# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 14:14:41 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3
#
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
 7UY  7UY  '6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid'  ligand  63  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7UY
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
 7UY  C4   C  C1     0  -0.278  -0.1072   4.9226  -0.2684
 7UY  C5   C  C      0   0.031  -0.7504   3.7595   0.1267
 7UY  C6   C  CH2    0  -0.392  -0.4474   3.1267   1.4615
 7UY  C7   C  CH2    0  -0.168  -3.2281   1.3894  -1.1244
 7UY  C8   C  CH2    0  -0.462  -3.9321   0.3350  -0.2970
 7UY  C10  C  CH2    0  -0.403  -5.6121  -1.5673  -0.3369
 7UY  C13  C  CH1    0  -0.102  -0.3945   0.6413   1.8236
 7UY  C15  C  CR6    0  -0.071   2.3847   0.7296   0.7235
 7UY  C17  C  CR16   0  -0.234   2.4077   0.1808  -0.5549
 7UY  C20  C  CR16   0  -0.319   4.0778  -0.8448   1.3966
 7UY  C21  C  CR5    0   0.163   4.9758  -2.5513  -0.1791
 7UY  C22  C  CR15   0  -0.224   6.2063  -2.8177   0.4995
 7UY  C24  C  CR15   0  -0.464   6.8406  -3.9258   0.0352
 7UY  C26  C  CH3    0  -0.651   0.0612   0.2724   3.2305
 7UY  O3   O  O      0  -0.481   2.1273   3.0431   0.8146
 7UY  C14  C  C      0   0.504   1.5737   1.9624   0.9803
 7UY  C18  C  CR16   0  -0.312   3.2502  -0.8761  -0.8499
 7UY  C19  C  CR6    0   0.106   4.0936  -1.4161   0.1241
 7UY  C23  C  CR15   0  -0.558   4.7256  -3.4902  -1.1433
 7UY  S    S  S2     0   0.232   5.9574  -4.6720  -1.2287
 7UY  C16  C  CR16   0  -0.247   3.2439   0.2233   1.6898
 7UY  N    N  NT     0  -0.439   0.2783   1.8595   1.3323
 7UY  C25  C  CH3    0  -0.670  -0.3662  -0.5561   0.8818
 7UY  C3   C  C1     0  -0.277  -0.3470   5.5052  -1.5076
 7UY  C2   C  C1     0  -0.254  -1.2397   4.8982  -2.3744
 7UY  C1   C  C1     0  -0.383  -1.9088   3.7378  -2.0024
 7UY  C    C  C      0   0.373  -1.6808   3.1764  -0.7478
 7UY  O    O  O2     0  -0.475  -2.3165   2.0837  -0.2878
 7UY  C9   C  CH2    0  -0.420  -4.8281  -0.5492  -1.1568
 7UY  C11  C  CH2    0  -0.582  -6.4626  -2.4839  -1.2012
 7UY  C12  C  C      0   0.411  -7.2925  -3.5418  -0.4523
 7UY  O1   O  OC    -1  -0.635  -8.0419  -4.2486  -1.1601
 7UY  O2   O  O      0  -0.610  -7.1562  -3.6233   0.7843
 7UY  H3   H  H      0   0.245   0.6042   5.3774   0.4088
 7UY  H5   H  HCH2   0   0.266   0.1284   3.8280   2.0671
 7UY  H4   H  HCH2   0   0.265  -1.3665   2.9243   2.0103
 7UY  H6   H  HCH2   0   0.217  -2.6890   0.9317  -1.9630
 7UY  H7   H  HCH2   0   0.222  -3.9686   2.0784  -1.5462
 7UY  H8   H  HCH2   0   0.234  -3.1925  -0.2858   0.2161
 7UY  H9   H  HCH2   0   0.225  -4.5291   0.8234   0.4790
 7UY  H13  H  HCH2   0   0.203  -4.9159  -2.1636   0.2596
 7UY  H12  H  HCH2   0   0.204  -6.2472  -1.0379   0.3797
 7UY  H16  H  HCH1   0   0.259  -1.4407   0.9330   1.8895
 7UY  H18  H  HCR6   0   0.261   1.7590   0.5764  -1.3266
 7UY  H20  H  HCR6   0   0.256   4.7164  -1.2386   2.1769
 7UY  H21  H  HCR5   0   0.267   6.6118  -2.1970   1.2862
 7UY  H23  H  HCR5   0   0.298   7.7835  -4.3350   0.3628
 7UY  H28  H  HCH3   0   0.228   1.0896  -0.0882   3.2409
 7UY  H27  H  HCH3   0   0.237  -0.0106   1.1256   3.9058
 7UY  H29  H  HCH3   0   0.234  -0.5697  -0.5233   3.6284
 7UY  H19  H  HCR6   0   0.254   3.2611  -1.2732  -1.8570
 7UY  H22  H  HCR5   0   0.294   3.8663  -3.5596  -1.7926
 7UY  H17  H  HCR6   0   0.266   3.2613   0.6520   2.6838
 7UY  H26  H  HCH3   0   0.239  -1.1535  -1.2474   1.1864
 7UY  H25  H  HCH3   0   0.238  -0.5692  -0.2563  -0.1460
 7UY  H24  H  HCH3   0   0.240   0.5705  -1.1086   0.9088
 7UY  H2   H  H      0   0.248   0.1669   6.4135  -1.7929
 7UY  H1   H  H      0   0.256  -1.4286   5.3232  -3.3520
 7UY  H    H  H      0   0.275  -2.6047   3.2904  -2.6986
 7UY  H11  H  HCH2   0   0.211  -5.5263   0.0755  -1.7249
 7UY  H10  H  HCH2   0   0.211  -4.2141  -1.0705  -1.8997
 7UY  H14  H  HCH2   0   0.215  -7.1436  -1.8851  -1.8170
 7UY  H15  H  HCH2   0   0.218  -5.8200  -3.0066  -1.9203

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
 7UY  S    C24  aromatic  1.713  0.020  1.713
 7UY  S    C23  aromatic  1.709  0.020  1.709
 7UY  C24  C22  aromatic  1.359  0.020  1.359
 7UY  C22  C21  aromatic  1.430  0.020  1.430
 7UY  C23  C21  aromatic  1.369  0.020  1.369
 7UY  C21  C19  single    1.469  0.020  1.469
 7UY  C19  C18  aromatic  1.397  0.020  1.397
 7UY  C19  C20  aromatic  1.395  0.020  1.395
 7UY  C18  C17  aromatic  1.383  0.020  1.383
 7UY  C20  C16  aromatic  1.386  0.020  1.386
 7UY  C17  C15  aromatic  1.391  0.020  1.391
 7UY  C16  C15  aromatic  1.389  0.020  1.389
 7UY  C15  C14  single    1.498  0.020  1.498
 7UY  C8   C7   single    1.514  0.020  1.514
 7UY  C8   C9   single    1.524  0.020  1.524
 7UY  C10  C9   single    1.524  0.020  1.524
 7UY  C10  C11  single    1.520  0.020  1.520
 7UY  C14  O3   double    1.225  0.020  1.225
 7UY  C14  N    single    1.346  0.020  1.346
 7UY  O    C7   single    1.419  0.020  1.419
 7UY  O    C    single    1.345  0.020  1.345
 7UY  C6   C5   single    1.508  0.020  1.508
 7UY  C6   N    single    1.466  0.020  1.466
 7UY  C11  C12  single    1.539  0.020  1.539
 7UY  C    C5   aromatic  1.404  0.020  1.404
 7UY  C    C1   aromatic  1.393  0.020  1.393
 7UY  C5   C4   aromatic  1.387  0.020  1.387
 7UY  N    C13  single    1.476  0.020  1.476
 7UY  C1   C2   aromatic  1.390  0.020  1.390
 7UY  C4   C3   aromatic  1.390  0.020  1.390
 7UY  O2   C12  deloc     1.247  0.020  1.247
 7UY  C2   C3   aromatic  1.384  0.020  1.384
 7UY  C12  O1   deloc     1.250  0.020  1.250
 7UY  C13  C25  single    1.524  0.020  1.524
 7UY  C13  C26  single    1.524  0.020  1.524
 7UY  C4   H3   single    0.930  0.020  1.080
 7UY  C6   H5   single    0.970  0.020  1.090
 7UY  C6   H4   single    0.970  0.020  1.090
 7UY  C7   H6   single    0.970  0.020  1.090
 7UY  C7   H7   single    0.970  0.020  1.090
 7UY  C8   H8   single    0.970  0.020  1.090
 7UY  C8   H9   single    0.970  0.020  1.090
 7UY  C10  H13  single    0.970  0.020  1.090
 7UY  C10  H12  single    0.970  0.020  1.090
 7UY  C13  H16  single    0.970  0.020  1.090
 7UY  C17  H18  single    0.930  0.020  1.080
 7UY  C20  H20  single    0.930  0.020  1.080
 7UY  C22  H21  single    0.930  0.020  1.080
 7UY  C24  H23  single    0.930  0.020  1.080
 7UY  C26  H28  single    0.970  0.020  1.090
 7UY  C26  H27  single    0.970  0.020  1.090
 7UY  C26  H29  single    0.970  0.020  1.090
 7UY  C18  H19  single    0.930  0.020  1.080
 7UY  C23  H22  single    0.930  0.020  1.080
 7UY  C16  H17  single    0.930  0.020  1.080
 7UY  C25  H26  single    0.970  0.020  1.090
 7UY  C25  H25  single    0.970  0.020  1.090
 7UY  C25  H24  single    0.970  0.020  1.090
 7UY  C3   H2   single    0.930  0.020  1.080
 7UY  C2   H1   single    0.930  0.020  1.080
 7UY  C1   H    single    0.930  0.020  1.080
 7UY  C9   H11  single    0.970  0.020  1.090
 7UY  C9   H10  single    0.970  0.020  1.090
 7UY  C11  H14  single    0.970  0.020  1.090
 7UY  C11  H15  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
 7UY  H3   C4   C3   119.67  3.000
 7UY  H3   C4   C5   118.62  3.000
 7UY  C3   C4   C5   121.71  3.000
 7UY  C    C5   C6   120.68  3.000
 7UY  C    C5   C4   118.58  3.000
 7UY  C6   C5   C4   120.73  3.000
 7UY  H4   C6   H5   106.57  3.000
 7UY  H4   C6   N    107.54  3.000
 7UY  H5   C6   N    110.08  3.000
 7UY  H4   C6   C5   110.75  3.000
 7UY  H5   C6   C5   109.13  3.000
 7UY  N    C6   C5   112.60  3.000
 7UY  H7   C7   H6   107.47  3.000
 7UY  H7   C7   O    110.70  3.000
 7UY  H6   C7   O    109.82  3.000
 7UY  H7   C7   C8   109.52  3.000
 7UY  H6   C7   C8   110.84  3.000
 7UY  O    C7   C8   108.50  3.000
 7UY  H9   C8   H8   106.84  3.000
 7UY  H9   C8   C9   109.77  3.000
 7UY  H8   C8   C9   109.45  3.000
 7UY  H9   C8   C7   109.30  3.000
 7UY  H8   C8   C7   109.72  3.000
 7UY  C9   C8   C7   111.65  3.000
 7UY  H12  C10  H13  106.02  3.000
 7UY  H12  C10  C11  109.84  3.000
 7UY  H13  C10  C11  109.73  3.000
 7UY  H12  C10  C9   109.13  3.000
 7UY  H13  C10  C9   109.28  3.000
 7UY  C11  C10  C9   112.63  3.000
 7UY  H16  C13  C25  105.43  3.000
 7UY  H16  C13  N    103.72  3.000
 7UY  C25  C13  N    115.75  3.000
 7UY  H16  C13  C26  107.25  3.000
 7UY  C25  C13  C26  112.01  3.000
 7UY  N    C13  C26  111.76  3.000
 7UY  C16  C15  C14  121.05  3.000
 7UY  C14  C15  C17  119.42  3.000
 7UY  C16  C15  C17  119.03  3.000
 7UY  H18  C17  C18  119.46  3.000
 7UY  H18  C17  C15  120.05  3.000
 7UY  C18  C17  C15  120.49  3.000
 7UY  H20  C20  C16  118.86  3.000
 7UY  H20  C20  C19  120.13  3.000
 7UY  C16  C20  C19  121.01  3.000
 7UY  C23  C21  C19  124.44  3.000
 7UY  C19  C21  C22  124.23  3.000
 7UY  C23  C21  C22  111.33  3.000
 7UY  H21  C22  C24  122.81  3.000
 7UY  H21  C22  C21  124.13  3.000
 7UY  C24  C22  C21  113.05  3.000
 7UY  H23  C24  S    120.62  3.000
 7UY  H23  C24  C22  127.86  3.000
 7UY  S    C24  C22  111.51  3.000
 7UY  H29  C26  H27  107.86  3.000
 7UY  H29  C26  H28  107.52  3.000
 7UY  H27  C26  H28  108.37  3.000
 7UY  H29  C26  C13  109.90  3.000
 7UY  H27  C26  C13  111.26  3.000
 7UY  H28  C26  C13  111.78  3.000
 7UY  N    C14  O3   122.51  3.000
 7UY  N    C14  C15  120.19  3.000
 7UY  O3   C14  C15  117.26  3.000
 7UY  H19  C18  C19  120.05  3.000
 7UY  H19  C18  C17  119.00  3.000
 7UY  C19  C18  C17  120.95  3.000
 7UY  C18  C19  C21  121.15  3.000
 7UY  C18  C19  C20  118.09  3.000
 7UY  C21  C19  C20  120.76  3.000
 7UY  H22  C23  S    119.95  3.000
 7UY  H22  C23  C21  127.84  3.000
 7UY  S    C23  C21  112.19  3.000
 7UY  C23  S    C24   91.92  3.000
 7UY  H17  C16  C20  119.31  3.000
 7UY  H17  C16  C15  120.30  3.000
 7UY  C20  C16  C15  120.39  3.000
 7UY  C14  N    C13  126.07  3.000
 7UY  C13  N    C6   117.29  3.000
 7UY  C14  N    C6   115.68  3.000
 7UY  H24  C25  H25  108.88  3.000
 7UY  H24  C25  H26  107.01  3.000
 7UY  H25  C25  H26  107.65  3.000
 7UY  H24  C25  C13  113.57  3.000
 7UY  H25  C25  C13  111.30  3.000
 7UY  H26  C25  C13  108.17  3.000
 7UY  H2   C3   C2   120.62  3.000
 7UY  H2   C3   C4   120.33  3.000
 7UY  C2   C3   C4   119.05  3.000
 7UY  H1   C2   C1   119.04  3.000
 7UY  H1   C2   C3   120.38  3.000
 7UY  C1   C2   C3   120.58  3.000
 7UY  H    C1   C    121.22  3.000
 7UY  H    C1   C2   118.87  3.000
 7UY  C    C1   C2   119.91  3.000
 7UY  O    C    C1   123.91  3.000
 7UY  C1   C    C5   120.14  3.000
 7UY  O    C    C5   115.95  3.000
 7UY  C    O    C7   119.97  3.000
 7UY  H10  C9   H11  106.07  3.000
 7UY  H10  C9   C10  109.58  3.000
 7UY  H11  C9   C10  109.39  3.000
 7UY  H10  C9   C8   109.21  3.000
 7UY  H11  C9   C8   109.65  3.000
 7UY  C10  C9   C8   112.73  3.000
 7UY  H15  C11  H14  104.83  3.000
 7UY  H15  C11  C12  107.90  3.000
 7UY  H14  C11  C12  108.29  3.000
 7UY  H15  C11  C10  109.41  3.000
 7UY  H14  C11  C10  109.73  3.000
 7UY  C12  C11  C10  116.08  3.000
 7UY  O2   C12  O1   126.18  3.000
 7UY  O1   C12  C11  115.88  3.000
 7UY  O2   C12  C11  117.94  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
 7UY  CONST_01  C1   C    C5   C4      0.00   0.0  0
 7UY  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 7UY  CONST_03  C2   C1   C    C5      0.00   0.0  0
 7UY  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 7UY  CONST_05  C19  C18  C17  C15     0.00   0.0  0
 7UY  CONST_06  C19  C20  C16  C15     0.00   0.0  0
 7UY  CONST_07  C21  C19  C18  C17   180.00   0.0  0
 7UY  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 7UY  CONST_09  C20  C16  C15  C17     0.00   0.0  0
 7UY  CONST_12  S    C24  C22  C21     0.00   0.0  0
 7UY  CONST_13  C24  S    C23  C21     0.00   0.0  0
 7UY  CONST_14  C16  C20  C19  C21   180.00   0.0  0
 7UY  CONST_15  C23  S    C24  C22     0.00   0.0  0
 7UY  CONST_16  S    C23  C21  C22     0.00   0.0  0
 7UY  CONST_18  C23  C21  C22  C24     0.00   0.0  0
 7UY  CONST_19  C19  C21  C22  C24   180.00   0.0  0
 7UY  CONST_21  C16  C20  C19  C18     0.00   0.0  0
 7UY  CONST_22  C16  C15  C17  C18     0.00   0.0  0
 7UY  CONST_23  S    C23  C21  C19   180.00   0.0  0
 7UY  CONST_24  C    C5   C4   C3      0.00   0.0  0
 7UY  CONST_25  C    C1   C2   C3      0.00   0.0  0
 7UY  CONST_26  O    C    C5   C4    180.00   0.0  0
 7UY  CONST_27  C1   C    C5   C6    180.00   0.0  0
 7UY  CONST_28  C3   C4   C5   C6    180.00   0.0  0
 7UY  CONST_29  C14  C15  C16  C20   180.00   0.0  0
 7UY  CONST_30  C18  C17  C15  C14   180.00   0.0  0
 7UY  CONST_31  O    C    C1   C2    180.00   0.0  0
 7UY  CONST_32  H1   C2   C3   C4    180.00   0.0  0
 7UY  CONST_33  H    C1   C    C5    180.00   0.0  0
 7UY  CONST_34  H2   C3   C4   C5    180.00   0.0  0
 7UY  CONST_35  H19  C18  C17  C15   180.00   0.0  0
 7UY  CONST_36  H20  C20  C16  C15   180.00   0.0  0
 7UY  CONST_37  H17  C16  C15  C17   180.00   0.0  0
 7UY  CONST_38  H23  C24  C22  C21   180.00   0.0  0
 7UY  CONST_39  H22  C23  C21  C22   180.00   0.0  0
 7UY  CONST_40  H21  C22  C21  C19     0.00   0.0  0
 7UY  CONST_41  H18  C17  C18  C19   180.00   0.0  0
 7UY  CONST_42  H3   C4   C3   C2    180.00   0.0  0
 7UY  CONST_43  C15  C14  N    C6    180.00   0.0  0
 7UY  CONST_45  O3   C14  N    C6      0.00   0.0  0
 7UY  CONST_46  O3   C14  N    C13   180.00   0.0  0
 7UY  Var_01    N    C6   C5   C4   -110.19  30.0  1
 7UY  Var_02    C1   C    O    C7      3.57  30.0  2
 7UY  Var_03    O3   C14  C15  C17   -89.35  30.0  2
 7UY  Var_04    C14  N    C6   C5     73.48  30.0  3
 7UY  Var_05    H6   C7   O    C      66.57  30.0  3
 7UY  Var_06    C25  C13  N    C6    132.80  30.0  3
 7UY  Var_07    C10  C9   C8   C7   -176.62  30.0  3
 7UY  Var_08    C11  C10  C9   C8   -177.72  30.0  1
 7UY  Var_09    O2   C12  C11  C10    -3.89  30.0  3
 7UY  Var_10    C9   C8   C7   O    -174.26  30.0  1
 7UY  Var_11    C12  C11  C10  C9   -179.81  30.0  3
 7UY  Var_12    H26  C25  C13  C26    69.25  30.0  3
 7UY  Var_13    H28  C26  C13  N     -70.25  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
 7UY  plan-1  C21  0.020
 7UY  plan-1  C22  0.020
 7UY  plan-1  C24  0.020
 7UY  plan-1  C19  0.020
 7UY  plan-1  C23  0.020
 7UY  plan-1  S    0.020
 7UY  plan-1  H21  0.020
 7UY  plan-1  H23  0.020
 7UY  plan-1  H22  0.020
 7UY  plan-2  C15  0.020
 7UY  plan-2  C17  0.020
 7UY  plan-2  C20  0.020
 7UY  plan-2  C21  0.020
 7UY  plan-2  C14  0.020
 7UY  plan-2  C18  0.020
 7UY  plan-2  C19  0.020
 7UY  plan-2  C16  0.020
 7UY  plan-2  H18  0.020
 7UY  plan-2  H20  0.020
 7UY  plan-2  H19  0.020
 7UY  plan-2  H17  0.020
 7UY  plan-3  C4   0.020
 7UY  plan-3  C5   0.020
 7UY  plan-3  C6   0.020
 7UY  plan-3  C3   0.020
 7UY  plan-3  C2   0.020
 7UY  plan-3  C1   0.020
 7UY  plan-3  C    0.020
 7UY  plan-3  O    0.020
 7UY  plan-3  H3   0.020
 7UY  plan-3  H2   0.020
 7UY  plan-3  H1   0.020
 7UY  plan-3  H    0.020
 7UY  plan-4  C6   0.020
 7UY  plan-4  C13  0.020
 7UY  plan-4  C15  0.020
 7UY  plan-4  O3   0.020
 7UY  plan-4  C14  0.020
 7UY  plan-4  N    0.020
 7UY  plan-5  C11  0.020
 7UY  plan-5  C12  0.020
 7UY  plan-5  O1   0.020
 7UY  plan-5  O2   0.020

