# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 09:48:41 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: 2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Nc2ccccc2C(=O)[C@@H]1c3ccc(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
 JGW  JGW  2-methyl-3-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-3~{H}-quinolin-4-one  ligand  48  30  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JGW
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
 JGW  C9   C  CR6   0   0.156  -67.2401  -64.3450  30.2655
 JGW  C7   C  CR6   0   0.291  -69.5171  -63.9152  31.3002
 JGW  C6   C  CR6   0   0.441  -67.6167  -62.2516  31.6009
 JGW  C4   C  CR66  0   0.224  -69.9643  -61.8573  32.2599
 JGW  C2   C  CR16  0  -0.238  -70.6085  -59.8048  33.3480
 JGW  C1   C  CR16  0  -0.252  -69.2922  -59.3510  33.3035
 JGW  C12  C  CR6   0   0.115  -65.8121  -65.5774  28.1810
 JGW  C15  C  CH2   0  -0.564  -65.0401  -66.2302  27.0595
 JGW  C16  C  CR6   0   0.122  -64.9686  -67.7281  27.1928
 JGW  C19  C  CR6   0   0.296  -64.8667  -70.4846  27.5030
 JGW  C20  C  CR16  0  -0.282  -63.6967  -69.7524  27.5686
 JGW  C21  C  CR16  0  -0.314  -63.7577  -68.3739  27.4122
 JGW  F2   F  F     0  -0.300  -64.0423  -71.9447  29.7047
 JGW  F    F  F     0  -0.277  -64.7673  -73.7157  28.7117
 JGW  F1   F  F     0  -0.300  -66.1421  -72.1910  29.3620
 JGW  O1   O  O2    0  -0.521  -64.8048  -71.8710  27.6119
 JGW  C18  C  CR16  0  -0.284  -66.0881  -69.8731  27.2700
 JGW  C17  C  CR16  0  -0.282  -66.1289  -68.4968  27.1174
 JGW  C11  C  CR16  0  -0.264  -65.6172  -65.9608  29.5046
 JGW  C10  C  CR16  0  -0.304  -66.3216  -65.3520  30.5325
 JGW  C13  C  CR16  0  -0.315  -66.7282  -64.5624  27.9178
 JGW  C14  C  CR16  0  -0.264  -67.4302  -63.9505  28.9451
 JGW  C8   C  CR16  0  -0.604  -68.0215  -63.6964  31.3753
 JGW  C5   C  CR66  0  -0.044  -68.6395  -61.4007  32.2202
 JGW  C    C  CR16  0  -0.281  -68.3155  -60.1443  32.7306
 JGW  C23  C  CH3   0  -0.736  -69.9898  -65.2239  30.7608
 JGW  N    N  N     0  -0.444  -70.3761  -63.0822  31.7372
 JGW  C3   C  CR16  0  -0.306  -70.9437  -61.0414  32.8247
 JGW  H1   H  HCR6  0   0.268  -71.3774  -59.1854  33.7910
 JGW  H2   H  HCR6  0   0.265  -69.0357  -58.3837  33.7140
 JGW  H3   H  HCH2  0   0.273  -64.0263  -65.8224  27.0299
 JGW  H4   H  HCH2  0   0.269  -65.5024  -65.9658  26.1054
 JGW  H5   H  HCR6  0   0.277  -62.7463  -70.2448  27.7279
 JGW  H6   H  HCR6  0   0.262  -62.8434  -67.7958  27.4674
 JGW  H7   H  HCR6  0   0.277  -66.9941  -70.4606  27.1956
 JGW  H8   H  HCR6  0   0.260  -67.0825  -68.0140  26.9402
 JGW  H9   H  HCR6  0   0.249  -64.9132  -66.7493  29.7421
 JGW  H10  H  HCR6  0   0.254  -66.1586  -65.6732  31.5546
 JGW  H11  H  HCR6  0   0.252  -66.8996  -64.2485  26.8948
 JGW  H12  H  HCR6  0   0.255  -68.1435  -63.1682  28.7098
 JGW  H13  H  HCR6  0   0.357  -67.7414  -64.1901  32.3230
 JGW  H14  H  HCR6  0   0.267  -67.2905  -59.7995  32.6879
 JGW  H15  H  HCH3  0   0.261  -71.0548  -65.3462  30.9426
 JGW  H16  H  HCH3  0   0.265  -69.8069  -65.2940  29.6872
 JGW  H17  H  HCH3  0   0.260  -69.4468  -66.0514  31.2219
 JGW  H18  H  HCR6  0   0.265  -71.9675  -61.3919  32.8447
 JGW  O    O  O     0  -0.373  -66.5056  -61.8568  31.3263
 JGW  C22  C  CT    0   1.070  -64.9372  -72.4083  28.8294

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
 JGW  C15  C16  single    1.506  0.020  1.506
 JGW  C15  C12  single    1.510  0.020  1.510
 JGW  C16  C17  aromatic  1.394  0.020  1.394
 JGW  C16  C21  aromatic  1.390  0.020  1.390
 JGW  C17  C18  aromatic  1.385  0.020  1.385
 JGW  C13  C12  aromatic  1.392  0.020  1.392
 JGW  C13  C14  aromatic  1.387  0.020  1.387
 JGW  C21  C20  aromatic  1.389  0.020  1.389
 JGW  C18  C19  aromatic  1.386  0.020  1.386
 JGW  C12  C11  aromatic  1.392  0.020  1.392
 JGW  C20  C19  aromatic  1.382  0.020  1.382
 JGW  C19  O1   single    1.392  0.020  1.392
 JGW  C14  C9   aromatic  1.391  0.020  1.391
 JGW  O1   C22  single    1.337  0.020  1.337
 JGW  C11  C10  aromatic  1.387  0.020  1.387
 JGW  F1   C22  single    1.335  0.020  1.335
 JGW  C22  F    single    1.324  0.020  1.324
 JGW  C22  F2   single    1.335  0.020  1.335
 JGW  C9   C10  aromatic  1.389  0.020  1.389
 JGW  C9   C8   single    1.504  0.020  1.504
 JGW  C23  C7   single    1.492  0.020  1.492
 JGW  C8   C7   single    1.513  0.020  1.513
 JGW  C8   C6   single    1.517  0.020  1.517
 JGW  C7   N    double    1.274  0.020  1.274
 JGW  O    C6   double    1.211  0.020  1.211
 JGW  C6   C5   single    1.468  0.020  1.468
 JGW  N    C4   single    1.394  0.020  1.394
 JGW  C5   C4   aromatic  1.402  0.020  1.402
 JGW  C5   C    aromatic  1.394  0.020  1.394
 JGW  C4   C3   aromatic  1.394  0.020  1.394
 JGW  C    C1   aromatic  1.383  0.020  1.383
 JGW  C3   C2   aromatic  1.384  0.020  1.384
 JGW  C1   C2   aromatic  1.393  0.020  1.393
 JGW  C2   H1   single    0.930  0.020  1.080
 JGW  C1   H2   single    0.930  0.020  1.080
 JGW  C15  H3   single    0.970  0.020  1.090
 JGW  C15  H4   single    0.970  0.020  1.090
 JGW  C20  H5   single    0.930  0.020  1.080
 JGW  C21  H6   single    0.930  0.020  1.080
 JGW  C18  H7   single    0.930  0.020  1.080
 JGW  C17  H8   single    0.930  0.020  1.080
 JGW  C11  H9   single    0.930  0.020  1.080
 JGW  C10  H10  single    0.930  0.020  1.080
 JGW  C13  H11  single    0.930  0.020  1.080
 JGW  C14  H12  single    0.930  0.020  1.080
 JGW  C8   H13  single    0.970  0.020  1.090
 JGW  C    H14  single    0.930  0.020  1.080
 JGW  C23  H15  single    0.970  0.020  1.090
 JGW  C23  H16  single    0.970  0.020  1.090
 JGW  C23  H17  single    0.970  0.020  1.090
 JGW  C3   H18  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
 JGW  C8   C9   C14  120.46  3.000
 JGW  C8   C9   C10  120.95  3.000
 JGW  C14  C9   C10  118.59  3.000
 JGW  N    C7   C23  118.93  3.000
 JGW  N    C7   C8   123.70  3.000
 JGW  C23  C7   C8   117.25  3.000
 JGW  C5   C6   O    123.11  3.000
 JGW  C5   C6   C8   115.40  3.000
 JGW  O    C6   C8   121.44  3.000
 JGW  C3   C4   N    117.29  3.000
 JGW  C3   C4   C5   118.99  3.000
 JGW  N    C4   C5   123.70  3.000
 JGW  H1   C2   C3   119.61  3.000
 JGW  H1   C2   C1   119.87  3.000
 JGW  C3   C2   C1   120.53  3.000
 JGW  H2   C1   C    120.19  3.000
 JGW  H2   C1   C2   120.22  3.000
 JGW  C    C1   C2   119.59  3.000
 JGW  C13  C12  C11  118.21  3.000
 JGW  C11  C12  C15  121.05  3.000
 JGW  C13  C12  C15  120.74  3.000
 JGW  H4   C15  H3   106.18  3.000
 JGW  H4   C15  C16  109.77  3.000
 JGW  H3   C15  C16  109.23  3.000
 JGW  H4   C15  C12  109.12  3.000
 JGW  H3   C15  C12  109.45  3.000
 JGW  C16  C15  C12  112.87  3.000
 JGW  C17  C16  C21  118.53  3.000
 JGW  C21  C16  C15  121.18  3.000
 JGW  C17  C16  C15  120.28  3.000
 JGW  C18  C19  O1   119.46  3.000
 JGW  O1   C19  C20  119.10  3.000
 JGW  C18  C19  C20  121.37  3.000
 JGW  H5   C20  C21  120.45  3.000
 JGW  H5   C20  C19  120.63  3.000
 JGW  C21  C20  C19  118.91  3.000
 JGW  H6   C21  C20  119.15  3.000
 JGW  H6   C21  C16  119.70  3.000
 JGW  C20  C21  C16  121.15  3.000
 JGW  C22  O1   C19  117.84  3.000
 JGW  H7   C18  C17  120.47  3.000
 JGW  H7   C18  C19  120.66  3.000
 JGW  C17  C18  C19  118.87  3.000
 JGW  H8   C17  C18  119.12  3.000
 JGW  H8   C17  C16  119.72  3.000
 JGW  C18  C17  C16  121.16  3.000
 JGW  H9   C11  C10  119.14  3.000
 JGW  H9   C11  C12  120.00  3.000
 JGW  C10  C11  C12  120.85  3.000
 JGW  H10  C10  C11  119.51  3.000
 JGW  H10  C10  C9   119.71  3.000
 JGW  C11  C10  C9   120.77  3.000
 JGW  H11  C13  C14  119.44  3.000
 JGW  H11  C13  C12  119.58  3.000
 JGW  C14  C13  C12  120.98  3.000
 JGW  H12  C14  C13  119.38  3.000
 JGW  H12  C14  C9   120.02  3.000
 JGW  C13  C14  C9   120.59  3.000
 JGW  H13  C8   C6   103.32  3.000
 JGW  H13  C8   C7   103.21  3.000
 JGW  C6   C8   C7   114.13  3.000
 JGW  H13  C8   C9   107.97  3.000
 JGW  C6   C8   C9   112.44  3.000
 JGW  C7   C8   C9   114.48  3.000
 JGW  C    C5   C4   120.19  3.000
 JGW  C    C5   C6   120.99  3.000
 JGW  C4   C5   C6   118.80  3.000
 JGW  H14  C    C5   119.52  3.000
 JGW  H14  C    C1   120.17  3.000
 JGW  C5   C    C1   120.30  3.000
 JGW  H17  C23  H16  106.46  3.000
 JGW  H17  C23  H15  109.35  3.000
 JGW  H16  C23  H15  108.75  3.000
 JGW  H17  C23  C7   110.76  3.000
 JGW  H16  C23  C7   111.03  3.000
 JGW  H15  C23  C7   110.39  3.000
 JGW  C4   N    C7   120.26  3.000
 JGW  H18  C3   C2   120.76  3.000
 JGW  H18  C3   C4   118.85  3.000
 JGW  C2   C3   C4   120.39  3.000
 JGW  O1   C22  F1   112.78  3.000
 JGW  F1   C22  F    108.18  3.000
 JGW  O1   C22  F    107.65  3.000
 JGW  F    C22  F2   108.38  3.000
 JGW  F1   C22  F2   106.67  3.000
 JGW  O1   C22  F2   113.02  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
 JGW  CONST_01  C12  C13  C14  C9      0.00   0.0  0
 JGW  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 JGW  CONST_03  C1   C    C5   C4      0.00   0.0  0
 JGW  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 JGW  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 JGW  CONST_06  C5   C    C1   C2      0.00   0.0  0
 JGW  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 JGW  CONST_08  C19  C20  C21  C16     0.00   0.0  0
 JGW  CONST_09  C17  C16  C21  C20     0.00   0.0  0
 JGW  CONST_10  C17  C18  C19  C20     0.00   0.0  0
 JGW  CONST_11  C18  C17  C16  C21     0.00   0.0  0
 JGW  CONST_12  C18  C19  C20  C21     0.00   0.0  0
 JGW  CONST_13  C14  C13  C12  C11     0.00   0.0  0
 JGW  CONST_14  C14  C9   C10  C11     0.00   0.0  0
 JGW  CONST_15  C13  C12  C11  C10     0.00   0.0  0
 JGW  CONST_16  C13  C14  C9   C10     0.00   0.0  0
 JGW  CONST_17  C3   C4   C5   C       0.00   0.0  0
 JGW  CONST_18  C3   C2   C1   C       0.00   0.0  0
 JGW  CONST_19  C8   C9   C10  C11   180.00   0.0  0
 JGW  CONST_20  C8   C9   C14  C13   180.00   0.0  0
 JGW  CONST_21  C18  C17  C16  C15   180.00   0.0  0
 JGW  CONST_22  C20  C21  C16  C15   180.00   0.0  0
 JGW  CONST_23  C14  C13  C12  C15   180.00   0.0  0
 JGW  CONST_24  C10  C11  C12  C15   180.00   0.0  0
 JGW  CONST_25  O1   C19  C20  C21   180.00   0.0  0
 JGW  CONST_26  C17  C18  C19  O1    180.00   0.0  0
 JGW  CONST_27  H11  C13  C14  C9    180.00   0.0  0
 JGW  CONST_28  H9   C11  C10  C9    180.00   0.0  0
 JGW  CONST_29  H14  C    C5   C6      0.00   0.0  0
 JGW  CONST_30  H1   C2   C3   C4    180.00   0.0  0
 JGW  CONST_31  H18  C3   C2   C1    180.00   0.0  0
 JGW  CONST_32  H12  C14  C13  C12   180.00   0.0  0
 JGW  CONST_33  H10  C10  C11  C12   180.00   0.0  0
 JGW  CONST_34  H7   C18  C17  C16   180.00   0.0  0
 JGW  CONST_35  H5   C20  C21  C16   180.00   0.0  0
 JGW  CONST_36  H8   C17  C18  C19   180.00   0.0  0
 JGW  CONST_37  H6   C21  C20  C19   180.00   0.0  0
 JGW  CONST_38  H2   C1   C    C5    180.00   0.0  0
 JGW  Var_01    C5   C4   N    C7      6.74  30.0  1
 JGW  Var_02    C8   C7   N    C4      3.47  30.0  1
 JGW  Var_03    C8   C6   C5   C4    -14.98  30.0  1
 JGW  Var_04    C17  C16  C15  C12    64.46  30.0  2
 JGW  Var_05    C13  C12  C15  C16  -136.52  30.0  2
 JGW  Var_06    C18  C19  O1   C22   -91.00  30.0  3
 JGW  Var_07    H15  C23  C7   C8    168.43  30.0  3
 JGW  Var_08    F1   C22  O1   C19    64.44  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JGW  chir_01  C8  C9  C7  C6  positiv

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
 JGW  plan-1  C15  0.020
 JGW  plan-1  C16  0.020
 JGW  plan-1  C19  0.020
 JGW  plan-1  C20  0.020
 JGW  plan-1  C21  0.020
 JGW  plan-1  O1   0.020
 JGW  plan-1  C18  0.020
 JGW  plan-1  C17  0.020
 JGW  plan-1  H5   0.020
 JGW  plan-1  H6   0.020
 JGW  plan-1  H7   0.020
 JGW  plan-1  H8   0.020
 JGW  plan-2  C9   0.020
 JGW  plan-2  C12  0.020
 JGW  plan-2  C15  0.020
 JGW  plan-2  C11  0.020
 JGW  plan-2  C10  0.020
 JGW  plan-2  C13  0.020
 JGW  plan-2  C14  0.020
 JGW  plan-2  C8   0.020
 JGW  plan-2  H9   0.020
 JGW  plan-2  H10  0.020
 JGW  plan-2  H11  0.020
 JGW  plan-2  H12  0.020
 JGW  plan-3  C6   0.020
 JGW  plan-3  C4   0.020
 JGW  plan-3  C2   0.020
 JGW  plan-3  C1   0.020
 JGW  plan-3  C5   0.020
 JGW  plan-3  C    0.020
 JGW  plan-3  N    0.020
 JGW  plan-3  C3   0.020
 JGW  plan-3  H1   0.020
 JGW  plan-3  H2   0.020
 JGW  plan-3  H14  0.020
 JGW  plan-3  H18  0.020
 JGW  plan-4  C6   0.020
 JGW  plan-4  C8   0.020
 JGW  plan-4  C5   0.020
 JGW  plan-4  O    0.020

