# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:44:44 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: (4-ethylsulfanyl-6-phenylmethoxy-quinolin-3-yl)-morpholin-4-yl-methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4
#
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
 QBY  QBY  (4-ethylsulfanyl-6-phenylmethoxy-quinolin-3-yl)-morpholin-4-yl-methanone  ligand  53  29  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QBY
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
 QBY  O1    O  O     0  -0.474   3.9911   0.3395  -2.3891
 QBY  C18   C  C     0   0.502   3.7702   0.5029  -1.1982
 QBY  N1    N  NT    0  -0.445   4.6444   0.2099  -0.2236
 QBY  C22   C  CH2   0  -0.325   4.3966   0.3569   1.1997
 QBY  C21   C  CH2   0  -0.180   4.6786  -0.9560   1.9134
 QBY  O2    O  O2    0  -0.478   5.9730  -1.4329   1.6358
 QBY  C20   C  CH2   0  -0.185   6.1536  -1.6350   0.2517
 QBY  C19   C  CH2   0  -0.326   5.9524  -0.3479  -0.5274
 QBY  C17   C  CR6   0  -0.167   2.4681   1.1280  -0.7895
 QBY  C2    C  CR6   0  -0.093   1.3192   0.3922  -0.6668
 QBY  S     S  S2    0   0.017   1.3987  -1.3669  -0.8354
 QBY  C1    C  CH2   0  -0.549   1.0451  -1.8989   0.8796
 QBY  C     C  CH3   0  -0.664   1.4167  -3.3635   1.0180
 QBY  C16   C  CR16  0  -0.081   2.4053   2.5339  -0.6377
 QBY  N     N  N     0  -0.420   1.3090   3.1815  -0.3701
 QBY  C15   C  CR66  0   0.179   0.1568   2.4809  -0.2594
 QBY  C3    C  CR66  0   0.173   0.0931   1.0712  -0.4165
 QBY  C14   C  CR16  0  -0.270  -1.0340   3.1853   0.0100
 QBY  C13   C  CR16  0  -0.379  -2.2349   2.5383   0.1071
 QBY  C5    C  CR6   0   0.423  -2.2993   1.1368  -0.0730
 QBY  C4    C  CR16  0  -0.455  -1.1496   0.4229  -0.3301
 QBY  O     O  O2    0  -0.466  -3.4431   0.4344  -0.0124
 QBY  C6    C  CH2   0  -0.276  -4.6670   1.1163   0.2497
 QBY  C7    C  CR6   0   0.100  -5.7532   0.0846   0.2607
 QBY  C12   C  CR16  0  -0.288  -6.0203  -0.6411   1.4183
 QBY  C11   C  CR16  0  -0.242  -7.0054  -1.6186   1.4248
 QBY  C10   C  CR16  0  -0.261  -7.7323  -1.8797   0.2698
 QBY  C9    C  CR16  0  -0.242  -7.4714  -1.1605  -0.8891
 QBY  C8    C  CR16  0  -0.294  -6.4840  -0.1841  -0.8922
 QBY  H221  H  HCH2  0   0.261   5.0405   1.1461   1.5999
 QBY  H222  H  HCH2  0   0.272   3.3656   0.6521   1.3846
 QBY  H191  H  HCH2  0   0.273   6.0346  -0.5413  -1.5939
 QBY  H192  H  HCH2  0   0.255   6.7224   0.3825  -0.2590
 QBY  H211  H  HCH2  0   0.253   4.6025  -0.8087   2.9912
 QBY  H212  H  HCH2  0   0.204   3.9258  -1.7032   1.6214
 QBY  H201  H  HCH2  0   0.249   7.1696  -2.0023   0.1029
 QBY  H202  H  HCH2  0   0.211   5.4577  -2.3998  -0.1214
 QBY  H16   H  HCR6  0   0.275   3.3143   3.1203  -0.7301
 QBY  H11C  H  HCH2  0   0.270   1.6307  -1.2797   1.5588
 QBY  H12C  H  HCH2  0   0.281  -0.0090  -1.7425   1.1045
 QBY  HC1   H  HCH3  0   0.255   1.2094  -3.6979   2.0343
 QBY  HC2   H  HCH3  0   0.245   0.8401  -3.9896   0.3374
 QBY  HC3   H  HCH3  0   0.236   2.4753  -3.5284   0.8174
 QBY  H14   H  HCR6  0   0.274  -0.9809   4.2593   0.1333
 QBY  H4    H  HCR6  0   0.273  -1.2140  -0.6465  -0.4854
 QBY  H13   H  HCR6  0   0.295  -3.1250   3.1167   0.3125
 QBY  H61C  H  HCH2  0   0.247  -4.6154   1.6294   1.2151
 QBY  H62C  H  HCH2  0   0.248  -4.8581   1.8667  -0.5233
 QBY  H12   H  HCR6  0   0.255  -5.4593  -0.4356   2.3225
 QBY  H8    H  HCR6  0   0.255  -6.2855   0.3781  -1.7971
 QBY  H11   H  HCR6  0   0.259  -7.2076  -2.1747   2.3309
 QBY  H10   H  HCR6  0   0.260  -8.5033  -2.6390   0.2746
 QBY  H9    H  HCR6  0   0.259  -8.0378  -1.3577  -1.7900

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
 QBY  O1   C18   double    1.222  0.020  1.222
 QBY  C18  N1    single    1.342  0.020  1.342
 QBY  C18  C17   single    1.501  0.020  1.501
 QBY  N1   C22   single    1.452  0.020  1.452
 QBY  N1   C19   single    1.454  0.020  1.454
 QBY  C22  C21   single    1.521  0.020  1.521
 QBY  C21  O2    single    1.407  0.020  1.407
 QBY  O2   C20   single    1.410  0.020  1.410
 QBY  C20  C19   single    1.518  0.020  1.518
 QBY  C17  C2    aromatic  1.370  0.020  1.370
 QBY  C17  C16   aromatic  1.416  0.020  1.416
 QBY  C2   S     single    1.769  0.020  1.769
 QBY  C2   C3    aromatic  1.424  0.020  1.424
 QBY  S    C1    single    1.830  0.020  1.830
 QBY  C1   C     single    1.517  0.020  1.517
 QBY  C16  N     aromatic  1.301  0.020  1.301
 QBY  N    C15   aromatic  1.353  0.020  1.353
 QBY  C15  C3    aromatic  1.420  0.020  1.420
 QBY  C15  C14   aromatic  1.410  0.020  1.410
 QBY  C3   C4    aromatic  1.404  0.020  1.404
 QBY  C14  C13   aromatic  1.368  0.020  1.368
 QBY  C13  C5    aromatic  1.415  0.020  1.415
 QBY  C5   C4    aromatic  1.378  0.020  1.378
 QBY  C5   O     single    1.344  0.020  1.344
 QBY  O    C6    single    1.425  0.020  1.425
 QBY  C6   C7    single    1.498  0.020  1.498
 QBY  C7   C12   aromatic  1.392  0.020  1.392
 QBY  C7   C8    aromatic  1.391  0.020  1.391
 QBY  C12  C11   aromatic  1.388  0.020  1.388
 QBY  C11  C10   aromatic  1.389  0.020  1.389
 QBY  C10  C9    aromatic  1.389  0.020  1.389
 QBY  C9   C8    aromatic  1.389  0.020  1.389
 QBY  C22  H221  single    0.970  0.020  1.090
 QBY  C22  H222  single    0.970  0.020  1.090
 QBY  C19  H191  single    0.970  0.020  1.090
 QBY  C19  H192  single    0.970  0.020  1.090
 QBY  C21  H211  single    0.970  0.020  1.090
 QBY  C21  H212  single    0.970  0.020  1.090
 QBY  C20  H201  single    0.970  0.020  1.090
 QBY  C20  H202  single    0.970  0.020  1.090
 QBY  C16  H16   single    0.930  0.020  1.080
 QBY  C1   H11C  single    0.970  0.020  1.090
 QBY  C1   H12C  single    0.970  0.020  1.090
 QBY  C    HC1   single    0.970  0.020  1.090
 QBY  C    HC2   single    0.970  0.020  1.090
 QBY  C    HC3   single    0.970  0.020  1.090
 QBY  C14  H14   single    0.930  0.020  1.080
 QBY  C4   H4    single    0.930  0.020  1.080
 QBY  C13  H13   single    0.930  0.020  1.080
 QBY  C6   H61C  single    0.970  0.020  1.090
 QBY  C6   H62C  single    0.970  0.020  1.090
 QBY  C12  H12   single    0.930  0.020  1.080
 QBY  C8   H8    single    0.930  0.020  1.080
 QBY  C11  H11   single    0.930  0.020  1.080
 QBY  C10  H10   single    0.930  0.020  1.080
 QBY  C9   H9    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
 QBY  C17   C18  N1    117.29  3.000
 QBY  C17   C18  O1    118.54  3.000
 QBY  N1    C18  O1    124.12  3.000
 QBY  C19   N1   C22   113.39  3.000
 QBY  C19   N1   C18   121.21  3.000
 QBY  C22   N1   C18   125.36  3.000
 QBY  H222  C22  H221  107.44  3.000
 QBY  H222  C22  C21   109.27  3.000
 QBY  H221  C22  C21   109.99  3.000
 QBY  H222  C22  N1    110.83  3.000
 QBY  H221  C22  N1    109.34  3.000
 QBY  C21   C22  N1    109.93  3.000
 QBY  H212  C21  H211  107.84  3.000
 QBY  H212  C21  O2    110.30  3.000
 QBY  H211  C21  O2    107.75  3.000
 QBY  H212  C21  C22   109.57  3.000
 QBY  H211  C21  C22   109.53  3.000
 QBY  O2    C21  C22   111.75  3.000
 QBY  C20   O2   C21   111.09  3.000
 QBY  H202  C20  H201  108.00  3.000
 QBY  H202  C20  C19   109.38  3.000
 QBY  H201  C20  C19   109.82  3.000
 QBY  H202  C20  O2    110.59  3.000
 QBY  H201  C20  O2    107.55  3.000
 QBY  C19   C20  O2    111.42  3.000
 QBY  H192  C19  H191  107.82  3.000
 QBY  H192  C19  C20   110.29  3.000
 QBY  H191  C19  C20   110.04  3.000
 QBY  H192  C19  N1    109.00  3.000
 QBY  H191  C19  N1    109.95  3.000
 QBY  C20   C19  N1    109.71  3.000
 QBY  C16   C17  C2    119.13  3.000
 QBY  C16   C17  C18   118.77  3.000
 QBY  C2    C17  C18   121.89  3.000
 QBY  C3    C2   S     121.99  3.000
 QBY  C3    C2   C17   118.81  3.000
 QBY  S     C2   C17   119.21  3.000
 QBY  C1    S    C2    101.02  3.000
 QBY  H12C  C1   H11C  108.04  3.000
 QBY  H12C  C1   C     110.90  3.000
 QBY  H11C  C1   C     111.10  3.000
 QBY  H12C  C1   S     109.81  3.000
 QBY  H11C  C1   S     108.37  3.000
 QBY  C     C1   S     108.59  3.000
 QBY  HC3   C    HC2   108.18  3.000
 QBY  HC3   C    HC1   108.05  3.000
 QBY  HC2   C    HC1   107.78  3.000
 QBY  HC3   C    C1    111.54  3.000
 QBY  HC2   C    C1    111.60  3.000
 QBY  HC1   C    C1    109.56  3.000
 QBY  H16   C16  N     117.01  3.000
 QBY  H16   C16  C17   119.35  3.000
 QBY  N     C16  C17   123.62  3.000
 QBY  C15   N    C16   118.47  3.000
 QBY  C14   C15  C3    118.65  3.000
 QBY  C14   C15  N     118.45  3.000
 QBY  C3    C15  N     122.90  3.000
 QBY  C4    C3   C15   119.42  3.000
 QBY  C4    C3   C2    123.55  3.000
 QBY  C15   C3   C2    117.02  3.000
 QBY  H14   C14  C13   120.29  3.000
 QBY  H14   C14  C15   118.44  3.000
 QBY  C13   C14  C15   121.27  3.000
 QBY  H13   C13  C5    121.11  3.000
 QBY  H13   C13  C14   118.91  3.000
 QBY  C5    C13  C14   119.98  3.000
 QBY  O     C5   C4    116.62  3.000
 QBY  O     C5   C13   123.44  3.000
 QBY  C4    C5   C13   119.95  3.000
 QBY  H4    C4   C5    119.28  3.000
 QBY  H4    C4   C3    119.99  3.000
 QBY  C5    C4   C3    120.72  3.000
 QBY  C6    O    C5    119.29  3.000
 QBY  H62C  C6   H61C  108.05  3.000
 QBY  H62C  C6   C7    110.54  3.000
 QBY  H61C  C6   C7    110.52  3.000
 QBY  H62C  C6   O     110.37  3.000
 QBY  H61C  C6   O     110.24  3.000
 QBY  C7    C6   O     107.12  3.000
 QBY  C8    C7   C12   119.18  3.000
 QBY  C8    C7   C6    120.52  3.000
 QBY  C12   C7   C6    120.28  3.000
 QBY  H12   C12  C11   119.81  3.000
 QBY  H12   C12  C7    119.71  3.000
 QBY  C11   C12  C7    120.48  3.000
 QBY  H11   C11  C10   120.11  3.000
 QBY  H11   C11  C12   119.90  3.000
 QBY  C10   C11  C12   119.99  3.000
 QBY  H10   C10  C9    120.06  3.000
 QBY  H10   C10  C11   120.06  3.000
 QBY  C9    C10  C11   119.87  3.000
 QBY  H9    C9   C8    119.89  3.000
 QBY  H9    C9   C10   120.13  3.000
 QBY  C8    C9   C10   119.97  3.000
 QBY  H8    C8   C9    119.80  3.000
 QBY  H8    C8   C7    119.70  3.000
 QBY  C9    C8   C7    120.50  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
 QBY  CONST_01  C15  C3   C2   C17     0.00   0.0  0
 QBY  CONST_02  C4   C3   C2   C17   180.00   0.0  0
 QBY  CONST_03  C15  N    C16  C17     0.00   0.0  0
 QBY  CONST_04  N    C16  C17  C2      0.00   0.0  0
 QBY  CONST_05  N    C15  C3   C2      0.00   0.0  0
 QBY  CONST_06  C14  C15  C3   C2    180.00   0.0  0
 QBY  CONST_07  C5   C4   C3   C2    180.00   0.0  0
 QBY  CONST_08  C3   C2   C17  C16     0.00   0.0  0
 QBY  CONST_09  C3   C15  N    C16     0.00   0.0  0
 QBY  CONST_10  C14  C15  N    C16   180.00   0.0  0
 QBY  CONST_11  C4   C3   C15  N     180.00   0.0  0
 QBY  CONST_12  C13  C14  C15  N     180.00   0.0  0
 QBY  CONST_13  C5   C4   C3   C15     0.00   0.0  0
 QBY  CONST_14  C5   C13  C14  C15     0.00   0.0  0
 QBY  CONST_15  C13  C14  C15  C3      0.00   0.0  0
 QBY  CONST_16  C13  C5   C4   C3      0.00   0.0  0
 QBY  CONST_17  C4   C3   C15  C14     0.00   0.0  0
 QBY  CONST_18  C4   C5   C13  C14     0.00   0.0  0
 QBY  CONST_19  C10  C11  C12  C7      0.00   0.0  0
 QBY  CONST_20  C10  C9   C8   C7      0.00   0.0  0
 QBY  CONST_21  C9   C8   C7   C12     0.00   0.0  0
 QBY  CONST_22  C9   C10  C11  C12     0.00   0.0  0
 QBY  CONST_23  C8   C7   C12  C11     0.00   0.0  0
 QBY  CONST_24  C8   C9   C10  C11     0.00   0.0  0
 QBY  CONST_25  C3   C2   C17  C18   180.00   0.0  0
 QBY  CONST_26  N    C16  C17  C18   180.00   0.0  0
 QBY  CONST_27  C16  C17  C2   S     180.00   0.0  0
 QBY  CONST_28  C15  C3   C2   S     180.00   0.0  0
 QBY  CONST_29  C4   C3   C2   S       0.00   0.0  0
 QBY  CONST_30  O    C5   C4   C3    180.00   0.0  0
 QBY  CONST_31  O    C5   C13  C14   180.00   0.0  0
 QBY  CONST_32  C11  C12  C7   C6    180.00   0.0  0
 QBY  CONST_33  C9   C8   C7   C6    180.00   0.0  0
 QBY  CONST_34  C17  C18  N1   C22     0.00   0.0  0
 QBY  CONST_35  C17  C18  N1   C19   180.00   0.0  0
 QBY  CONST_36  H16  C16  C17  C2    180.00   0.0  0
 QBY  CONST_37  H4   C4   C3   C2      0.00   0.0  0
 QBY  CONST_38  H14  C14  C15  N       0.00   0.0  0
 QBY  CONST_39  H13  C13  C14  C15   180.00   0.0  0
 QBY  CONST_40  H11  C11  C12  C7    180.00   0.0  0
 QBY  CONST_41  H9   C9   C8   C7    180.00   0.0  0
 QBY  CONST_42  H8   C8   C7   C12   180.00   0.0  0
 QBY  CONST_43  H10  C10  C11  C12   180.00   0.0  0
 QBY  CONST_44  H12  C12  C11  C10   180.00   0.0  0
 QBY  CONST_45  C22  N1   C18  O1    180.00   0.0  0
 QBY  CONST_46  C19  N1   C18  O1      0.00   0.0  0
 QBY  Var_01    O2   C21  C22  N1     54.19  30.0  1
 QBY  Var_02    O2   C20  C19  N1    -55.34  30.0  1
 QBY  Var_03    C20  C19  N1   C22    52.29  30.0  1
 QBY  Var_04    C19  N1   C22  C21   -51.65  30.0  1
 QBY  Var_05    C19  C20  O2   C21    59.60  30.0  1
 QBY  Var_06    C2   C17  C18  N1    -99.30  30.0  2
 QBY  Var_07    C3   C2   S    C1    -69.34  30.0  2
 QBY  Var_08    C7   C6   O    C5   -179.86  30.0  3
 QBY  Var_09    C12  C7   C6   O      84.43  30.0  2
 QBY  Var_10    C    C1   S    C2   -165.63  30.0  3
 QBY  Var_11    HC1  C    C1   S    -179.84  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
 QBY  plan-1  C6   0.020
 QBY  plan-1  C7   0.020
 QBY  plan-1  C12  0.020
 QBY  plan-1  C11  0.020
 QBY  plan-1  C10  0.020
 QBY  plan-1  C9   0.020
 QBY  plan-1  C8   0.020
 QBY  plan-1  H12  0.020
 QBY  plan-1  H8   0.020
 QBY  plan-1  H11  0.020
 QBY  plan-1  H10  0.020
 QBY  plan-1  H9   0.020
 QBY  plan-2  C18  0.020
 QBY  plan-2  C17  0.020
 QBY  plan-2  C2   0.020
 QBY  plan-2  S    0.020
 QBY  plan-2  C16  0.020
 QBY  plan-2  N    0.020
 QBY  plan-2  C15  0.020
 QBY  plan-2  C3   0.020
 QBY  plan-2  C14  0.020
 QBY  plan-2  C13  0.020
 QBY  plan-2  C5   0.020
 QBY  plan-2  C4   0.020
 QBY  plan-2  O    0.020
 QBY  plan-2  H16  0.020
 QBY  plan-2  H14  0.020
 QBY  plan-2  H4   0.020
 QBY  plan-2  H13  0.020
 QBY  plan-3  O1   0.020
 QBY  plan-3  C18  0.020
 QBY  plan-3  N1   0.020
 QBY  plan-3  C22  0.020
 QBY  plan-3  C19  0.020
 QBY  plan-3  C17  0.020

