# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 22:02:15 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
#
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
 A50  A50  2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol  ligand  62  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A50
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
 A50  C12  C  CR16  0  -0.216   4.0287   0.5407  -1.2941
 A50  C13  C  CH2   0  -0.544  -3.0567  -0.6473   0.1671
 A50  C14  C  CH2   0  -0.493  -3.5501  -1.4911  -1.0177
 A50  C15  C  CR16  0  -0.330  -6.3749  -4.3169   0.3764
 A50  C17  C  CR16  0  -0.345  -5.9371  -2.2374  -0.7084
 A50  C18  C  CR6   0   0.254  -4.5751  -2.4913  -0.5682
 A50  C19  C  CR16  0  -0.082  -5.0015  -4.4832   0.4706
 A50  C20  C  CH2   0  -0.625   6.7984   0.3405   1.0467
 A50  N1   N  N     0  -0.419  -4.1220  -3.5998   0.0145
 A50  C5   C  CR16  0  -0.369  -0.6788   0.0089  -0.1675
 A50  C6   C  CR6   0   0.103   0.3443   0.8736  -0.5519
 A50  C7   C  CR6   0  -0.197   4.4232  -0.3132  -0.2741
 A50  C9   C  CR16  0  -0.304   2.1853  -0.3934   0.5626
 A50  O2   O  OS    0  -0.666   6.7732  -0.5826  -1.4303
 A50  S1   S  S     0   1.200   6.1166  -0.8085  -0.1438
 A50  O1   O  OS    0  -0.666   6.1601  -2.1499   0.4369
 A50  C21  C  CH2   0  -0.136   8.2612   0.0294   1.3293
 A50  O3   O  OH1   0  -0.663   8.6951   0.9840   2.2669
 A50  C11  C  CR16  0  -0.303   2.6998   0.9189  -1.3803
 A50  C10  C  CR6   0   0.109   1.7571   0.4628  -0.4556
 A50  C8   C  CR16  0  -0.210   3.5074  -0.7882   0.6555
 A50  C1   C  CR16  0  -0.313  -0.0096   2.1367  -1.0239
 A50  C23  C  CR16  0  -0.292  -1.3428   2.5004  -1.1043
 A50  C3   C  CR6   0   0.087  -2.3659   1.6340  -0.7247
 A50  C24  C  CH2   0  -0.533  -3.7932   2.1016  -0.8043
 A50  C25  C  CH2   0  -0.413  -4.3083   2.6749   0.5182
 A50  C26  C  CH2   0  -0.411  -5.7638   3.1129   0.4286
 A50  C27  C  CH2   0  -0.420  -6.3161   3.6469   1.7443
 A50  C28  C  CH3   0  -0.663  -7.7707   4.0832   1.6360
 A50  C4   C  CR6   0   0.117  -2.0207   0.3659  -0.2391
 A50  C16  C  CR16  0  -0.151  -6.8499  -3.1633  -0.2292
 A50  H1   H  HCR6  0   0.285   4.7383   0.9033  -2.0254
 A50  H2   H  HCH2  0   0.255  -3.9104  -0.1631   0.6444
 A50  H3   H  HCH2  0   0.261  -2.6280  -1.3171   0.9155
 A50  H4   H  HCH2  0   0.252  -3.9749  -0.8426  -1.7867
 A50  H5   H  HCH2  0   0.258  -2.7013  -2.0111  -1.4660
 A50  H7   H  HCR6  0   0.261  -6.2734  -1.3259  -1.1858
 A50  H8   H  HCR6  0   0.260  -4.5925  -5.3738   0.9354
 A50  H9   H  HCH2  0   0.307   6.6763   1.3421   0.6303
 A50  H10  H  HCH2  0   0.306   6.1955   0.2598   1.9530
 A50  H11  H  HCR6  0   0.248  -0.4306  -0.9860   0.1853
 A50  H12  H  HCR6  0   0.269   1.4844  -0.7504   1.3054
 A50  H13  H  HCH2  0   0.220   8.3506  -0.9911   1.7161
 A50  H14  H  HCH2  0   0.219   8.8371   0.0821   0.3990
 A50  H15  H  HOH1  0   0.462   9.6084   0.7842   2.4933
 A50  H16  H  HCR6  0   0.269   2.3941   1.5621  -2.1951
 A50  H17  H  HCR6  0   0.286   3.8115  -1.4535   1.4527
 A50  H18  H  HCR6  0   0.254   0.7541   2.8490  -1.3111
 A50  H19  H  HCR6  0   0.248  -1.6001   3.4880  -1.4697
 A50  H20  H  HCH2  0   0.249  -3.8756   2.8695  -1.5778
 A50  H21  H  HCH2  0   0.234  -4.4507   1.2876  -1.1221
 A50  H22  H  HCH2  0   0.221  -4.1995   1.9276   1.3111
 A50  H23  H  HCH2  0   0.226  -3.6829   3.5237   0.8125
 A50  H24  H  HCH2  0   0.212  -5.8659   3.8814  -0.3455
 A50  H25  H  HCH2  0   0.209  -6.3761   2.2663   0.0970
 A50  H26  H  HCH2  0   0.212  -6.2210   2.8760   2.5149
 A50  H27  H  HCH2  0   0.212  -5.7032   4.4891   2.0804
 A50  H28  H  HCH3  0   0.216  -7.8892   4.8879   0.9078
 A50  H29  H  HCH3  0   0.216  -8.4060   3.2550   1.3155
 A50  H30  H  HCH3  0   0.227  -8.1547   4.4433   2.5910
 A50  H31  H  HCR6  0   0.272  -7.9131  -2.9868  -0.3277
 A50  H6   H  HCR6  0   0.268  -7.0459  -5.0704   0.7649

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
 A50  C28  C27  single    1.522  0.020  1.522
 A50  C26  C27  single    1.524  0.020  1.524
 A50  C26  C25  single    1.523  0.020  1.523
 A50  C23  C1   aromatic  1.384  0.020  1.384
 A50  C23  C3   aromatic  1.393  0.020  1.393
 A50  C25  C24  single    1.531  0.020  1.531
 A50  C1   C6   aromatic  1.394  0.020  1.394
 A50  C24  C3   single    1.504  0.020  1.504
 A50  O3   C21  single    1.407  0.020  1.407
 A50  C3   C4   aromatic  1.401  0.020  1.401
 A50  C11  C12  aromatic  1.384  0.020  1.384
 A50  C11  C10  aromatic  1.397  0.020  1.397
 A50  C21  C20  single    1.522  0.020  1.522
 A50  C6   C10  single    1.475  0.020  1.475
 A50  C6   C5   aromatic  1.394  0.020  1.394
 A50  C12  C7   aromatic  1.388  0.020  1.388
 A50  C10  C9   aromatic  1.398  0.020  1.398
 A50  C4   C5   aromatic  1.390  0.020  1.390
 A50  C4   C13  single    1.505  0.020  1.505
 A50  C20  S1   single    1.790  0.020  1.790
 A50  C7   S1   single    1.769  0.020  1.769
 A50  C7   C8   aromatic  1.389  0.020  1.389
 A50  O2   S1   double    1.462  0.020  1.462
 A50  N1   C19  aromatic  1.327  0.020  1.327
 A50  N1   C18  aromatic  1.332  0.020  1.332
 A50  C9   C8   aromatic  1.383  0.020  1.383
 A50  C19  C15  aromatic  1.387  0.020  1.387
 A50  C13  C14  single    1.536  0.020  1.536
 A50  S1   O1   double    1.462  0.020  1.462
 A50  C14  C18  single    1.501  0.020  1.501
 A50  C18  C17  aromatic  1.393  0.020  1.393
 A50  C15  C16  aromatic  1.387  0.020  1.387
 A50  C17  C16  aromatic  1.386  0.020  1.386
 A50  C12  H1   single    0.930  0.020  1.080
 A50  C13  H2   single    0.970  0.020  1.090
 A50  C13  H3   single    0.970  0.020  1.090
 A50  C14  H4   single    0.970  0.020  1.090
 A50  C14  H5   single    0.970  0.020  1.090
 A50  C15  H6   single    0.930  0.020  1.080
 A50  C17  H7   single    0.930  0.020  1.080
 A50  C19  H8   single    0.930  0.020  1.080
 A50  C20  H9   single    0.970  0.020  1.090
 A50  C20  H10  single    0.970  0.020  1.090
 A50  C5   H11  single    0.930  0.020  1.080
 A50  C9   H12  single    0.930  0.020  1.080
 A50  C21  H13  single    0.970  0.020  1.090
 A50  C21  H14  single    0.970  0.020  1.090
 A50  O3   H15  single    0.850  0.020  0.980
 A50  C11  H16  single    0.930  0.020  1.080
 A50  C8   H17  single    0.930  0.020  1.080
 A50  C1   H18  single    0.930  0.020  1.080
 A50  C23  H19  single    0.930  0.020  1.080
 A50  C24  H20  single    0.970  0.020  1.090
 A50  C24  H21  single    0.970  0.020  1.090
 A50  C25  H22  single    0.970  0.020  1.090
 A50  C25  H23  single    0.970  0.020  1.090
 A50  C26  H24  single    0.970  0.020  1.090
 A50  C26  H25  single    0.970  0.020  1.090
 A50  C27  H26  single    0.970  0.020  1.090
 A50  C27  H27  single    0.970  0.020  1.090
 A50  C28  H28  single    0.970  0.020  1.090
 A50  C28  H29  single    0.970  0.020  1.090
 A50  C28  H30  single    0.970  0.020  1.090
 A50  C16  H31  single    0.930  0.020  1.080

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
 A50  H1   C12  C11  119.74  3.000
 A50  H1   C12  C7   121.12  3.000
 A50  C11  C12  C7   119.13  3.000
 A50  H3   C13  H2   106.23  3.000
 A50  H3   C13  C4   109.13  3.000
 A50  H2   C13  C4   110.97  3.000
 A50  H3   C13  C14  108.53  3.000
 A50  H2   C13  C14  109.26  3.000
 A50  C4   C13  C14  112.50  3.000
 A50  H5   C14  H4   107.22  3.000
 A50  H5   C14  C18  109.67  3.000
 A50  H4   C14  C18  109.94  3.000
 A50  H5   C14  C13  109.19  3.000
 A50  H4   C14  C13  110.00  3.000
 A50  C18  C14  C13  110.76  3.000
 A50  H6   C15  C16  121.60  3.000
 A50  H6   C15  C19  120.44  3.000
 A50  C16  C15  C19  117.95  3.000
 A50  H7   C17  C16  120.70  3.000
 A50  H7   C17  C18  120.11  3.000
 A50  C16  C17  C18  119.19  3.000
 A50  N1   C18  C17  121.91  3.000
 A50  C17  C18  C14  121.08  3.000
 A50  N1   C18  C14  116.96  3.000
 A50  H8   C19  N1   116.35  3.000
 A50  H8   C19  C15  120.07  3.000
 A50  N1   C19  C15  123.58  3.000
 A50  H10  C20  H9   108.83  3.000
 A50  H10  C20  C21  111.20  3.000
 A50  H9   C20  C21  111.46  3.000
 A50  H10  C20  S1   107.13  3.000
 A50  H9   C20  S1   107.02  3.000
 A50  C21  C20  S1   111.00  3.000
 A50  C19  N1   C18  118.61  3.000
 A50  H11  C5   C4   118.24  3.000
 A50  H11  C5   C6   119.41  3.000
 A50  C4   C5   C6   122.34  3.000
 A50  C1   C6   C10  121.18  3.000
 A50  C10  C6   C5   120.83  3.000
 A50  C1   C6   C5   117.99  3.000
 A50  C8   C7   S1   119.09  3.000
 A50  C8   C7   C12  121.00  3.000
 A50  S1   C7   C12  119.91  3.000
 A50  H12  C9   C8   118.63  3.000
 A50  H12  C9   C10  120.26  3.000
 A50  C8   C9   C10  121.11  3.000
 A50  O1   S1   O2   118.55  3.000
 A50  O1   S1   C7   108.33  3.000
 A50  O2   S1   C7   108.77  3.000
 A50  O1   S1   C20  108.27  3.000
 A50  O2   S1   C20  108.37  3.000
 A50  C7   S1   C20  103.52  3.000
 A50  H14  C21  H13  107.57  3.000
 A50  H14  C21  O3   111.80  3.000
 A50  H13  C21  O3   111.83  3.000
 A50  H14  C21  C20  109.74  3.000
 A50  H13  C21  C20  109.54  3.000
 A50  O3   C21  C20  106.35  3.000
 A50  H15  O3   C21  107.99  3.000
 A50  H16  C11  C10  120.12  3.000
 A50  H16  C11  C12  118.71  3.000
 A50  C10  C11  C12  121.16  3.000
 A50  C11  C10  C9   118.39  3.000
 A50  C9   C10  C6   120.79  3.000
 A50  C11  C10  C6   120.82  3.000
 A50  H17  C8   C9   119.58  3.000
 A50  H17  C8   C7   121.21  3.000
 A50  C9   C8   C7   119.20  3.000
 A50  H18  C1   C23  119.40  3.000
 A50  H18  C1   C6   120.44  3.000
 A50  C23  C1   C6   120.14  3.000
 A50  H19  C23  C3   118.95  3.000
 A50  H19  C23  C1   119.18  3.000
 A50  C3   C23  C1   121.87  3.000
 A50  C4   C3   C24  122.24  3.000
 A50  C4   C3   C23  118.44  3.000
 A50  C24  C3   C23  119.28  3.000
 A50  H21  C24  H20  105.78  3.000
 A50  H21  C24  C25  109.12  3.000
 A50  H20  C24  C25  108.84  3.000
 A50  H21  C24  C3   110.76  3.000
 A50  H20  C24  C3   109.11  3.000
 A50  C25  C24  C3   112.96  3.000
 A50  H23  C25  H22  106.13  3.000
 A50  H23  C25  C26  109.81  3.000
 A50  H22  C25  C26  109.51  3.000
 A50  H23  C25  C24  109.29  3.000
 A50  H22  C25  C24  109.67  3.000
 A50  C26  C25  C24  112.24  3.000
 A50  H25  C26  H24  106.02  3.000
 A50  H25  C26  C27  109.24  3.000
 A50  H24  C26  C27  109.30  3.000
 A50  H25  C26  C25  109.24  3.000
 A50  H24  C26  C25  109.42  3.000
 A50  C27  C26  C25  113.36  3.000
 A50  H27  C27  H26  106.09  3.000
 A50  H27  C27  C28  109.65  3.000
 A50  H26  C27  C28  109.58  3.000
 A50  H27  C27  C26  109.39  3.000
 A50  H26  C27  C26  109.25  3.000
 A50  C28  C27  C26  112.66  3.000
 A50  H30  C28  H29  107.61  3.000
 A50  H30  C28  H28  107.61  3.000
 A50  H29  C28  H28  107.46  3.000
 A50  H30  C28  C27  111.64  3.000
 A50  H29  C28  C27  111.07  3.000
 A50  H28  C28  C27  111.24  3.000
 A50  C3   C4   C5   119.21  3.000
 A50  C5   C4   C13  118.53  3.000
 A50  C3   C4   C13  122.23  3.000
 A50  H31  C16  C17  120.44  3.000
 A50  H31  C16  C15  120.80  3.000
 A50  C17  C16  C15  118.76  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
 A50  CONST_01  C6   C10  C11  C12   180.00   0.0  0
 A50  CONST_02  C9   C10  C11  C12     0.00   0.0  0
 A50  CONST_03  C9   C8   C7   C12     0.00   0.0  0
 A50  CONST_04  C18  N1   C19  C15     0.00   0.0  0
 A50  CONST_05  C18  C17  C16  C15     0.00   0.0  0
 A50  CONST_06  C19  N1   C18  C17     0.00   0.0  0
 A50  CONST_07  C19  C15  C16  C17     0.00   0.0  0
 A50  CONST_08  C16  C15  C19  N1      0.00   0.0  0
 A50  CONST_09  C16  C17  C18  N1      0.00   0.0  0
 A50  CONST_10  C23  C1   C6   C5      0.00   0.0  0
 A50  CONST_13  C23  C3   C4   C5      0.00   0.0  0
 A50  CONST_14  C3   C23  C1   C6      0.00   0.0  0
 A50  CONST_15  C8   C9   C10  C6    180.00   0.0  0
 A50  CONST_16  C3   C4   C5   C6      0.00   0.0  0
 A50  CONST_17  C10  C11  C12  C7      0.00   0.0  0
 A50  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 A50  CONST_20  C8   C7   C12  C11     0.00   0.0  0
 A50  CONST_22  C8   C9   C10  C11     0.00   0.0  0
 A50  CONST_23  C23  C1   C6   C10   180.00   0.0  0
 A50  CONST_24  C4   C5   C6   C10   180.00   0.0  0
 A50  CONST_25  C4   C3   C23  C1      0.00   0.0  0
 A50  CONST_26  C4   C5   C6   C1      0.00   0.0  0
 A50  CONST_27  C23  C3   C4   C13   180.00   0.0  0
 A50  CONST_28  C6   C5   C4   C13   180.00   0.0  0
 A50  CONST_29  C19  N1   C18  C14   180.00   0.0  0
 A50  CONST_30  C16  C17  C18  C14   180.00   0.0  0
 A50  CONST_31  C24  C3   C4   C5    180.00   0.0  0
 A50  CONST_32  S1   C7   C8   C9    180.00   0.0  0
 A50  CONST_33  C11  C12  C7   S1    180.00   0.0  0
 A50  CONST_34  C24  C3   C23  C1    180.00   0.0  0
 A50  CONST_35  H17  C8   C7   C12   180.00   0.0  0
 A50  CONST_36  H7   C17  C16  C15   180.00   0.0  0
 A50  CONST_37  H6   C15  C16  C17   180.00   0.0  0
 A50  CONST_38  H8   C19  N1   C18   180.00   0.0  0
 A50  CONST_39  H31  C16  C17  C18   180.00   0.0  0
 A50  CONST_40  H18  C1   C6   C5    180.00   0.0  0
 A50  CONST_41  H19  C23  C1   C6    180.00   0.0  0
 A50  CONST_42  H16  C11  C10  C6      0.00   0.0  0
 A50  CONST_43  H12  C9   C10  C6      0.00   0.0  0
 A50  CONST_44  H1   C12  C11  C10   180.00   0.0  0
 A50  CONST_45  H11  C5   C6   C10     0.00   0.0  0
 A50  Var_01    C20  S1   C7   C12    95.83  30.0  2
 A50  Var_02    N1   C18  C14  C13   -79.62  30.0  2
 A50  Var_03    C3   C4   C13  C14    86.08  30.0  2
 A50  Var_04    C4   C13  C14  C18   179.72  30.0  2
 A50  Var_05    C25  C24  C3   C23   -94.20  30.0  2
 A50  Var_06    C21  C20  S1   C7    177.86  30.0  1
 A50  Var_07    C26  C25  C24  C3   -178.66  30.0  1
 A50  Var_08    O3   C21  C20  S1    179.91  30.0  1
 A50  Var_09    C27  C26  C25  C24   178.17  30.0  2
 A50  Var_10    C28  C27  C26  C25   179.86  30.0  3
 A50  Var_11    H28  C28  C27  C26   -60.92  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
 A50  plan-1  C14  0.020
 A50  plan-1  C15  0.020
 A50  plan-1  C17  0.020
 A50  plan-1  C18  0.020
 A50  plan-1  C19  0.020
 A50  plan-1  N1   0.020
 A50  plan-1  C16  0.020
 A50  plan-1  H7   0.020
 A50  plan-1  H8   0.020
 A50  plan-1  H31  0.020
 A50  plan-1  H6   0.020
 A50  plan-2  C12  0.020
 A50  plan-2  C6   0.020
 A50  plan-2  C7   0.020
 A50  plan-2  C9   0.020
 A50  plan-2  S1   0.020
 A50  plan-2  C11  0.020
 A50  plan-2  C10  0.020
 A50  plan-2  C8   0.020
 A50  plan-2  H1   0.020
 A50  plan-2  H12  0.020
 A50  plan-2  H16  0.020
 A50  plan-2  H17  0.020
 A50  plan-3  C13  0.020
 A50  plan-3  C5   0.020
 A50  plan-3  C6   0.020
 A50  plan-3  C10  0.020
 A50  plan-3  C1   0.020
 A50  plan-3  C23  0.020
 A50  plan-3  C3   0.020
 A50  plan-3  C24  0.020
 A50  plan-3  C4   0.020
 A50  plan-3  H11  0.020
 A50  plan-3  H18  0.020
 A50  plan-3  H19  0.020

