# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 15:38:32 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(CCc2ccccn2)cc(c1)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
 9N3  9N3  2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol  ligand  59  30  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9N3
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
 9N3  C2   C  CR6   0   0.246   1.8192   2.5956  -0.2168
 9N3  C5   C  CR16  0  -0.407   1.3269  -0.0540   0.5535
 9N3  C4   C  CR6   0   0.182   2.6359   0.4090   0.4847
 9N3  C3   C  CR16  0  -0.391   2.8629   1.7249   0.1003
 9N3  C6   C  CR6   0   0.148   0.2613   0.7887   0.2546
 9N3  C11  C  CR16  0  -0.297  -1.4567  -0.9922  -0.0746
 9N3  C10  C  CR6   0   0.098  -1.1282   0.2997   0.3421
 9N3  C1   C  CR16  0  -0.430   0.5208   2.1059  -0.1282
 9N3  C8   C  CR16  0  -0.213  -3.4457   0.6649   0.9365
 9N3  C12  C  CR16  0  -0.215  -2.7577  -1.4574   0.0043
 9N3  O2   O  OS    0  -0.666  -6.0967  -0.4795   1.6745
 9N3  O1   O  OS    0  -0.666  -5.3954  -2.6644   0.6504
 9N3  C20  C  CH2   0  -0.626  -6.1211  -0.6978  -0.9600
 9N3  C21  C  CH2   0  -0.136  -7.5925  -1.0811  -1.0391
 9N3  O3   O  OH1   0  -0.663  -8.0452  -0.6601  -2.3024
 9N3  C7   C  CR6   0  -0.195  -3.7443  -0.6217   0.5090
 9N3  C9   C  CR16  0  -0.298  -2.1411   1.1176   0.8480
 9N3  C22  C  CT    0  -0.173   2.1321   4.0243  -0.6515
 9N3  C25  C  CH3   0  -0.631   3.0051   3.9846  -1.9129
 9N3  C24  C  CH3   0  -0.669   0.8690   4.8280  -0.9610
 9N3  C23  C  CH3   0  -0.633   2.8937   4.7417   0.4711
 9N3  C13  C  CH2   0  -0.516   3.7892  -0.5075   0.7812
 9N3  C14  C  CH2   0  -0.489   4.3958  -1.0881  -0.5047
 9N3  C18  C  CR6   0   0.256   5.5558  -1.9921  -0.2054
 9N3  C17  C  CR16  0  -0.348   5.4303  -3.3767  -0.2792
 9N3  C16  C  CR16  0  -0.151   6.5180  -4.1723   0.0448
 9N3  N1   N  N     0  -0.421   6.6934  -1.4074   0.1676
 9N3  C19  C  CR16  0  -0.082   7.7312  -2.1746   0.4760
 9N3  C15  C  CR16  0  -0.331   7.7000  -3.5606   0.4331
 9N3  H1   H  HCR6  0   0.249   1.1407  -1.0737   0.8708
 9N3  H2   H  HCR6  0   0.241   3.8893   2.0731   0.0513
 9N3  H3   H  HCR6  0   0.270  -0.6918  -1.6401  -0.4827
 9N3  H4   H  HCR6  0   0.252  -0.3152   2.7440  -0.3816
 9N3  H5   H  HCR6  0   0.286  -4.2119   1.3098   1.3455
 9N3  H6   H  HCR6  0   0.286  -2.9926  -2.4587  -0.3305
 9N3  H7   H  HCH2  0   0.307  -5.9867   0.3825  -1.0403
 9N3  H8   H  HCH2  0   0.307  -5.5411  -1.1858  -1.7455
 9N3  H9   H  HCH2  0   0.219  -7.6983  -2.1637  -0.9088
 9N3  H10  H  HCH2  0   0.221  -8.1422  -0.5947  -0.2266
 9N3  H11  H  HOH1  0   0.462  -8.9866  -0.8495  -2.3591
 9N3  H12  H  HCR6  0   0.269  -1.9067   2.1120   1.2047
 9N3  H13  H  HCH3  0   0.229   2.4953   3.4714  -2.7298
 9N3  H14  H  HCH3  0   0.228   3.2387   4.9980  -2.2455
 9N3  H15  H  HCH3  0   0.228   3.9525   3.4735  -1.7366
 9N3  H16  H  HCH3  0   0.230   0.2114   4.9063  -0.0932
 9N3  H17  H  HCH3  0   0.240   1.1424   5.8429  -1.2530
 9N3  H18  H  HCH3  0   0.231   0.2963   4.3952  -1.7836
 9N3  H19  H  HCH3  0   0.229   3.8277   4.2376   0.7207
 9N3  H20  H  HCH3  0   0.229   3.1431   5.7599   0.1659
 9N3  H21  H  HCH3  0   0.229   2.2926   4.8003   1.3802
 9N3  H22  H  HCH2  0   0.253   4.5659   0.0309   1.3287
 9N3  H23  H  HCH2  0   0.252   3.4572  -1.3273   1.4227
 9N3  H24  H  HCH2  0   0.253   3.6267  -1.6349  -1.0539
 9N3  H25  H  HCH2  0   0.253   4.7305  -0.2686  -1.1453
 9N3  H26  H  HCR6  0   0.264   4.4928  -3.8199  -0.5890
 9N3  H27  H  HCR6  0   0.272   6.4437  -5.2507  -0.0061
 9N3  H28  H  HCR6  0   0.260   8.6392  -1.6602   0.7723
 9N3  H29  H  HCR6  0   0.268   8.5765  -4.1365   0.6962
 9N3  S1   S  S     0   1.200  -5.4131  -1.2032   0.6035

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
 9N3  C14  C18  single    1.501  0.020  1.501
 9N3  C14  C13  single    1.536  0.020  1.536
 9N3  N1   C18  aromatic  1.332  0.020  1.332
 9N3  N1   C19  aromatic  1.327  0.020  1.327
 9N3  C18  C17  aromatic  1.392  0.020  1.392
 9N3  C19  C15  aromatic  1.387  0.020  1.387
 9N3  C13  C4   single    1.503  0.020  1.503
 9N3  C17  C16  aromatic  1.386  0.020  1.386
 9N3  C15  C16  aromatic  1.386  0.020  1.386
 9N3  C4   C5   aromatic  1.390  0.020  1.390
 9N3  C4   C3   aromatic  1.390  0.020  1.390
 9N3  C5   C6   aromatic  1.391  0.020  1.391
 9N3  C9   C8   aromatic  1.384  0.020  1.384
 9N3  C9   C10  aromatic  1.397  0.020  1.397
 9N3  C8   C7   aromatic  1.388  0.020  1.388
 9N3  C3   C2   aromatic  1.396  0.020  1.396
 9N3  C6   C10  single    1.476  0.020  1.476
 9N3  C6   C1   aromatic  1.396  0.020  1.396
 9N3  C10  C11  aromatic  1.397  0.020  1.397
 9N3  O2   S1   double    1.462  0.020  1.462
 9N3  C7   S1   single    1.770  0.020  1.770
 9N3  C7   C12  aromatic  1.388  0.020  1.388
 9N3  C2   C1   aromatic  1.391  0.020  1.391
 9N3  C2   C22  single    1.526  0.020  1.526
 9N3  C20  S1   single    1.789  0.020  1.789
 9N3  C20  C21  single    1.523  0.020  1.523
 9N3  S1   O1   double    1.462  0.020  1.462
 9N3  C11  C12  aromatic  1.384  0.020  1.384
 9N3  C25  C22  single    1.535  0.020  1.535
 9N3  C23  C22  single    1.535  0.020  1.535
 9N3  C22  C24  single    1.529  0.020  1.529
 9N3  O3   C21  single    1.407  0.020  1.407
 9N3  C5   H1   single    0.930  0.020  1.080
 9N3  C3   H2   single    0.930  0.020  1.080
 9N3  C11  H3   single    0.930  0.020  1.080
 9N3  C1   H4   single    0.930  0.020  1.080
 9N3  C8   H5   single    0.930  0.020  1.080
 9N3  C12  H6   single    0.930  0.020  1.080
 9N3  C20  H7   single    0.970  0.020  1.090
 9N3  C20  H8   single    0.970  0.020  1.090
 9N3  C21  H9   single    0.970  0.020  1.090
 9N3  C21  H10  single    0.970  0.020  1.090
 9N3  O3   H11  single    0.850  0.020  0.980
 9N3  C9   H12  single    0.930  0.020  1.080
 9N3  C25  H13  single    0.970  0.020  1.090
 9N3  C25  H14  single    0.970  0.020  1.090
 9N3  C25  H15  single    0.970  0.020  1.090
 9N3  C24  H16  single    0.970  0.020  1.090
 9N3  C24  H17  single    0.970  0.020  1.090
 9N3  C24  H18  single    0.970  0.020  1.090
 9N3  C23  H19  single    0.970  0.020  1.090
 9N3  C23  H20  single    0.970  0.020  1.090
 9N3  C23  H21  single    0.970  0.020  1.090
 9N3  C13  H22  single    0.970  0.020  1.090
 9N3  C13  H23  single    0.970  0.020  1.090
 9N3  C14  H24  single    0.970  0.020  1.090
 9N3  C14  H25  single    0.970  0.020  1.090
 9N3  C17  H26  single    0.930  0.020  1.080
 9N3  C16  H27  single    0.930  0.020  1.080
 9N3  C19  H28  single    0.930  0.020  1.080
 9N3  C15  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
 9N3  C22  C2   C1   122.64  3.000
 9N3  C22  C2   C3   119.70  3.000
 9N3  C1   C2   C3   117.65  3.000
 9N3  H1   C5   C6   120.08  3.000
 9N3  H1   C5   C4   119.31  3.000
 9N3  C6   C5   C4   120.59  3.000
 9N3  C13  C4   C3   120.45  3.000
 9N3  C3   C4   C5   118.88  3.000
 9N3  C13  C4   C5   120.65  3.000
 9N3  H2   C3   C4   118.10  3.000
 9N3  H2   C3   C2   119.80  3.000
 9N3  C4   C3   C2   122.10  3.000
 9N3  C1   C6   C10  120.26  3.000
 9N3  C1   C6   C5   119.22  3.000
 9N3  C10  C6   C5   120.52  3.000
 9N3  H3   C11  C12  118.98  3.000
 9N3  H3   C11  C10  120.00  3.000
 9N3  C12  C11  C10  121.00  3.000
 9N3  C9   C10  C11  118.63  3.000
 9N3  C11  C10  C6   120.68  3.000
 9N3  C9   C10  C6   120.69  3.000
 9N3  H4   C1   C6   118.50  3.000
 9N3  H4   C1   C2   119.93  3.000
 9N3  C6   C1   C2   121.56  3.000
 9N3  H5   C8   C9   119.80  3.000
 9N3  H5   C8   C7   121.10  3.000
 9N3  C9   C8   C7   119.10  3.000
 9N3  H6   C12  C7   121.04  3.000
 9N3  H6   C12  C11  119.85  3.000
 9N3  C7   C12  C11  119.11  3.000
 9N3  H8   C20  H7   108.91  3.000
 9N3  H8   C20  C21  111.32  3.000
 9N3  H7   C20  C21  111.36  3.000
 9N3  H8   C20  S1   107.00  3.000
 9N3  H7   C20  S1   107.16  3.000
 9N3  C21  C20  S1   110.90  3.000
 9N3  H10  C21  H9   107.59  3.000
 9N3  H10  C21  O3   111.84  3.000
 9N3  H9   C21  O3   111.81  3.000
 9N3  H10  C21  C20  109.56  3.000
 9N3  H9   C21  C20  109.63  3.000
 9N3  O3   C21  C20  106.40  3.000
 9N3  H11  O3   C21  107.99  3.000
 9N3  S1   C7   C12  119.46  3.000
 9N3  C12  C7   C8   121.14  3.000
 9N3  S1   C7   C8   119.40  3.000
 9N3  H12  C9   C8   118.93  3.000
 9N3  H12  C9   C10  120.02  3.000
 9N3  C8   C9   C10  121.02  3.000
 9N3  C23  C22  C24  108.20  3.000
 9N3  C24  C22  C25  108.49  3.000
 9N3  C23  C22  C25  109.33  3.000
 9N3  C24  C22  C2   112.36  3.000
 9N3  C23  C22  C2   109.34  3.000
 9N3  C25  C22  C2   109.06  3.000
 9N3  H15  C25  H14  107.36  3.000
 9N3  H15  C25  H13  107.84  3.000
 9N3  H14  C25  H13  107.96  3.000
 9N3  H15  C25  C22  111.92  3.000
 9N3  H14  C25  C22  110.37  3.000
 9N3  H13  C25  C22  111.21  3.000
 9N3  H18  C24  H17  107.37  3.000
 9N3  H18  C24  H16  108.15  3.000
 9N3  H17  C24  H16  107.28  3.000
 9N3  H18  C24  C22  112.18  3.000
 9N3  H17  C24  C22  109.64  3.000
 9N3  H16  C24  C22  111.99  3.000
 9N3  H21  C23  H20  107.97  3.000
 9N3  H21  C23  H19  107.81  3.000
 9N3  H20  C23  H19  107.43  3.000
 9N3  H21  C23  C22  111.17  3.000
 9N3  H20  C23  C22  110.17  3.000
 9N3  H19  C23  C22  112.11  3.000
 9N3  H23  C13  H22  106.96  3.000
 9N3  H23  C13  C14  109.14  3.000
 9N3  H22  C13  C14  108.98  3.000
 9N3  H23  C13  C4   109.89  3.000
 9N3  H22  C13  C4   110.13  3.000
 9N3  C14  C13  C4   111.62  3.000
 9N3  H25  C14  H24  107.24  3.000
 9N3  H25  C14  C18  109.39  3.000
 9N3  H24  C14  C18  110.07  3.000
 9N3  H25  C14  C13  109.16  3.000
 9N3  H24  C14  C13  109.41  3.000
 9N3  C18  C14  C13  111.47  3.000
 9N3  N1   C18  C17  121.89  3.000
 9N3  C17  C18  C14  121.25  3.000
 9N3  N1   C18  C14  116.84  3.000
 9N3  H26  C17  C16  120.77  3.000
 9N3  H26  C17  C18  120.04  3.000
 9N3  C16  C17  C18  119.19  3.000
 9N3  H27  C16  C15  120.76  3.000
 9N3  H27  C16  C17  120.47  3.000
 9N3  C15  C16  C17  118.77  3.000
 9N3  C19  N1   C18  118.63  3.000
 9N3  H28  C19  C15  120.07  3.000
 9N3  H28  C19  N1   116.36  3.000
 9N3  C15  C19  N1   123.57  3.000
 9N3  H29  C15  C19  120.43  3.000
 9N3  H29  C15  C16  121.61  3.000
 9N3  C19  C15  C16  117.95  3.000
 9N3  C7   S1   C20  103.51  3.000
 9N3  C20  S1   O1   108.36  3.000
 9N3  C7   S1   O1   108.58  3.000
 9N3  O1   S1   O2   118.48  3.000
 9N3  C20  S1   O2   108.38  3.000
 9N3  C7   S1   O2   108.50  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
 9N3  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 9N3  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 9N3  CONST_03  C10  C6   C1   C2    180.00   0.0  0
 9N3  CONST_06  C10  C6   C5   C4    180.00   0.0  0
 9N3  CONST_07  C1   C6   C5   C4      0.00   0.0  0
 9N3  CONST_08  C1   C2   C3   C4      0.00   0.0  0
 9N3  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 9N3  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 9N3  CONST_11  C8   C9   C10  C6    180.00   0.0  0
 9N3  CONST_12  C12  C11  C10  C6    180.00   0.0  0
 9N3  CONST_13  C8   C9   C10  C11     0.00   0.0  0
 9N3  CONST_15  C8   C7   C12  C11     0.00   0.0  0
 9N3  CONST_16  C7   C8   C9   C10     0.00   0.0  0
 9N3  CONST_17  C7   C12  C11  C10     0.00   0.0  0
 9N3  CONST_19  C9   C8   C7   C12     0.00   0.0  0
 9N3  CONST_20  C9   C10  C11  C12     0.00   0.0  0
 9N3  CONST_21  C15  C19  N1   C18     0.00   0.0  0
 9N3  CONST_22  C15  C16  C17  C18     0.00   0.0  0
 9N3  CONST_23  C19  N1   C18  C17     0.00   0.0  0
 9N3  CONST_24  C19  C15  C16  C17     0.00   0.0  0
 9N3  CONST_25  N1   C18  C17  C16     0.00   0.0  0
 9N3  CONST_26  N1   C19  C15  C16     0.00   0.0  0
 9N3  CONST_27  C13  C4   C3   C2    180.00   0.0  0
 9N3  CONST_28  C22  C2   C3   C4    180.00   0.0  0
 9N3  CONST_29  C13  C4   C5   C6    180.00   0.0  0
 9N3  CONST_30  C22  C2   C1   C6    180.00   0.0  0
 9N3  CONST_31  S1   C7   C12  C11   180.00   0.0  0
 9N3  CONST_32  C9   C8   C7   S1    180.00   0.0  0
 9N3  CONST_33  C19  N1   C18  C14   180.00   0.0  0
 9N3  CONST_34  C16  C17  C18  C14   180.00   0.0  0
 9N3  CONST_35  H2   C3   C4   C5    180.00   0.0  0
 9N3  CONST_36  H4   C1   C6   C5    180.00   0.0  0
 9N3  CONST_37  H1   C5   C4   C3    180.00   0.0  0
 9N3  CONST_38  H12  C9   C10  C6      0.00   0.0  0
 9N3  CONST_39  H3   C11  C10  C6      0.00   0.0  0
 9N3  CONST_40  H5   C8   C9   C10   180.00   0.0  0
 9N3  CONST_41  H6   C12  C11  C10   180.00   0.0  0
 9N3  CONST_42  H28  C19  N1   C18   180.00   0.0  0
 9N3  CONST_43  H27  C16  C17  C18   180.00   0.0  0
 9N3  CONST_44  H29  C15  C16  C17   180.00   0.0  0
 9N3  CONST_45  H26  C17  C18  N1    180.00   0.0  0
 9N3  Var_01    C14  C13  C4   C5     97.15  30.0  2
 9N3  Var_02    C18  C14  C13  C4    179.44  30.0  1
 9N3  Var_03    C25  C22  C2   C3     59.50  30.0  2
 9N3  Var_04    O2   S1   C7   C8    -26.49  30.0  2
 9N3  Var_05    N1   C18  C14  C13   -74.04  30.0  2
 9N3  Var_06    C7   S1   C20  C21  -178.14  30.0  3
 9N3  Var_07    H13  C25  C22  C2     59.96  30.0  3
 9N3  Var_08    H19  C23  C22  C2     59.24  30.0  3
 9N3  Var_09    H16  C24  C22  C2     60.27  30.0  3
 9N3  Var_10    O3   C21  C20  S1   -179.20  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
 9N3  plan-1  C2   0.020
 9N3  plan-1  C5   0.020
 9N3  plan-1  C4   0.020
 9N3  plan-1  C3   0.020
 9N3  plan-1  C6   0.020
 9N3  plan-1  C10  0.020
 9N3  plan-1  C1   0.020
 9N3  plan-1  C22  0.020
 9N3  plan-1  C13  0.020
 9N3  plan-1  H1   0.020
 9N3  plan-1  H2   0.020
 9N3  plan-1  H4   0.020
 9N3  plan-2  C6   0.020
 9N3  plan-2  C11  0.020
 9N3  plan-2  C10  0.020
 9N3  plan-2  C8   0.020
 9N3  plan-2  C12  0.020
 9N3  plan-2  C7   0.020
 9N3  plan-2  C9   0.020
 9N3  plan-2  H3   0.020
 9N3  plan-2  H5   0.020
 9N3  plan-2  H6   0.020
 9N3  plan-2  H12  0.020
 9N3  plan-2  S1   0.020
 9N3  plan-3  C14  0.020
 9N3  plan-3  C18  0.020
 9N3  plan-3  C17  0.020
 9N3  plan-3  C16  0.020
 9N3  plan-3  N1   0.020
 9N3  plan-3  C19  0.020
 9N3  plan-3  C15  0.020
 9N3  plan-3  H26  0.020
 9N3  plan-3  H27  0.020
 9N3  plan-3  H28  0.020
 9N3  plan-3  H29  0.020

