# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 22:40:20 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1ccc(cc1\C=C/c2ccccn2)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
 A59  A59  2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol  ligand  60  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_A59
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
 A59  C12  C  CR16  0  -0.214   3.3142   1.9325  -0.3609
 A59  C13  C  C1    0  -0.291  -3.4955  -0.1483  -1.9375
 A59  C14  C  C1    0  -0.226  -3.5449  -1.4835  -1.9469
 A59  C15  C  CR16  0  -0.326  -1.5773  -4.1285   0.6557
 A59  C17  C  CR16  0  -0.327  -2.5987  -3.7140  -1.4586
 A59  C18  C  CR6   0   0.200  -2.8625  -2.4100  -1.0356
 A59  C19  C  CR16  0  -0.081  -1.9053  -2.8223   0.9967
 A59  C20  C  CH2   0  -0.626   5.9407   0.1972   1.3266
 A59  N1   N  N     0  -0.399  -2.5297  -1.9850   0.1839
 A59  C5   C  CR16  0  -0.328  -1.2665   0.5278  -1.1045
 A59  C6   C  CR6   0   0.089  -0.4127   1.3474  -0.3739
 A59  C7   C  CR6   0  -0.196   3.7788   0.6248  -0.3949
 A59  C9   C  CR16  0  -0.296   1.5379  -0.2023  -0.4033
 A59  O2   O  OS    0  -0.666   6.1938   1.4940  -0.9645
 A59  S1   S  S     0   1.200   5.5216   0.3204  -0.4086
 A59  O1   O  OS    0  -0.666   5.7609  -0.9800  -1.0329
 A59  C21  C  CH2   0  -0.136   7.4290  -0.0651   1.5094
 A59  O3   O  OH1   0  -0.662   7.6491  -0.1545   2.8956
 A59  C11  C  CR16  0  -0.301   1.9497   2.1635  -0.3524
 A59  C10  C  CR6   0   0.101   1.0408   1.1031  -0.3775
 A59  C8   C  CR16  0  -0.214   2.8991  -0.4489  -0.4167
 A59  C1   C  CR16  0  -0.307  -0.9686   2.3952   0.3606
 A59  C23  C  CR16  0  -0.299  -2.3389   2.5908   0.3665
 A59  C3   C  CR6   0   0.092  -3.1972   1.7635  -0.3538
 A59  C24  C  CH2   0  -0.520  -4.6845   1.9371  -0.2485
 A59  C25  C  CH2   0  -0.410  -5.2885   0.9736   0.7773
 A59  C26  C  CH2   0  -0.411  -6.8079   1.0505   0.8373
 A59  C27  C  CH2   0  -0.419  -7.4098   0.1077   1.8719
 A59  C28  C  CH3   0  -0.663  -8.9295   0.1796   1.9279
 A59  C4   C  CR6   0   0.081  -2.6449   0.7139  -1.0983
 A59  C16  C  CR16  0  -0.158  -1.9412  -4.5820  -0.6025
 A59  H1   H  HCR6  0   0.286   4.0011   2.7678  -0.3525
 A59  H2   H  H     0   0.264  -4.1241   0.3667  -2.6586
 A59  H3   H  H     0   0.256  -4.1553  -1.9539  -2.7106
 A59  H5   H  HCR6  0   0.267  -2.9020  -4.0352  -2.4467
 A59  H6   H  HCR6  0   0.258  -1.6534  -2.4395   1.9802
 A59  H7   H  HCH2  0   0.307   5.6413   1.1357   1.7961
 A59  H8   H  HCH2  0   0.307   5.3391  -0.6132   1.7426
 A59  H9   H  HCR6  0   0.250  -0.8536  -0.2654  -1.7159
 A59  H10  H  HCR6  0   0.263   0.8542  -1.0412  -0.3939
 A59  H11  H  HCH2  0   0.219   7.7047  -0.9905   0.9922
 A59  H12  H  HCH2  0   0.220   8.0040   0.7505   1.0581
 A59  H13  H  HOH1  0   0.462   8.5880  -0.3084   3.0377
 A59  H14  H  HCR6  0   0.269   1.5912   3.1849  -0.3492
 A59  H15  H  HCR6  0   0.285   3.2608  -1.4682  -0.4396
 A59  H16  H  HCR6  0   0.254  -0.3334   3.0473   0.9471
 A59  H17  H  HCR6  0   0.248  -2.7559   3.4015   0.9525
 A59  H18  H  HCH2  0   0.244  -4.9198   2.9656   0.0359
 A59  H19  H  HCH2  0   0.234  -5.1591   1.7674  -1.2191
 A59  H20  H  HCH2  0   0.230  -4.9776  -0.0479   0.5373
 A59  H21  H  HCH2  0   0.217  -4.8699   1.1980   1.7638
 A59  H22  H  HCH2  0   0.210  -7.1149   2.0782   1.0610
 A59  H23  H  HCH2  0   0.209  -7.2223   0.8176  -0.1499
 A59  H24  H  HCH2  0   0.211  -7.0989  -0.9176   1.6494
 A59  H25  H  HCH2  0   0.211  -6.9965   0.3430   2.8576
 A59  H26  H  HCH3  0   0.226  -9.3347  -0.5022   2.6766
 A59  H27  H  HCH3  0   0.216  -9.2680   1.1863   2.1810
 A59  H28  H  HCH3  0   0.216  -9.3744  -0.0837   0.9663
 A59  H29  H  HCR6  0   0.272  -1.7188  -5.5948  -0.9117
 A59  H4   H  HCR6  0   0.270  -1.0631  -4.7662   1.3614

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
 A59  C28  C27  single    1.522  0.020  1.522
 A59  C26  C27  single    1.524  0.020  1.524
 A59  C26  C25  single    1.522  0.020  1.522
 A59  C23  C1   aromatic  1.384  0.020  1.384
 A59  C23  C3   aromatic  1.393  0.020  1.393
 A59  C25  C24  single    1.531  0.020  1.531
 A59  C1   C6   aromatic  1.395  0.020  1.395
 A59  O3   C21  single    1.406  0.020  1.406
 A59  C24  C3   single    1.501  0.020  1.501
 A59  C11  C12  aromatic  1.384  0.020  1.384
 A59  C11  C10  aromatic  1.397  0.020  1.397
 A59  C3   C4   aromatic  1.400  0.020  1.400
 A59  C21  C20  single    1.522  0.020  1.522
 A59  C12  C7   aromatic  1.388  0.020  1.388
 A59  C6   C10  single    1.474  0.020  1.474
 A59  C6   C5   aromatic  1.391  0.020  1.391
 A59  C10  C9   aromatic  1.397  0.020  1.397
 A59  C4   C5   aromatic  1.391  0.020  1.391
 A59  C4   C13  single    1.474  0.020  1.474
 A59  C7   S1   single    1.769  0.020  1.769
 A59  C7   C8   aromatic  1.388  0.020  1.388
 A59  C20  S1   single    1.789  0.020  1.789
 A59  O2   S1   double    1.462  0.020  1.462
 A59  C9   C8   aromatic  1.383  0.020  1.383
 A59  N1   C19  aromatic  1.323  0.020  1.323
 A59  N1   C18  aromatic  1.334  0.020  1.334
 A59  S1   O1   double    1.462  0.020  1.462
 A59  C19  C15  aromatic  1.389  0.020  1.389
 A59  C13  C14  double    1.336  0.020  1.336
 A59  C14  C18  single    1.468  0.020  1.468
 A59  C18  C17  aromatic  1.396  0.020  1.396
 A59  C15  C16  aromatic  1.386  0.020  1.386
 A59  C17  C16  aromatic  1.385  0.020  1.385
 A59  C12  H1   single    0.930  0.020  1.080
 A59  C13  H2   single    0.930  0.020  1.080
 A59  C14  H3   single    0.930  0.020  1.080
 A59  C15  H4   single    0.930  0.020  1.080
 A59  C17  H5   single    0.930  0.020  1.080
 A59  C19  H6   single    0.930  0.020  1.080
 A59  C20  H7   single    0.970  0.020  1.090
 A59  C20  H8   single    0.970  0.020  1.090
 A59  C5   H9   single    0.930  0.020  1.080
 A59  C9   H10  single    0.930  0.020  1.080
 A59  C21  H11  single    0.970  0.020  1.090
 A59  C21  H12  single    0.970  0.020  1.090
 A59  O3   H13  single    0.850  0.020  0.980
 A59  C11  H14  single    0.930  0.020  1.080
 A59  C8   H15  single    0.930  0.020  1.080
 A59  C1   H16  single    0.930  0.020  1.080
 A59  C23  H17  single    0.930  0.020  1.080
 A59  C24  H18  single    0.970  0.020  1.090
 A59  C24  H19  single    0.970  0.020  1.090
 A59  C25  H20  single    0.970  0.020  1.090
 A59  C25  H21  single    0.970  0.020  1.090
 A59  C26  H22  single    0.970  0.020  1.090
 A59  C26  H23  single    0.970  0.020  1.090
 A59  C27  H24  single    0.970  0.020  1.090
 A59  C27  H25  single    0.970  0.020  1.090
 A59  C28  H26  single    0.970  0.020  1.090
 A59  C28  H27  single    0.970  0.020  1.090
 A59  C28  H28  single    0.970  0.020  1.090
 A59  C16  H29  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
 A59  H1   C12  C11  119.81  3.000
 A59  H1   C12  C7   121.01  3.000
 A59  C11  C12  C7   119.17  3.000
 A59  H2   C13  C4   115.76  3.000
 A59  H2   C13  C14  116.59  3.000
 A59  C4   C13  C14  127.60  3.000
 A59  H3   C14  C18  115.15  3.000
 A59  H3   C14  C13  117.32  3.000
 A59  C18  C14  C13  127.53  3.000
 A59  H4   C15  C16  121.63  3.000
 A59  H4   C15  C19  120.43  3.000
 A59  C16  C15  C19  117.94  3.000
 A59  H5   C17  C16  120.75  3.000
 A59  H5   C17  C18  120.06  3.000
 A59  C16  C17  C18  119.19  3.000
 A59  N1   C18  C17  121.84  3.000
 A59  C17  C18  C14  119.29  3.000
 A59  N1   C18  C14  118.86  3.000
 A59  H6   C19  N1   116.29  3.000
 A59  H6   C19  C15  119.97  3.000
 A59  N1   C19  C15  123.74  3.000
 A59  H8   C20  H7   108.86  3.000
 A59  H8   C20  C21  111.41  3.000
 A59  H7   C20  C21  111.40  3.000
 A59  H8   C20  S1   106.95  3.000
 A59  H7   C20  S1   107.08  3.000
 A59  C21  C20  S1   110.93  3.000
 A59  C19  N1   C18  118.54  3.000
 A59  H9   C5   C4   118.57  3.000
 A59  H9   C5   C6   119.60  3.000
 A59  C4   C5   C6   121.81  3.000
 A59  C1   C6   C10  121.24  3.000
 A59  C10  C6   C5   120.43  3.000
 A59  C1   C6   C5   118.33  3.000
 A59  C8   C7   S1   119.41  3.000
 A59  C8   C7   C12  121.12  3.000
 A59  S1   C7   C12  119.47  3.000
 A59  H10  C9   C8   118.91  3.000
 A59  H10  C9   C10  119.96  3.000
 A59  C8   C9   C10  121.12  3.000
 A59  O1   S1   O2   118.44  3.000
 A59  O1   S1   C7   108.51  3.000
 A59  O2   S1   C7   108.52  3.000
 A59  O1   S1   C20  108.33  3.000
 A59  O2   S1   C20  108.43  3.000
 A59  C7   S1   C20  103.59  3.000
 A59  H12  C21  H11  107.61  3.000
 A59  H12  C21  O3   111.79  3.000
 A59  H11  C21  O3   111.85  3.000
 A59  H12  C21  C20  109.60  3.000
 A59  H11  C21  C20  109.58  3.000
 A59  O3   C21  C20  106.40  3.000
 A59  H13  O3   C21  107.97  3.000
 A59  H14  C11  C10  120.05  3.000
 A59  H14  C11  C12  118.95  3.000
 A59  C10  C11  C12  120.98  3.000
 A59  C11  C10  C9   118.57  3.000
 A59  C9   C10  C6   120.38  3.000
 A59  C11  C10  C6   121.05  3.000
 A59  H15  C8   C9   119.81  3.000
 A59  H15  C8   C7   121.14  3.000
 A59  C9   C8   C7   119.05  3.000
 A59  H16  C1   C23  119.55  3.000
 A59  H16  C1   C6   120.25  3.000
 A59  C23  C1   C6   120.18  3.000
 A59  H17  C23  C3   119.13  3.000
 A59  H17  C23  C1   119.27  3.000
 A59  C3   C23  C1   121.59  3.000
 A59  C4   C3   C24  120.98  3.000
 A59  C4   C3   C23  118.50  3.000
 A59  C24  C3   C23  120.37  3.000
 A59  H19  C24  H18  106.47  3.000
 A59  H19  C24  C25  109.01  3.000
 A59  H18  C24  C25  109.44  3.000
 A59  H19  C24  C3   110.48  3.000
 A59  H18  C24  C3   109.90  3.000
 A59  C25  C24  C3   111.41  3.000
 A59  H21  C25  H20  106.28  3.000
 A59  H21  C25  C26  109.61  3.000
 A59  H20  C25  C26  109.83  3.000
 A59  H21  C25  C24  108.89  3.000
 A59  H20  C25  C24  109.16  3.000
 A59  C26  C25  C24  112.84  3.000
 A59  H23  C26  H22  106.11  3.000
 A59  H23  C26  C27  109.32  3.000
 A59  H22  C26  C27  109.33  3.000
 A59  H23  C26  C25  109.34  3.000
 A59  H22  C26  C25  109.58  3.000
 A59  C27  C26  C25  112.94  3.000
 A59  H25  C27  H24  106.10  3.000
 A59  H25  C27  C28  109.50  3.000
 A59  H24  C27  C28  109.60  3.000
 A59  H25  C27  C26  109.23  3.000
 A59  H24  C27  C26  109.23  3.000
 A59  C28  C27  C26  112.96  3.000
 A59  H28  C28  H27  107.47  3.000
 A59  H28  C28  H26  107.60  3.000
 A59  H27  C28  H26  107.58  3.000
 A59  H28  C28  C27  111.29  3.000
 A59  H27  C28  C27  111.20  3.000
 A59  H26  C28  C27  111.50  3.000
 A59  C3   C4   C5   119.57  3.000
 A59  C5   C4   C13  119.42  3.000
 A59  C3   C4   C13  120.91  3.000
 A59  H29  C16  C17  120.50  3.000
 A59  H29  C16  C15  120.77  3.000
 A59  C17  C16  C15  118.73  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
 A59  CONST_01  C6   C10  C11  C12   180.00   0.0  0
 A59  CONST_02  C9   C10  C11  C12     0.00   0.0  0
 A59  CONST_03  C9   C8   C7   C12     0.00   0.0  0
 A59  CONST_04  C18  N1   C19  C15     0.00   0.0  0
 A59  CONST_05  C18  C17  C16  C15     0.00   0.0  0
 A59  CONST_06  C19  N1   C18  C17     0.00   0.0  0
 A59  CONST_07  C19  C15  C16  C17     0.00   0.0  0
 A59  CONST_08  C16  C15  C19  N1      0.00   0.0  0
 A59  CONST_09  C16  C17  C18  N1      0.00   0.0  0
 A59  CONST_10  C23  C1   C6   C5      0.00   0.0  0
 A59  CONST_13  C23  C3   C4   C5      0.00   0.0  0
 A59  CONST_14  C3   C23  C1   C6      0.00   0.0  0
 A59  CONST_15  C8   C9   C10  C6    180.00   0.0  0
 A59  CONST_16  C3   C4   C5   C6      0.00   0.0  0
 A59  CONST_17  C10  C11  C12  C7      0.00   0.0  0
 A59  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 A59  CONST_20  C8   C7   C12  C11     0.00   0.0  0
 A59  CONST_22  C8   C9   C10  C11     0.00   0.0  0
 A59  CONST_23  C23  C1   C6   C10   180.00   0.0  0
 A59  CONST_24  C4   C5   C6   C10   180.00   0.0  0
 A59  CONST_25  C4   C3   C23  C1      0.00   0.0  0
 A59  CONST_26  C4   C5   C6   C1      0.00   0.0  0
 A59  CONST_27  C23  C3   C4   C13   180.00   0.0  0
 A59  CONST_28  C6   C5   C4   C13   180.00   0.0  0
 A59  CONST_29  C19  N1   C18  C14   180.00   0.0  0
 A59  CONST_30  C16  C17  C18  C14   180.00   0.0  0
 A59  CONST_31  C24  C3   C4   C5    180.00   0.0  0
 A59  CONST_32  S1   C7   C8   C9    180.00   0.0  0
 A59  CONST_33  C11  C12  C7   S1    180.00   0.0  0
 A59  CONST_34  C24  C3   C23  C1    180.00   0.0  0
 A59  CONST_35  H15  C8   C7   C12   180.00   0.0  0
 A59  CONST_36  H5   C17  C16  C15   180.00   0.0  0
 A59  CONST_37  H4   C15  C16  C17   180.00   0.0  0
 A59  CONST_38  H6   C19  N1   C18   180.00   0.0  0
 A59  CONST_39  H29  C16  C17  C18   180.00   0.0  0
 A59  CONST_40  H16  C1   C6   C5    180.00   0.0  0
 A59  CONST_41  H17  C23  C1   C6    180.00   0.0  0
 A59  CONST_42  H14  C11  C10  C6      0.00   0.0  0
 A59  CONST_43  H10  C9   C10  C6      0.00   0.0  0
 A59  CONST_44  H1   C12  C11  C10   180.00   0.0  0
 A59  CONST_45  H9   C5   C6   C10     0.00   0.0  0
 A59  Var_01    C4   C13  C14  C18     6.52   0.0  2
 A59  Var_02    C20  S1   C7   C12    90.26  30.0  2
 A59  Var_03    N1   C18  C14  C13    25.26  30.0  2
 A59  Var_04    C3   C4   C13  C14  -128.67  30.0  2
 A59  Var_05    C25  C24  C3   C23   -96.13  30.0  1
 A59  Var_06    C21  C20  S1   C7   -179.87  30.0  2
 A59  Var_07    C26  C25  C24  C3   -175.80  30.0  1
 A59  Var_08    O3   C21  C20  S1   -179.55  30.0  1
 A59  Var_09    C27  C26  C25  C24  -179.14  30.0  1
 A59  Var_10    C28  C27  C26  C25  -179.74  30.0  3
 A59  Var_11    H26  C28  C27  C26  -179.88  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
 A59  plan-1  C14  0.020
 A59  plan-1  C15  0.020
 A59  plan-1  C17  0.020
 A59  plan-1  C18  0.020
 A59  plan-1  C19  0.020
 A59  plan-1  N1   0.020
 A59  plan-1  C16  0.020
 A59  plan-1  H5   0.020
 A59  plan-1  H6   0.020
 A59  plan-1  H29  0.020
 A59  plan-1  H4   0.020
 A59  plan-2  C12  0.020
 A59  plan-2  C6   0.020
 A59  plan-2  C7   0.020
 A59  plan-2  C9   0.020
 A59  plan-2  S1   0.020
 A59  plan-2  C11  0.020
 A59  plan-2  C10  0.020
 A59  plan-2  C8   0.020
 A59  plan-2  H1   0.020
 A59  plan-2  H10  0.020
 A59  plan-2  H14  0.020
 A59  plan-2  H15  0.020
 A59  plan-3  C13  0.020
 A59  plan-3  C5   0.020
 A59  plan-3  C6   0.020
 A59  plan-3  C10  0.020
 A59  plan-3  C1   0.020
 A59  plan-3  C23  0.020
 A59  plan-3  C3   0.020
 A59  plan-3  C24  0.020
 A59  plan-3  C4   0.020
 A59  plan-3  H9   0.020
 A59  plan-3  H16  0.020
 A59  plan-3  H17  0.020
 A59  plan-4  C13  0.020
 A59  plan-4  C14  0.020
 A59  plan-4  C18  0.020
 A59  plan-4  C4   0.020
 A59  plan-4  H2   0.020
 A59  plan-4  H3   0.020

