# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 21:44:44 2022
#   Inital geometry file: a 115 line input string
#   Ligand name: 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)C(F)(F)F)c2cc1OC
#
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
 S3Q  S3Q  6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine  ligand  48  28  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S3Q
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
 S3Q  N1   N  NH1   0  -0.661  -52.9713   1.4372  -42.5450
 S3Q  C4   C  CR16  0  -0.223  -57.0735  -0.0410  -43.0091
 S3Q  C5   C  CR16  0  -0.308  -55.8433   0.1790  -42.4100
 S3Q  C6   C  CR6   0   0.184  -55.3828   1.4739  -42.1865
 S3Q  C7   C  CR16  0  -0.342  -56.1731   2.5438  -42.5888
 S3Q  C8   C  CR6   0  -0.178  -57.3991   2.3242  -43.2086
 S3Q  C10  C  CR16  0  -0.473  -50.6139   2.5866  -46.6188
 S3Q  C13  C  CR16  0  -0.470  -51.1692   0.6158  -44.7218
 S3Q  C15  C  CR66  0  -0.003  -51.7459   1.8982  -44.5856
 S3Q  C21  C  CH3   0  -0.441  -50.0224  -1.9183  -45.1170
 S3Q  C24  C  CH3   0  -0.440  -48.9475   1.8869  -48.7587
 S3Q  C11  C  CR6   0   0.333  -50.0604   1.3391  -46.7485
 S3Q  C12  C  CR6   0   0.339  -50.3462   0.3280  -45.7779
 S3Q  C14  C  CR66  0   0.237  -51.4671   2.8908  -45.5365
 S3Q  C16  C  CR6   0   0.531  -52.6336   2.2901  -43.5305
 S3Q  C18  C  CR6   0   0.328  -52.7813   4.3843  -44.4491
 S3Q  C2   C  CH3   0  -0.662  -53.7678   0.9166  -40.3083
 S3Q  C25  C  CT    0   1.052  -58.2424   3.4837  -43.6391
 S3Q  C3   C  CH1   0  -0.190  -54.0163   1.7227  -41.5746
 S3Q  C9   C  CR16  0  -0.290  -57.8575   1.0290  -43.4129
 S3Q  F26  F  F     0  -0.307  -57.5082   4.5650  -43.9302
 S3Q  F27  F  F     0  -0.309  -58.9699   3.1997  -44.7268
 S3Q  F28  F  F     0  -0.315  -59.1142   3.8568  -42.6892
 S3Q  N17  N  N     0  -0.492  -53.1303   3.5114  -43.4894
 S3Q  N19  N  N     0  -0.483  -51.9903   4.1431  -45.4603
 S3Q  O23  O  O2    0  -0.451  -49.2456   0.9558  -47.7356
 S3Q  H29  H  HNH1  0   0.408  -52.7006   0.4705  -42.6296
 S3Q  H34  H  HCR6  0   0.265  -57.4232  -1.0519  -43.1705
 S3Q  H35  H  HCR6  0   0.262  -55.2404  -0.6726  -42.1184
 S3Q  H36  H  HCR6  0   0.265  -55.8101   3.5498  -42.4239
 S3Q  H38  H  HCR6  0   0.281  -50.4177   3.3717  -47.3366
 S3Q  H39  H  HCR6  0   0.280  -51.3766  -0.1531  -43.9901
 S3Q  H40  H  HCH3  0   0.263  -49.4790  -2.7807  -45.4947
 S3Q  H41  H  HCH3  0   0.230  -49.6757  -1.6985  -44.1037
 S3Q  H42  H  HCH3  0   0.230  -51.0882  -2.1602  -45.0802
 S3Q  H43  H  HCH3  0   0.241  -53.0696   6.3955  -45.1389
 S3Q  H44  H  HCH3  0   0.246  -54.4667   5.6931  -44.3047
 S3Q  H45  H  HCH3  0   0.248  -53.0722   6.2121  -43.3779
 S3Q  H46  H  HCH3  0   0.264  -48.3000   1.3723  -49.4637
 S3Q  H47  H  HCH3  0   0.233  -49.8493   2.2169  -49.2806
 S3Q  H48  H  HCH3  0   0.233  -48.4232   2.7634  -48.3699
 S3Q  H31  H  HCH3  0   0.246  -54.5406   1.1267  -39.5703
 S3Q  H32  H  HCH3  0   0.234  -53.7659  -0.1585  -40.4943
 S3Q  H30  H  HCH3  0   0.248  -52.8033   1.1834  -39.8769
 S3Q  H33  H  HCH1  0   0.272  -53.9437   2.7805  -41.3241
 S3Q  H37  H  HCR6  0   0.271  -58.8113   0.8403  -43.8874
 S3Q  O20  O  O2    0  -0.458  -49.7555  -0.8546  -46.0075
 S3Q  C22  C  CH3   0  -0.729  -53.3771   5.7514  -44.3190

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
 S3Q  C24  O23  single    1.415  0.020  1.415
 S3Q  O23  C11  single    1.336  0.020  1.336
 S3Q  C11  C10  aromatic  1.371  0.020  1.371
 S3Q  C11  C12  aromatic  1.430  0.020  1.430
 S3Q  C10  C14  aromatic  1.411  0.020  1.411
 S3Q  O20  C12  single    1.342  0.020  1.342
 S3Q  O20  C21  single    1.413  0.020  1.413
 S3Q  C12  C13  aromatic  1.369  0.020  1.369
 S3Q  C14  N19  aromatic  1.359  0.020  1.359
 S3Q  C14  C15  aromatic  1.403  0.020  1.403
 S3Q  N19  C18  aromatic  1.306  0.020  1.306
 S3Q  C13  C15  aromatic  1.413  0.020  1.413
 S3Q  C15  C16  aromatic  1.434  0.020  1.434
 S3Q  C18  C22  single    1.497  0.020  1.497
 S3Q  C18  N17  aromatic  1.343  0.020  1.343
 S3Q  F27  C25  single    1.339  0.020  1.339
 S3Q  F26  C25  single    1.339  0.020  1.339
 S3Q  C16  N17  aromatic  1.319  0.020  1.319
 S3Q  C16  N1   single    1.346  0.020  1.346
 S3Q  C25  C8   single    1.497  0.020  1.497
 S3Q  C25  F28  single    1.342  0.020  1.342
 S3Q  C9   C8   aromatic  1.389  0.020  1.389
 S3Q  C9   C4   aromatic  1.387  0.020  1.387
 S3Q  C8   C7   aromatic  1.391  0.020  1.391
 S3Q  C4   C5   aromatic  1.386  0.020  1.386
 S3Q  N1   C3   single    1.454  0.020  1.454
 S3Q  C7   C6   aromatic  1.390  0.020  1.390
 S3Q  C5   C6   aromatic  1.392  0.020  1.392
 S3Q  C6   C3   single    1.518  0.020  1.518
 S3Q  C3   C2   single    1.521  0.020  1.521
 S3Q  N1   H29  single    0.860  0.020  1.020
 S3Q  C4   H34  single    0.930  0.020  1.080
 S3Q  C5   H35  single    0.930  0.020  1.080
 S3Q  C7   H36  single    0.930  0.020  1.080
 S3Q  C10  H38  single    0.930  0.020  1.080
 S3Q  C13  H39  single    0.930  0.020  1.080
 S3Q  C21  H40  single    0.970  0.020  1.090
 S3Q  C21  H41  single    0.970  0.020  1.090
 S3Q  C21  H42  single    0.970  0.020  1.090
 S3Q  C22  H43  single    0.970  0.020  1.090
 S3Q  C22  H44  single    0.970  0.020  1.090
 S3Q  C22  H45  single    0.970  0.020  1.090
 S3Q  C24  H46  single    0.970  0.020  1.090
 S3Q  C24  H47  single    0.970  0.020  1.090
 S3Q  C24  H48  single    0.970  0.020  1.090
 S3Q  C2   H31  single    0.970  0.020  1.090
 S3Q  C2   H32  single    0.970  0.020  1.090
 S3Q  C2   H30  single    0.970  0.020  1.090
 S3Q  C3   H33  single    0.970  0.020  1.090
 S3Q  C9   H37  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
 S3Q  H29  N1   C3   115.95  3.000
 S3Q  H29  N1   C16  118.61  3.000
 S3Q  C3   N1   C16  122.97  3.000
 S3Q  H34  C4   C9   119.66  3.000
 S3Q  H34  C4   C5   119.98  3.000
 S3Q  C9   C4   C5   120.36  3.000
 S3Q  H35  C5   C6   120.25  3.000
 S3Q  H35  C5   C4   119.05  3.000
 S3Q  C6   C5   C4   120.70  3.000
 S3Q  C3   C6   C7   120.17  3.000
 S3Q  C3   C6   C5   120.99  3.000
 S3Q  C7   C6   C5   118.78  3.000
 S3Q  H36  C7   C8   120.68  3.000
 S3Q  H36  C7   C6   118.74  3.000
 S3Q  C8   C7   C6   120.57  3.000
 S3Q  C9   C8   C25  119.61  3.000
 S3Q  C9   C8   C7   120.23  3.000
 S3Q  C25  C8   C7   120.15  3.000
 S3Q  H38  C10  C14  117.53  3.000
 S3Q  H38  C10  C11  121.63  3.000
 S3Q  C14  C10  C11  120.84  3.000
 S3Q  H39  C13  C12  119.18  3.000
 S3Q  H39  C13  C15  120.12  3.000
 S3Q  C12  C13  C15  120.69  3.000
 S3Q  C16  C15  C14  115.38  3.000
 S3Q  C16  C15  C13  124.88  3.000
 S3Q  C14  C15  C13  119.73  3.000
 S3Q  H42  C21  H41  108.81  3.000
 S3Q  H42  C21  H40  108.87  3.000
 S3Q  H41  C21  H40  108.85  3.000
 S3Q  H42  C21  O20  111.83  3.000
 S3Q  H41  C21  O20  111.90  3.000
 S3Q  H40  C21  O20  106.49  3.000
 S3Q  H48  C24  H47  108.89  3.000
 S3Q  H48  C24  H46  108.95  3.000
 S3Q  H47  C24  H46  108.95  3.000
 S3Q  H48  C24  O23  111.81  3.000
 S3Q  H47  C24  O23  111.72  3.000
 S3Q  H46  C24  O23  106.44  3.000
 S3Q  O23  C11  C12  114.86  3.000
 S3Q  C12  C11  C10  119.89  3.000
 S3Q  O23  C11  C10  125.25  3.000
 S3Q  O20  C12  C11  114.77  3.000
 S3Q  O20  C12  C13  125.57  3.000
 S3Q  C11  C12  C13  119.66  3.000
 S3Q  N19  C14  C15  122.51  3.000
 S3Q  C15  C14  C10  119.18  3.000
 S3Q  N19  C14  C10  118.31  3.000
 S3Q  N17  C16  C15  120.61  3.000
 S3Q  N17  C16  N1   117.99  3.000
 S3Q  C15  C16  N1   121.39  3.000
 S3Q  N19  C18  N17  126.18  3.000
 S3Q  N17  C18  C22  115.33  3.000
 S3Q  N19  C18  C22  118.49  3.000
 S3Q  H30  C2   H32  107.89  3.000
 S3Q  H30  C2   H31  108.22  3.000
 S3Q  H32  C2   H31  107.87  3.000
 S3Q  H30  C2   C3   110.14  3.000
 S3Q  H32  C2   C3   112.36  3.000
 S3Q  H31  C2   C3   110.24  3.000
 S3Q  F28  C25  F27  106.32  3.000
 S3Q  F28  C25  F26  106.59  3.000
 S3Q  F27  C25  F26  107.01  3.000
 S3Q  F28  C25  C8   112.19  3.000
 S3Q  F26  C25  C8   112.28  3.000
 S3Q  F27  C25  C8   112.05  3.000
 S3Q  H33  C3   C2   108.19  3.000
 S3Q  H33  C3   C6   108.17  3.000
 S3Q  C2   C3   C6   113.31  3.000
 S3Q  H33  C3   N1   107.23  3.000
 S3Q  C2   C3   N1   109.51  3.000
 S3Q  C6   C3   N1   110.23  3.000
 S3Q  H37  C9   C8   121.20  3.000
 S3Q  H37  C9   C4   119.45  3.000
 S3Q  C8   C9   C4   119.35  3.000
 S3Q  C18  N17  C16  118.79  3.000
 S3Q  C18  N19  C14  116.53  3.000
 S3Q  C11  O23  C24  118.29  3.000
 S3Q  C12  O20  C21  118.20  3.000
 S3Q  H45  C22  H44  106.87  3.000
 S3Q  H45  C22  H43  108.74  3.000
 S3Q  H44  C22  H43  108.91  3.000
 S3Q  H45  C22  C18  110.44  3.000
 S3Q  H44  C22  C18  110.47  3.000
 S3Q  H43  C22  C18  111.28  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
 S3Q  CONST_01  C7   C8   C9   C4      0.00   0.0  0
 S3Q  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 S3Q  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 S3Q  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 S3Q  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 S3Q  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 S3Q  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 S3Q  CONST_08  C18  N19  C14  C10   180.00   0.0  0
 S3Q  CONST_09  C13  C15  C14  C10     0.00   0.0  0
 S3Q  CONST_10  C16  C15  C14  C10   180.00   0.0  0
 S3Q  CONST_11  N19  C14  C15  C13   180.00   0.0  0
 S3Q  CONST_12  N17  C16  C15  C13   180.00   0.0  0
 S3Q  CONST_13  C11  C10  C14  C15     0.00   0.0  0
 S3Q  CONST_14  C18  N19  C14  C15     0.00   0.0  0
 S3Q  CONST_15  C11  C12  C13  C15     0.00   0.0  0
 S3Q  CONST_16  C18  N17  C16  C15     0.00   0.0  0
 S3Q  CONST_17  N19  C14  C10  C11   180.00   0.0  0
 S3Q  CONST_18  C14  C10  C11  C12     0.00   0.0  0
 S3Q  CONST_19  C14  C15  C13  C12     0.00   0.0  0
 S3Q  CONST_20  C16  C15  C13  C12   180.00   0.0  0
 S3Q  CONST_21  N17  C18  N19  C14     0.00   0.0  0
 S3Q  CONST_22  N17  C16  C15  C14     0.00   0.0  0
 S3Q  CONST_23  N19  C14  C15  C16     0.00   0.0  0
 S3Q  CONST_24  N19  C18  N17  C16     0.00   0.0  0
 S3Q  CONST_25  C14  C15  C16  N1    180.00   0.0  0
 S3Q  CONST_26  C13  C15  C16  N1      0.00   0.0  0
 S3Q  CONST_27  C18  N17  C16  N1    180.00   0.0  0
 S3Q  CONST_28  C25  C8   C9   C4    180.00   0.0  0
 S3Q  CONST_29  C3   C6   C5   C4    180.00   0.0  0
 S3Q  CONST_30  C25  C8   C7   C6    180.00   0.0  0
 S3Q  CONST_31  C3   C6   C7   C8    180.00   0.0  0
 S3Q  CONST_32  O20  C12  C11  C10   180.00   0.0  0
 S3Q  CONST_33  O23  C11  C12  C13   180.00   0.0  0
 S3Q  CONST_34  O20  C12  C13  C15   180.00   0.0  0
 S3Q  CONST_35  C14  N19  C18  C22   180.00   0.0  0
 S3Q  CONST_36  C16  N17  C18  C22   180.00   0.0  0
 S3Q  CONST_37  O23  C11  C10  C14   180.00   0.0  0
 S3Q  CONST_38  H37  C9   C4   C5    180.00   0.0  0
 S3Q  CONST_39  H36  C7   C6   C5    180.00   0.0  0
 S3Q  CONST_40  H34  C4   C5   C6    180.00   0.0  0
 S3Q  CONST_41  H35  C5   C6   C7    180.00   0.0  0
 S3Q  CONST_42  H38  C10  C14  C15   180.00   0.0  0
 S3Q  CONST_43  H39  C13  C12  C11   180.00   0.0  0
 S3Q  CONST_44  C3   N1   C16  C15   180.00   0.0  0
 S3Q  CONST_45  N17  C16  N1   C3      0.00   0.0  0
 S3Q  CONST_46  H29  N1   C16  C15     0.00   0.0  0
 S3Q  Var_01    F27  C25  C8   C7    148.81  30.0  3
 S3Q  Var_02    C11  C12  O20  C21  -178.01  30.0  2
 S3Q  Var_03    C12  C11  O23  C24   178.07  30.0  2
 S3Q  Var_04    H43  C22  C18  N17  -178.75  30.0  2
 S3Q  Var_05    H46  C24  O23  C11  -178.55  30.0  3
 S3Q  Var_06    H40  C21  O20  C12   178.28  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
 S3Q  chir_01  C3  N1  C6  C2  negativ

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
 S3Q  plan-1  C4   0.020
 S3Q  plan-1  C5   0.020
 S3Q  plan-1  C6   0.020
 S3Q  plan-1  C7   0.020
 S3Q  plan-1  C8   0.020
 S3Q  plan-1  C25  0.020
 S3Q  plan-1  C3   0.020
 S3Q  plan-1  C9   0.020
 S3Q  plan-1  H34  0.020
 S3Q  plan-1  H35  0.020
 S3Q  plan-1  H36  0.020
 S3Q  plan-1  H37  0.020
 S3Q  plan-2  N1   0.020
 S3Q  plan-2  C10  0.020
 S3Q  plan-2  C13  0.020
 S3Q  plan-2  C15  0.020
 S3Q  plan-2  C11  0.020
 S3Q  plan-2  C12  0.020
 S3Q  plan-2  C14  0.020
 S3Q  plan-2  C16  0.020
 S3Q  plan-2  C18  0.020
 S3Q  plan-2  N17  0.020
 S3Q  plan-2  N19  0.020
 S3Q  plan-2  O23  0.020
 S3Q  plan-2  H38  0.020
 S3Q  plan-2  H39  0.020
 S3Q  plan-2  O20  0.020
 S3Q  plan-2  C22  0.020
 S3Q  plan-3  N1   0.020
 S3Q  plan-3  C16  0.020
 S3Q  plan-3  C3   0.020
 S3Q  plan-3  H29  0.020

