    0.020
 82X  plan-1  C1    0.020
 82X  plan-2  C11   0.020
 82X  plan-2  C12   0.020
 82X  plan-2  C13   0.020
 82X  plan-2  C14   0.020
 82X  plan-2  C15   0.020
 82X  plan-2  C3    0.020
 82X  plan-2  C7    0.020
 82X  plan-2  CL16  0.020
 82X  plan-2  CL17  0.020
 82X  plan-2  H12   0.020
 82X  plan-2  H13   0.020
 82X  plan-2  H14   0.020
 82X  plan-3  C26   0.020
 82X  plan-3  C29   0.020
 82X  plan-3  C30   0.020
 82X  plan-3  C28   0.020
 82X  plan-3  C31   0.020
 82X  plan-3  C32   0.020
 82X  plan-3  C33   0.020
 82X  plan-3  C34   0.020
 82X  plan-3  H31   0.020
 82X  plan-3  H33   0.020
 82X  plan-3  H29   0.020
 82X  plan-3  H30   0.020
 82X  plan-4  C19   0.020
 82X  plan-4  C20   0.020
 82X  plan-4  C21   0.020
 82X  plan-4  C22   0.020
 82X  plan-4  C23   0.020
 82X  plan-4  C24   0.020
 82X  plan-4  C25   0.020
 82X  plan-4  C26   0.020
 82X  plan-4  O18   0.020
 82X  plan-4  S27   0.020
 82X  plan-4  C28   0.020
 82X  plan-4  H20   0.020
 82X  plan-4  H21   0.020
 82X  plan-4  H22   0.020
 82X  plan-4  H25   0.020
 82X  plan-5  C32   0.020
 82X  plan-5  C34   0.020
 82X  plan-5  O35   0.020
 82X  plan-5  O36   0.020

