# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 16:09:19 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1cccc(Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F)c1
#
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
 61X  61X  4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline  ligand  47  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_61X
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
 61X  C1   C  CH3   0  -0.791   3.2374  -3.3350  -0.8754
 61X  F1   F  F     0  -0.312  -6.6349   0.1958  -0.2306
 61X  N1   N  N     0  -0.432  -4.1428   1.2666  -1.1449
 61X  O1   O  OS    0  -0.666   5.4753  -3.2183   0.5071
 61X  S1   S  S     0   1.216   4.2100  -2.5037   0.3581
 61X  C2   C  CR6   0  -0.191   4.5452  -0.9177  -0.3730
 61X  F2   F  F     0  -0.306  -6.4781  -1.9276   0.0213
 61X  O2   O  OS    0  -0.665   3.3790  -2.2956   1.5420
 61X  C3   C  CR16  0  -0.255   5.6486  -0.7736  -1.1961
 61X  F3   F  F     0  -0.312  -5.7625  -1.0176  -1.7837
 61X  C4   C  CR16  0  -0.233   5.8791   0.4724  -1.7664
 61X  C5   C  CR16  0  -0.306   5.0318   1.5356  -1.5126
 61X  C6   C  CR6   0   0.391   3.9304   1.3657  -0.6761
 61X  C7   C  CR16  0  -0.322   3.6761   0.1298  -0.0971
 61X  C8   C  CR6   0   0.307   2.0594   2.3579   0.3488
 61X  C9   C  CR16  0  -0.301   2.1995   2.5811   1.7090
 61X  C10  C  CR16  0  -0.239   1.0758   2.5033   2.5195
 61X  C11  C  CR16  0  -0.291  -0.1636   2.1972   1.9784
 61X  C12  C  CR6   0   0.026  -0.2951   1.9730   0.6090
 61X  C13  C  CR16  0  -0.335   0.8280   2.0571  -0.2094
 61X  C14  C  CR6   0   0.182  -1.6151   1.6931   0.0064
 61X  C15  C  CR16  0  -0.378  -2.1151   2.5244  -0.9618
 61X  C16  C  CR16  0  -0.062  -3.3857   2.2666  -1.5051
 61X  C17  C  CR66  0   0.229  -3.6727   0.4149  -0.2090
 61X  C18  C  CR66  0   0.066  -2.4010   0.5737   0.3991
 61X  C19  C  CR16  0  -0.329  -1.9583  -0.3915   1.3321
 61X  C20  C  CR16  0  -0.239  -2.7566  -1.4463   1.6714
 61X  C21  C  CR16  0  -0.311  -4.0325  -1.5913   1.0962
 61X  C22  C  CR6   0  -0.257  -4.4852  -0.6885   0.1717
 61X  C23  C  CT    0   1.077  -5.8361  -0.8533  -0.4575
 61X  H1   H  HCH3  0   0.314   2.9878  -4.3199  -0.4818
 61X  H1A  H  HCH3  0   0.296   2.3294  -2.7678  -1.0667
 61X  H1B  H  HCH3  0   0.297   3.8207  -3.4333  -1.7878
 61X  H3   H  HCR6  0   0.285   6.3183  -1.5989  -1.3945
 61X  H4   H  HCR6  0   0.279   6.7334   0.6160  -2.4136
 61X  H5   H  HCR6  0   0.286   5.2189   2.5044  -1.9578
 61X  H7   H  HCR6  0   0.297   2.8310  -0.0220   0.5607
 61X  H9   H  HCR6  0   0.283   3.1692   2.8181   2.1278
 61X  H10  H  HCR6  0   0.274   1.1683   2.6842   3.5818
 61X  H11  H  HCR6  0   0.273  -1.0330   2.1531   2.6218
 61X  H13  H  HCR6  0   0.280   0.7443   1.8822  -1.2751
 61X  H15  H  HCR6  0   0.277  -1.5579   3.3890  -1.2968
 61X  H16  H  HCR6  0   0.273  -3.7838   2.9326  -2.2631
 61X  H19  H  HCR6  0   0.276  -0.9742  -0.3018   1.7716
 61X  H20  H  HCR6  0   0.276  -2.4111  -2.1836   2.3825
 61X  H21  H  HCR6  0   0.281  -4.6385  -2.4344   1.3974
 61X  O3   O  O2    0  -0.509   3.1552   2.4609  -0.4740

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
 61X  C1   S1   single    1.777  0.020  1.777
 61X  C1   H1   single    0.970  0.020  1.090
 61X  C1   H1A  single    0.970  0.020  1.090
 61X  C1   H1B  single    0.970  0.020  1.090
 61X  C23  F1   single    1.338  0.020  1.338
 61X  C17  N1   aromatic  1.350  0.020  1.350
 61X  C16  N1   aromatic  1.305  0.020  1.305
 61X  S1   O1   double    1.461  0.020  1.461
 61X  O2   S1   double    1.461  0.020  1.461
 61X  S1   C2   single    1.778  0.020  1.778
 61X  C3   C2   aromatic  1.384  0.020  1.384
 61X  C2   C7   aromatic  1.389  0.020  1.389
 61X  F2   C23  single    1.340  0.020  1.340
 61X  C3   C4   aromatic  1.390  0.020  1.390
 61X  C3   H3   single    0.930  0.020  1.080
 61X  C23  F3   single    1.338  0.020  1.338
 61X  C6   O3   single    1.357  0.020  1.357
 61X  C8   O3   single    1.374  0.020  1.374
 61X  C4   C5   aromatic  1.383  0.020  1.383
 61X  C4   H4   single    0.930  0.020  1.080
 61X  C5   C6   aromatic  1.393  0.020  1.393
 61X  C5   H5   single    0.930  0.020  1.080
 61X  C7   C6   aromatic  1.388  0.020  1.388
 61X  C7   H7   single    0.930  0.020  1.080
 61X  C9   C8   aromatic  1.386  0.020  1.386
 61X  C8   C13  aromatic  1.385  0.020  1.385
 61X  C10  C9   aromatic  1.388  0.020  1.388
 61X  C9   H9   single    0.930  0.020  1.080
 61X  C10  C11  aromatic  1.387  0.020  1.387
 61X  C10  H10  single    0.930  0.020  1.080
 61X  C11  C12  aromatic  1.394  0.020  1.394
 61X  C11  H11  single    0.930  0.020  1.080
 61X  C12  C13  aromatic  1.392  0.020  1.392
 61X  C12  C14  single    1.478  0.020  1.478
 61X  C13  H13  single    0.930  0.020  1.080
 61X  C14  C18  aromatic  1.423  0.020  1.423
 61X  C14  C15  aromatic  1.371  0.020  1.371
 61X  C15  C16  aromatic  1.406  0.020  1.406
 61X  C15  H15  single    0.930  0.020  1.080
 61X  C16  H16  single    0.930  0.020  1.080
 61X  C18  C17  aromatic  1.419  0.020  1.419
 61X  C17  C22  aromatic  1.422  0.020  1.422
 61X  C19  C18  aromatic  1.413  0.020  1.413
 61X  C19  C20  aromatic  1.366  0.020  1.366
 61X  C19  H19  single    0.930  0.020  1.080
 61X  C20  C21  aromatic  1.407  0.020  1.407
 61X  C20  H20  single    0.930  0.020  1.080
 61X  C21  C22  aromatic  1.369  0.020  1.369
 61X  C21  H21  single    0.930  0.020  1.080
 61X  C22  C23  single    1.499  0.020  1.499

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
 61X  H1B  C1   H1A  110.33  3.000
 61X  H1B  C1   H1   110.15  3.000
 61X  H1A  C1   H1   110.10  3.000
 61X  H1B  C1   S1   109.33  3.000
 61X  H1A  C1   S1   109.57  3.000
 61X  H1   C1   S1   107.30  3.000
 61X  C17  N1   C16  118.21  3.000
 61X  O2   S1   C2   108.25  3.000
 61X  C2   S1   O1   108.36  3.000
 61X  O2   S1   O1   118.66  3.000
 61X  C2   S1   C1   103.59  3.000
 61X  O2   S1   C1   108.52  3.000
 61X  O1   S1   C1   108.42  3.000
 61X  C7   C2   C3   122.58  3.000
 61X  C7   C2   S1   118.23  3.000
 61X  C3   C2   S1   119.18  3.000
 61X  H3   C3   C4   120.42  3.000
 61X  H3   C3   C2   121.56  3.000
 61X  C4   C3   C2   118.01  3.000
 61X  H4   C4   C5   119.46  3.000
 61X  H4   C4   C3   119.72  3.000
 61X  C5   C4   C3   120.82  3.000
 61X  H5   C5   C6   119.52  3.000
 61X  H5   C5   C4   120.44  3.000
 61X  C6   C5   C4   120.04  3.000
 61X  C7   C6   C5   120.25  3.000
 61X  C7   C6   O3   123.49  3.000
 61X  C5   C6   O3   116.27  3.000
 61X  H7   C7   C6   121.45  3.000
 61X  H7   C7   C2   120.26  3.000
 61X  C6   C7   C2   118.29  3.000
 61X  C13  C8   C9   121.36  3.000
 61X  C13  C8   O3   118.95  3.000
 61X  C9   C8   O3   119.68  3.000
 61X  H9   C9   C10  120.77  3.000
 61X  H9   C9   C8   120.38  3.000
 61X  C10  C9   C8   118.85  3.000
 61X  H10  C10  C11  119.78  3.000
 61X  H10  C10  C9   119.67  3.000
 61X  C11  C10  C9   120.55  3.000
 61X  H11  C11  C12  120.11  3.000
 61X  H11  C11  C10  119.67  3.000
 61X  C12  C11  C10  120.21  3.000
 61X  C14  C12  C13  119.49  3.000
 61X  C14  C12  C11  121.02  3.000
 61X  C13  C12  C11  119.46  3.000
 61X  H13  C13  C12  120.42  3.000
 61X  H13  C13  C8   120.01  3.000
 61X  C12  C13  C8   119.57  3.000
 61X  C18  C14  C15  118.08  3.000
 61X  C15  C14  C12  119.94  3.000
 61X  C18  C14  C12  121.99  3.000
 61X  H15  C15  C16  119.50  3.000
 61X  H15  C15  C14  121.04  3.000
 61X  C16  C15  C14  119.44  3.000
 61X  H16  C16  C15  119.29  3.000
 61X  H16  C16  N1   116.77  3.000
 61X  C15  C16  N1   123.93  3.000
 61X  C22  C17  C18  118.97  3.000
 61X  C22  C17  N1   118.43  3.000
 61X  C18  C17  N1   122.60  3.000
 61X  C19  C18  C17  119.16  3.000
 61X  C19  C18  C14  123.12  3.000
 61X  C17  C18  C14  117.70  3.000
 61X  H19  C19  C20  119.67  3.000
 61X  H19  C19  C18  119.78  3.000
 61X  C20  C19  C18  120.55  3.000
 61X  H20  C20  C21  119.24  3.000
 61X  H20  C20  C19  120.22  3.000
 61X  C21  C20  C19  120.54  3.000
 61X  H21  C21  C22  121.13  3.000
 61X  H21  C21  C20  118.34  3.000
 61X  C22  C21  C20  120.52  3.000
 61X  C23  C22  C21  120.58  3.000
 61X  C23  C22  C17  119.19  3.000
 61X  C21  C22  C17  120.23  3.000
 61X  C22  C23  F3   112.32  3.000
 61X  C22  C23  F2   111.71  3.000
 61X  F3   C23  F2   106.38  3.000
 61X  C22  C23  F1   112.37  3.000
 61X  F3   C23  F1   107.28  3.000
 61X  F2   C23  F1   106.38  3.000
 61X  C8   O3   C6   118.96  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
 61X  CONST_01  C14  C18  C17  N1      0.00   0.0  0
 61X  CONST_02  C19  C18  C17  N1    180.00   0.0  0
 61X  CONST_03  C21  C22  C17  N1    180.00   0.0  0
 61X  CONST_04  C14  C15  C16  N1      0.00   0.0  0
 61X  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 61X  CONST_06  C5   C6   C7   C2      0.00   0.0  0
 61X  CONST_07  C6   C7   C2   C3      0.00   0.0  0
 61X  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 61X  CONST_09  C7   C2   C3   C4      0.00   0.0  0
 61X  CONST_10  C7   C6   C5   C4      0.00   0.0  0
 61X  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 61X  CONST_12  C11  C12  C13  C8      0.00   0.0  0
 61X  CONST_13  C14  C12  C13  C8    180.00   0.0  0
 61X  CONST_14  C12  C13  C8   C9      0.00   0.0  0
 61X  CONST_15  C12  C11  C10  C9      0.00   0.0  0
 61X  CONST_16  C13  C8   C9   C10     0.00   0.0  0
 61X  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 61X  CONST_18  C14  C12  C11  C10   180.00   0.0  0
 61X  CONST_21  C17  C18  C14  C12   180.00   0.0  0
 61X  CONST_22  C19  C18  C14  C12     0.00   0.0  0
 61X  CONST_23  C16  C15  C14  C12   180.00   0.0  0
 61X  CONST_26  C22  C17  C18  C14   180.00   0.0  0
 61X  CONST_27  C20  C19  C18  C14   180.00   0.0  0
 61X  CONST_28  C17  C18  C14  C15     0.00   0.0  0
 61X  CONST_29  C19  C18  C14  C15   180.00   0.0  0
 61X  CONST_30  C17  N1   C16  C15     0.00   0.0  0
 61X  CONST_31  C18  C17  N1   C16     0.00   0.0  0
 61X  CONST_32  C22  C17  N1   C16   180.00   0.0  0
 61X  CONST_33  C18  C14  C15  C16     0.00   0.0  0
 61X  CONST_34  C20  C19  C18  C17     0.00   0.0  0
 61X  CONST_35  C20  C21  C22  C17     0.00   0.0  0
 61X  CONST_36  C21  C22  C17  C18     0.00   0.0  0
 61X  CONST_37  C21  C20  C19  C18     0.00   0.0  0
 61X  CONST_38  C22  C17  C18  C19     0.00   0.0  0
 61X  CONST_39  C22  C21  C20  C19     0.00   0.0  0
 61X  CONST_40  C23  C22  C17  N1      0.00   0.0  0
 61X  CONST_41  C4   C3   C2   S1    180.00   0.0  0
 61X  CONST_42  C6   C7   C2   S1    180.00   0.0  0
 61X  CONST_43  O3   C6   C7   C2    180.00   0.0  0
 61X  CONST_44  C4   C5   C6   O3    180.00   0.0  0
 61X  CONST_45  C10  C9   C8   O3    180.00   0.0  0
 61X  CONST_46  C12  C13  C8   O3    180.00   0.0  0
 61X  CONST_47  C23  C22  C17  C18   180.00   0.0  0
 61X  CONST_48  C23  C22  C21  C20   180.00   0.0  0
 61X  CONST_49  H15  C15  C16  N1    180.00   0.0  0
 61X  CONST_50  H4   C4   C3   C2    180.00   0.0  0
 61X  CONST_51  H7   C7   C2   C3    180.00   0.0  0
 61X  CONST_52  H5   C5   C4   C3    180.00   0.0  0
 61X  CONST_53  H3   C3   C4   C5    180.00   0.0  0
 61X  CONST_54  H10  C10  C9   C8    180.00   0.0  0
 61X  CONST_55  H13  C13  C8   C9    180.00   0.0  0
 61X  CONST_56  H11  C11  C10  C9    180.00   0.0  0
 61X  CONST_57  H9   C9   C10  C11   180.00   0.0  0
 61X  CONST_58  H19  C19  C18  C14     0.00   0.0  0
 61X  CONST_59  H16  C16  C15  C14   180.00   0.0  0
 61X  CONST_60  H21  C21  C22  C17   180.00   0.0  0
 61X  CONST_61  H20  C20  C19  C18   180.00   0.0  0
 61X  Var_01    C9   C8   O3   C6     88.40  30.0  3
 61X  Var_02    C3   C2   S1   C1    -87.14  30.0  2
 61X  Var_03    C17  C22  C23  F1    -59.69  30.0  3
 61X  Var_04    H1   C1   S1   C2   -179.46  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
 61X  plan-1  S1   0.020
 61X  plan-1  C2   0.020
 61X  plan-1  C3   0.020
 61X  plan-1  C4   0.020
 61X  plan-1  C5   0.020
 61X  plan-1  C6   0.020
 61X  plan-1  C7   0.020
 61X  plan-1  H3   0.020
 61X  plan-1  H4   0.020
 61X  plan-1  H5   0.020
 61X  plan-1  H7   0.020
 61X  plan-1  O3   0.020
 61X  plan-2  C8   0.020
 61X  plan-2  C9   0.020
 61X  plan-2  C10  0.020
 61X  plan-2  C11  0.020
 61X  plan-2  C12  0.020
 61X  plan-2  C13  0.020
 61X  plan-2  C14  0.020
 61X  plan-2  H9   0.020
 61X  plan-2  H10  0.020
 61X  plan-2  H11  0.020
 61X  plan-2  H13  0.020
 61X  plan-2  O3   0.020
 61X  plan-3  N1   0.020
 61X  plan-3  C12  0.020
 61X  plan-3  C14  0.020
 61X  plan-3  C15  0.020
 61X  plan-3  C16  0.020
 61X  plan-3  C17  0.020
 61X  plan-3  C18  0.020
 61X  plan-3  C19  0.020
 61X  plan-3  C20  0.020
 61X  plan-3  C21  0.020
 61X  plan-3  C22  0.020
 61X  plan-3  C23  0.020
 61X  plan-3  H15  0.020
 61X  plan-3  H16  0.020
 61X  plan-3  H19  0.020
 61X  plan-3  H20  0.020
 61X  plan-3  H21  0.020

