# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 03:23:48 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(Nc2cccc(F)c2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
#
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
 4W0  4W0  5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one  ligand  48  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4W0
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
 4W0  C1   C  CR16  0  -0.238  -5.7092  -3.1033   1.1731
 4W0  C2   C  CR16  0  -0.344  -4.5159  -2.4263   1.2131
 4W0  C3   C  CR66  0   0.415  -4.4069  -1.1882   0.5639
 4W0  C4   C  CR66  0  -0.337  -5.4879  -0.6243  -0.1348
 4W0  C5   C  CR6   0   0.537  -6.6823  -1.3646  -0.1341
 4W0  C6   C  CR16  0  -0.432  -6.8124  -2.5748   0.4971
 4W0  O1   O  O2    0  -0.517   5.9200  -1.6469   0.3027
 4W0  C7   C  CR6   0   0.449  -5.3289   0.6677  -0.8166
 4W0  C8   C  CR6   0  -0.190  -4.0348   1.3116  -0.6762
 4W0  C9   C  CR6   0   0.339  -3.0273   0.6881   0.0012
 4W0  C10  C  CR6   0  -0.017  -1.6655   1.2365   0.1646
 4W0  C11  C  CR16  0  -0.272  -1.1142   1.3809   1.4357
 4W0  C12  C  CR16  0  -0.300   0.1683   1.8848   1.5894
 4W0  C13  C  CR6   0   0.161   0.9332   2.2432   0.4841
 4W0  C14  C  CR16  0  -0.293   0.3804   2.0871  -0.7845
 4W0  C15  C  CR16  0  -0.250  -0.9028   1.5916  -0.9457
 4W0  O2   O  O     0  -0.457  -6.2334   1.1925  -1.4644
 4W0  N    N  NR16  0  -0.756  -3.2250  -0.5143   0.5995
 4W0  C16  C  CH2   0  -0.628   2.3446   2.7461   0.6538
 4W0  C17  C  CR6   0   0.162   3.3362   1.6147   0.5476
 4W0  C18  C  CR16  0  -0.303   3.6908   0.8742   1.6712
 4W0  C19  C  CR16  0  -0.292   4.5702  -0.1930   1.5762
 4W0  C20  C  CR6   0   0.309   5.0918  -0.5315   0.3396
 4W0  C21  C  CR16  0  -0.295   4.7518   0.1796  -0.7993
 4W0  C22  C  CR16  0  -0.307   3.8808   1.2539  -0.6803
 4W0  C23  C  CH3   0  -0.732  -3.8909   2.6706  -1.2892
 4W0  F1   F  F     0  -0.293  -7.7520  -0.8817  -0.7689
 4W0  C24  C  CT    0   1.073   7.1489  -1.5553  -0.2158
 4W0  F2   F  F     0  -0.299   7.7777  -0.4360   0.1386
 4W0  F3   F  F     0  -0.278   7.8501  -2.5918   0.2196
 4W0  F4   F  F     0  -0.301   7.1528  -1.6004  -1.5522
 4W0  H1   H  HCR6  0   0.279  -5.8021  -4.0578   1.6730
 4W0  H2   H  HCR6  0   0.282  -3.6636  -2.8350   1.7403
 4W0  H3   H  HCR6  0   0.282  -7.7557  -3.1033   0.4707
 4W0  H5   H  HCR6  0   0.268  -1.6929   1.1232   2.3145
 4W0  H6   H  HCR6  0   0.256   0.5731   2.0072   2.5867
 4W0  H7   H  HCR6  0   0.254   0.9560   2.3555  -1.6620
 4W0  H8   H  HCR6  0   0.265  -1.3079   1.4699  -1.9421
 4W0  H9   H  HCH2  0   0.279   2.5622   3.5014  -0.1034
 4W0  H10  H  HCH2  0   0.278   2.4439   3.2315   1.6263
 4W0  H11  H  HCR6  0   0.260   3.2829   1.1346   2.6404
 4W0  H12  H  HCR6  0   0.280   4.8467  -0.7594   2.4560
 4W0  H13  H  HCR6  0   0.283   5.1374  -0.0853  -1.7741
 4W0  H14  H  HCR6  0   0.261   3.6248   1.8155  -1.5707
 4W0  H15  H  HCH3  0   0.242  -3.7924   2.6184  -2.3756
 4W0  H16  H  HCH3  0   0.246  -4.7737   3.2757  -1.0832
 4W0  H17  H  HCH3  0   0.244  -3.0239   3.2036  -0.9056
 4W0  H4   H  HNR6  0   0.426  -2.4405  -0.9590   1.0524

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
 4W0  F4   C24  single    1.337  0.020  1.337
 4W0  F3   C24  single    1.325  0.020  1.325
 4W0  C24  F2   single    1.332  0.020  1.332
 4W0  C24  O1   single    1.337  0.020  1.337
 4W0  O1   C20  single    1.390  0.020  1.390
 4W0  C19  C20  aromatic  1.384  0.020  1.384
 4W0  C19  C18  aromatic  1.386  0.020  1.386
 4W0  C20  C21  aromatic  1.385  0.020  1.385
 4W0  C18  C17  aromatic  1.392  0.020  1.392
 4W0  C21  C22  aromatic  1.388  0.020  1.388
 4W0  C17  C22  aromatic  1.391  0.020  1.391
 4W0  C17  C16  single    1.508  0.020  1.508
 4W0  C14  C15  aromatic  1.385  0.020  1.385
 4W0  C14  C13  aromatic  1.393  0.020  1.393
 4W0  C15  C10  aromatic  1.393  0.020  1.393
 4W0  C23  C8   single    1.498  0.020  1.498
 4W0  C16  C13  single    1.508  0.020  1.508
 4W0  C13  C12  aromatic  1.391  0.020  1.391
 4W0  C8   C9   double    1.365  0.020  1.365
 4W0  C8   C7   single    1.452  0.020  1.452
 4W0  C10  C9   single    1.477  0.020  1.477
 4W0  C10  C11  aromatic  1.393  0.020  1.393
 4W0  O2   C7   double    1.230  0.020  1.230
 4W0  C9   N    single    1.358  0.020  1.358
 4W0  C7   C4   single    1.469  0.020  1.469
 4W0  C12  C11  aromatic  1.387  0.020  1.387
 4W0  N    C3   single    1.361  0.020  1.361
 4W0  C4   C3   aromatic  1.405  0.020  1.405
 4W0  C4   C5   aromatic  1.405  0.020  1.405
 4W0  F1   C5   single    1.334  0.020  1.334
 4W0  C3   C2   aromatic  1.402  0.020  1.402
 4W0  C5   C6   aromatic  1.371  0.020  1.371
 4W0  C2   C1   aromatic  1.373  0.020  1.373
 4W0  C6   C1   aromatic  1.398  0.020  1.398
 4W0  C1   H1   single    0.930  0.020  1.080
 4W0  C2   H2   single    0.930  0.020  1.080
 4W0  C6   H3   single    0.930  0.020  1.080
 4W0  C11  H5   single    0.930  0.020  1.080
 4W0  C12  H6   single    0.930  0.020  1.080
 4W0  C14  H7   single    0.930  0.020  1.080
 4W0  C15  H8   single    0.930  0.020  1.080
 4W0  C16  H9   single    0.970  0.020  1.090
 4W0  C16  H10  single    0.970  0.020  1.090
 4W0  C18  H11  single    0.930  0.020  1.080
 4W0  C19  H12  single    0.930  0.020  1.080
 4W0  C21  H13  single    0.930  0.020  1.080
 4W0  C22  H14  single    0.930  0.020  1.080
 4W0  C23  H15  single    0.970  0.020  1.090
 4W0  C23  H16  single    0.970  0.020  1.090
 4W0  C23  H17  single    0.970  0.020  1.090
 4W0  N    H4   single    0.860  0.020  1.020

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
 4W0  H1   C1   C6   119.31  3.000
 4W0  H1   C1   C2   119.77  3.000
 4W0  C6   C1   C2   120.92  3.000
 4W0  H2   C2   C3   119.85  3.000
 4W0  H2   C2   C1   120.84  3.000
 4W0  C3   C2   C1   119.32  3.000
 4W0  N    C3   C4   118.84  3.000
 4W0  C4   C3   C2   121.65  3.000
 4W0  N    C3   C2   119.51  3.000
 4W0  C7   C4   C5   123.74  3.000
 4W0  C5   C4   C3   116.24  3.000
 4W0  C7   C4   C3   120.02  3.000
 4W0  F1   C5   C6   117.54  3.000
 4W0  C6   C5   C4   123.08  3.000
 4W0  F1   C5   C4   119.38  3.000
 4W0  H3   C6   C5   120.19  3.000
 4W0  H3   C6   C1   121.02  3.000
 4W0  C5   C6   C1   118.79  3.000
 4W0  C24  O1   C20  120.21  3.000
 4W0  O2   C7   C8   121.13  3.000
 4W0  O2   C7   C4   122.67  3.000
 4W0  C8   C7   C4   116.20  3.000
 4W0  C23  C8   C9   123.14  3.000
 4W0  C9   C8   C7   120.21  3.000
 4W0  C23  C8   C7   116.64  3.000
 4W0  N    C9   C10  114.48  3.000
 4W0  N    C9   C8   121.06  3.000
 4W0  C10  C9   C8   124.46  3.000
 4W0  C15  C10  C11  118.96  3.000
 4W0  C11  C10  C9   120.28  3.000
 4W0  C15  C10  C9   120.75  3.000
 4W0  H5   C11  C12  119.38  3.000
 4W0  H5   C11  C10  120.28  3.000
 4W0  C12  C11  C10  120.32  3.000
 4W0  H6   C12  C13  119.80  3.000
 4W0  H6   C12  C11  119.26  3.000
 4W0  C13  C12  C11  120.94  3.000
 4W0  C16  C13  C14  120.76  3.000
 4W0  C16  C13  C12  120.74  3.000
 4W0  C14  C13  C12  118.47  3.000
 4W0  H7   C14  C15  119.13  3.000
 4W0  H7   C14  C13  119.95  3.000
 4W0  C15  C14  C13  120.93  3.000
 4W0  H8   C15  C14  119.61  3.000
 4W0  H8   C15  C10  120.01  3.000
 4W0  C14  C15  C10  120.38  3.000
 4W0  H4   N    C9   118.35  3.000
 4W0  H4   N    C3   117.95  3.000
 4W0  C9   N    C3   123.61  3.000
 4W0  H10  C16  H9   106.99  3.000
 4W0  H10  C16  C17  109.67  3.000
 4W0  H9   C16  C17  109.83  3.000
 4W0  H10  C16  C13  109.50  3.000
 4W0  H9   C16  C13  109.84  3.000
 4W0  C17  C16  C13  110.94  3.000
 4W0  C22  C17  C18  118.36  3.000
 4W0  C22  C17  C16  120.95  3.000
 4W0  C18  C17  C16  120.65  3.000
 4W0  H11  C18  C19  119.03  3.000
 4W0  H11  C18  C17  119.90  3.000
 4W0  C19  C18  C17  121.06  3.000
 4W0  H12  C19  C20  120.13  3.000
 4W0  H12  C19  C18  120.62  3.000
 4W0  C20  C19  C18  119.25  3.000
 4W0  C21  C20  C19  121.10  3.000
 4W0  C21  C20  O1   122.45  3.000
 4W0  C19  C20  O1   116.40  3.000
 4W0  H13  C21  C22  119.39  3.000
 4W0  H13  C21  C20  121.87  3.000
 4W0  C22  C21  C20  118.74  3.000
 4W0  H14  C22  C21  118.62  3.000
 4W0  H14  C22  C17  119.90  3.000
 4W0  C21  C22  C17  121.48  3.000
 4W0  H17  C23  H16  107.88  3.000
 4W0  H17  C23  H15  107.60  3.000
 4W0  H16  C23  H15  106.72  3.000
 4W0  H17  C23  C8   112.14  3.000
 4W0  H16  C23  C8   110.40  3.000
 4W0  H15  C23  C8   111.87  3.000
 4W0  F4   C24  F3   107.49  3.000
 4W0  F3   C24  F2   108.67  3.000
 4W0  F4   C24  F2   107.03  3.000
 4W0  F2   C24  O1   112.85  3.000
 4W0  F3   C24  O1   107.79  3.000
 4W0  F4   C24  O1   112.82  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
 4W0  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 4W0  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 4W0  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 4W0  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 4W0  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 4W0  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 4W0  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 4W0  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 4W0  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 4W0  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 4W0  CONST_11  C15  C14  C13  C12    0.00   0.0  0
 4W0  CONST_12  C15  C10  C11  C12    0.00   0.0  0
 4W0  CONST_13  C20  C19  C18  C17    0.00   0.0  0
 4W0  CONST_14  C20  C21  C22  C17    0.00   0.0  0
 4W0  CONST_15  C21  C20  C19  C18    0.00   0.0  0
 4W0  CONST_16  C21  C22  C17  C18    0.00   0.0  0
 4W0  CONST_17  C22  C21  C20  C19    0.00   0.0  0
 4W0  CONST_18  C22  C17  C18  C19    0.00   0.0  0
 4W0  CONST_19  C14  C15  C10  C9   180.00   0.0  0
 4W0  CONST_20  C12  C11  C10  C9   180.00   0.0  0
 4W0  CONST_21  F1   C5   C6   C1   180.00   0.0  0
 4W0  CONST_22  F1   C5   C4   C3   180.00   0.0  0
 4W0  CONST_23  C18  C19  C20  O1   180.00   0.0  0
 4W0  CONST_24  C22  C21  C20  O1   180.00   0.0  0
 4W0  CONST_25  F1   C5   C4   C7     0.00   0.0  0
 4W0  CONST_26  C16  C13  C12  C11  180.00   0.0  0
 4W0  CONST_27  C16  C13  C14  C15  180.00   0.0  0
 4W0  CONST_28  C19  C18  C17  C16  180.00   0.0  0
 4W0  CONST_29  C21  C22  C17  C16  180.00   0.0  0
 4W0  CONST_30  H3   C6   C1   C2   180.00   0.0  0
 4W0  CONST_31  H1   C1   C2   C3   180.00   0.0  0
 4W0  CONST_32  H2   C2   C3   C4   180.00   0.0  0
 4W0  CONST_33  H8   C15  C10  C9     0.00   0.0  0
 4W0  CONST_34  H5   C11  C10  C9     0.00   0.0  0
 4W0  CONST_35  H7   C14  C15  C10  180.00   0.0  0
 4W0  CONST_36  H6   C12  C11  C10  180.00   0.0  0
 4W0  CONST_37  H12  C19  C18  C17  180.00   0.0  0
 4W0  CONST_38  H13  C21  C22  C17  180.00   0.0  0
 4W0  CONST_39  H14  C22  C17  C18  180.00   0.0  0
 4W0  CONST_40  H11  C18  C19  C20  180.00   0.0  0
 4W0  Var_01    C15  C10  C9   C8   -55.91  30.0  3
 4W0  Var_02    C17  C16  C13  C12   92.97  30.0  2
 4W0  Var_03    C18  C17  C16  C13  -87.84  30.0  2
 4W0  Var_04    H15  C23  C8   C7   -75.77  30.0  3
 4W0  Var_05    F4   C24  O1   C20  -79.89  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
 4W0  plan-1  C9   0.020
 4W0  plan-1  C10  0.020
 4W0  plan-1  C11  0.020
 4W0  plan-1  C12  0.020
 4W0  plan-1  C13  0.020
 4W0  plan-1  C14  0.020
 4W0  plan-1  C15  0.020
 4W0  plan-1  C16  0.020
 4W0  plan-1  H5   0.020
 4W0  plan-1  H6   0.020
 4W0  plan-1  H7   0.020
 4W0  plan-1  H8   0.020
 4W0  plan-2  O1   0.020
 4W0  plan-2  C16  0.020
 4W0  plan-2  C17  0.020
 4W0  plan-2  C18  0.020
 4W0  plan-2  C19  0.020
 4W0  plan-2  C20  0.020
 4W0  plan-2  C21  0.020
 4W0  plan-2  C22  0.020
 4W0  plan-2  H11  0.020
 4W0  plan-2  H12  0.020
 4W0  plan-2  H13  0.020
 4W0  plan-2  H14  0.020
 4W0  plan-3  C1   0.020
 4W0  plan-3  C2   0.020
 4W0  plan-3  C3   0.020
 4W0  plan-3  C4   0.020
 4W0  plan-3  C5   0.020
 4W0  plan-3  C6   0.020
 4W0  plan-3  C7   0.020
 4W0  plan-3  C8   0.020
 4W0  plan-3  C9   0.020
 4W0  plan-3  C10  0.020
 4W0  plan-3  O2   0.020
 4W0  plan-3  N    0.020
 4W0  plan-3  C23  0.020
 4W0  plan-3  F1   0.020
 4W0  plan-3  H1   0.020
 4W0  plan-3  H2   0.020
 4W0  plan-3  H3   0.020
 4W0  plan-3  H4   0.020

