# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 20:10:35 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3
#
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
 2QT  2QT  N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide  ligand  47  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2QT
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
 2QT  C1   C  CR16  0  -0.275  -2.4810  -1.3143   1.1492
 2QT  C2   C  CR16  0  -0.283  -3.6597  -2.0054   1.2145
 2QT  C3   C  CR66  0   0.240  -4.8216  -1.5025   0.5958
 2QT  C4   C  CR66  0   0.013  -4.7377  -0.2752  -0.0910
 2QT  C5   C  CR16  0  -0.341  -3.5198   0.4199  -0.1398
 2QT  C6   C  CR6   0   0.092  -2.3899  -0.0808   0.4683
 2QT  C7   C  CR6   0   0.134  -1.1118   0.6526   0.4060
 2QT  C8   C  CR16  0  -0.419   0.0815  -0.0335   0.2206
 2QT  C9   C  CR6   0   0.448   1.3014   0.6408   0.1416
 2QT  C10  C  CR16  0  -0.494   1.3269   2.0301   0.2514
 2QT  C11  C  CR6   0   0.595   0.1243   2.6839   0.4356
 2QT  C12  C  CR16  0  -0.487  -1.0919   2.0421   0.5178
 2QT  N14  N  NH1   0  -0.746   2.4408  -0.1384  -0.0422
 2QT  C15  C  C     0   0.543   3.7131   0.2461  -0.3444
 2QT  O16  O  O     0  -0.438   4.0721   1.3995  -0.4340
 2QT  C17  C  CH2   0  -0.393   4.6325  -0.9391  -0.5987
 2QT  N18  N  NR5   0  -0.416   6.0153  -0.5916  -0.5123
 2QT  C19  C  CH2   0  -0.263   6.9055  -1.5989  -1.0620
 2QT  C20  C  CH2   0  -0.452   8.2898  -1.1308  -0.6192
 2QT  C21  C  CH2   0  -0.452   8.0251  -0.3251   0.6701
 2QT  C22  C  CH2   0  -0.272   6.5038  -0.3508   0.8342
 2QT  C23  C  CR6   0   0.493  -5.9553   0.1735  -0.7125
 2QT  N24  N  N     0  -0.464  -7.0657  -0.5346  -0.6103
 2QT  C25  C  CR16  0   0.056  -7.0096  -1.6772   0.0827
 2QT  N26  N  N     0  -0.461  -5.9800  -2.2065   0.6810
 2QT  N27  N  NH2   0  -0.793  -6.0135   1.3208  -1.3931
 2QT  F13  F  F     0  -0.311   0.1518   4.0178   0.5559
 2QT  H1   H  HCR6  0   0.247  -1.6086  -1.7117   1.6520
 2QT  H2   H  HCR6  0   0.248  -3.7220  -2.9425   1.7512
 2QT  H3   H  HCR6  0   0.223  -3.4426   1.3565  -0.6778
 2QT  H4   H  HCR6  0   0.240   0.0619  -1.1105   0.1040
 2QT  H5   H  HCR6  0   0.295   2.2437   2.5943   0.2042
 2QT  H6   H  HCR6  0   0.252  -1.9960   2.6089   0.6950
 2QT  H7   H  HNH1  0   0.387   2.2832  -1.1323   0.0051
 2QT  H8   H  HCH2  0   0.204   4.3581  -1.7721   0.0752
 2QT  H9   H  HCH2  0   0.278   4.4125  -1.2919  -1.6124
 2QT  H11  H  HCH2  0   0.190   6.6942  -2.6008  -0.6523
 2QT  H12  H  HCH2  0   0.226   6.7967  -1.6636  -2.1466
 2QT  H13  H  HCH2  0   0.229   8.9624  -1.9719  -0.4586
 2QT  H14  H  HCH2  0   0.231   8.7434  -0.4982  -1.3820
 2QT  H15  H  HCH2  0   0.229   8.5212  -0.7551   1.5390
 2QT  H16  H  HCH2  0   0.231   8.3873   0.6977   0.5680
 2QT  H17  H  HCH2  0   0.236   6.1055   0.5784   1.2426
 2QT  H18  H  HCH2  0   0.187   6.2085  -1.1650   1.5179
 2QT  H19  H  HCR6  0   0.235  -7.9444  -2.2256   0.1447
 2QT  H20  H  HNH2  0   0.392  -5.2026   1.8573  -1.6318
 2QT  H21  H  HNH2  0   0.385  -6.8589   1.5561  -1.8808

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
 2QT  C20  C19  single    1.527  0.020  1.527
 2QT  C20  C21  single    1.543  0.020  1.543
 2QT  C19  N18  single    1.452  0.020  1.452
 2QT  C21  C22  single    1.530  0.020  1.530
 2QT  C22  N18  single    1.452  0.020  1.452
 2QT  N18  C17  single    1.428  0.020  1.428
 2QT  C17  C15  single    1.521  0.020  1.521
 2QT  C15  N14  single    1.363  0.020  1.363
 2QT  C15  O16  double    1.211  0.020  1.211
 2QT  N14  C9   single    1.393  0.020  1.393
 2QT  C9   C8   aromatic  1.396  0.020  1.396
 2QT  C9   C10  aromatic  1.394  0.020  1.394
 2QT  C8   C7   aromatic  1.389  0.020  1.389
 2QT  C1   C2   aromatic  1.368  0.020  1.368
 2QT  C1   C6   aromatic  1.412  0.020  1.412
 2QT  C10  C11  aromatic  1.381  0.020  1.381
 2QT  C2   C3   aromatic  1.409  0.020  1.409
 2QT  C7   C6   single    1.475  0.020  1.475
 2QT  C7   C12  aromatic  1.394  0.020  1.394
 2QT  C6   C5   aromatic  1.377  0.020  1.377
 2QT  C11  C12  aromatic  1.378  0.020  1.378
 2QT  C11  F13  single    1.340  0.020  1.340
 2QT  C3   N26  aromatic  1.358  0.020  1.358
 2QT  C3   C4   aromatic  1.409  0.020  1.409
 2QT  N26  C25  aromatic  1.303  0.020  1.303
 2QT  C5   C4   aromatic  1.403  0.020  1.403
 2QT  C4   C23  aromatic  1.439  0.020  1.439
 2QT  C25  N24  aromatic  1.338  0.020  1.338
 2QT  C23  N24  aromatic  1.321  0.020  1.321
 2QT  C23  N27  single    1.335  0.020  1.335
 2QT  C1   H1   single    0.930  0.020  1.080
 2QT  C2   H2   single    0.930  0.020  1.080
 2QT  C5   H3   single    0.930  0.020  1.080
 2QT  C8   H4   single    0.930  0.020  1.080
 2QT  C10  H5   single    0.930  0.020  1.080
 2QT  C12  H6   single    0.930  0.020  1.080
 2QT  N14  H7   single    0.860  0.020  1.020
 2QT  C17  H8   single    0.970  0.020  1.090
 2QT  C17  H9   single    0.970  0.020  1.090
 2QT  C19  H11  single    0.970  0.020  1.090
 2QT  C19  H12  single    0.970  0.020  1.090
 2QT  C20  H13  single    0.970  0.020  1.090
 2QT  C20  H14  single    0.970  0.020  1.090
 2QT  C21  H15  single    0.970  0.020  1.090
 2QT  C21  H16  single    0.970  0.020  1.090
 2QT  C22  H17  single    0.970  0.020  1.090
 2QT  C22  H18  single    0.970  0.020  1.090
 2QT  C25  H19  single    0.930  0.020  1.080
 2QT  N27  H20  single    0.860  0.020  1.020
 2QT  N27  H21  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
 2QT  H1   C1   C6   119.52  3.000
 2QT  H1   C1   C2   119.13  3.000
 2QT  C6   C1   C2   121.33  3.000
 2QT  H2   C2   C3   118.65  3.000
 2QT  H2   C2   C1   120.74  3.000
 2QT  C3   C2   C1   120.61  3.000
 2QT  N26  C3   C4   122.20  3.000
 2QT  C4   C3   C2   118.41  3.000
 2QT  N26  C3   C2   119.39  3.000
 2QT  C23  C4   C5   124.40  3.000
 2QT  C23  C4   C3   115.59  3.000
 2QT  C5   C4   C3   120.01  3.000
 2QT  H3   C5   C6   118.38  3.000
 2QT  H3   C5   C4   120.51  3.000
 2QT  C6   C5   C4   121.10  3.000
 2QT  C7   C6   C5   120.76  3.000
 2QT  C5   C6   C1   118.52  3.000
 2QT  C7   C6   C1   120.71  3.000
 2QT  C12  C7   C8   119.39  3.000
 2QT  C12  C7   C6   120.30  3.000
 2QT  C8   C7   C6   120.30  3.000
 2QT  H4   C8   C9   119.33  3.000
 2QT  H4   C8   C7   119.33  3.000
 2QT  C9   C8   C7   121.31  3.000
 2QT  N14  C9   C10  123.58  3.000
 2QT  C10  C9   C8   119.54  3.000
 2QT  N14  C9   C8   116.88  3.000
 2QT  H5   C10  C11  119.92  3.000
 2QT  H5   C10  C9   122.28  3.000
 2QT  C11  C10  C9   117.80  3.000
 2QT  F13  C11  C12  118.47  3.000
 2QT  F13  C11  C10  117.74  3.000
 2QT  C12  C11  C10  123.79  3.000
 2QT  H6   C12  C11  120.24  3.000
 2QT  H6   C12  C7   121.56  3.000
 2QT  C11  C12  C7   118.17  3.000
 2QT  H7   N14  C15  115.77  3.000
 2QT  H7   N14  C9   114.70  3.000
 2QT  C15  N14  C9   129.43  3.000
 2QT  C17  C15  O16  123.39  3.000
 2QT  O16  C15  N14  124.17  3.000
 2QT  C17  C15  N14  112.42  3.000
 2QT  H9   C17  H8   105.75  3.000
 2QT  H9   C17  N18  109.19  3.000
 2QT  H8   C17  N18  112.74  3.000
 2QT  H9   C17  C15  106.51  3.000
 2QT  H8   C17  C15  109.57  3.000
 2QT  N18  C17  C15  112.67  3.000
 2QT  C22  N18  C19  105.05  3.000
 2QT  C22  N18  C17  114.96  3.000
 2QT  C19  N18  C17  113.69  3.000
 2QT  H12  C19  H11  107.22  3.000
 2QT  H12  C19  C20  113.35  3.000
 2QT  H11  C19  C20  110.15  3.000
 2QT  H12  C19  N18  110.85  3.000
 2QT  H11  C19  N18  111.84  3.000
 2QT  C20  C19  N18  103.49  3.000
 2QT  H14  C20  H13  107.13  3.000
 2QT  H14  C20  C21  110.68  3.000
 2QT  H13  C20  C21  112.71  3.000
 2QT  H14  C20  C19  110.63  3.000
 2QT  H13  C20  C19  111.46  3.000
 2QT  C21  C20  C19  104.29  3.000
 2QT  H16  C21  H15  107.10  3.000
 2QT  H16  C21  C22  110.87  3.000
 2QT  H15  C21  C22  111.14  3.000
 2QT  H16  C21  C20  110.77  3.000
 2QT  H15  C21  C20  112.48  3.000
 2QT  C22  C21  C20  104.56  3.000
 2QT  H18  C22  H17  107.40  3.000
 2QT  H18  C22  C21  110.18  3.000
 2QT  H17  C22  C21  112.89  3.000
 2QT  H18  C22  N18  111.23  3.000
 2QT  H17  C22  N18  111.45  3.000
 2QT  C21  C22  N18  103.75  3.000
 2QT  N27  C23  N24  117.61  3.000
 2QT  N27  C23  C4   121.67  3.000
 2QT  N24  C23  C4   120.71  3.000
 2QT  C25  N24  C23  117.57  3.000
 2QT  H19  C25  N26  116.68  3.000
 2QT  H19  C25  N24  115.15  3.000
 2QT  N26  C25  N24  128.17  3.000
 2QT  C25  N26  C3   115.76  3.000
 2QT  H21  N27  H20  116.14  3.000
 2QT  H21  N27  C23  119.06  3.000
 2QT  H20  N27  C23  123.14  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
 2QT  CONST_01  N26  C3   C2   C1    180.00   0.0  0
 2QT  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 2QT  CONST_05  C4   C5   C6   C1      0.00   0.0  0
 2QT  CONST_06  C7   C6   C1   C2    180.00   0.0  0
 2QT  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 2QT  CONST_08  C25  N26  C3   C2    180.00   0.0  0
 2QT  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 2QT  CONST_10  C23  C4   C3   C2    180.00   0.0  0
 2QT  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 2QT  CONST_12  N24  C25  N26  C3      0.00   0.0  0
 2QT  CONST_13  C6   C5   C4   C3      0.00   0.0  0
 2QT  CONST_14  N24  C23  C4   C3      0.00   0.0  0
 2QT  CONST_15  C25  N26  C3   C4      0.00   0.0  0
 2QT  CONST_16  C7   C6   C5   C4    180.00   0.0  0
 2QT  CONST_17  C25  N24  C23  C4      0.00   0.0  0
 2QT  CONST_20  N26  C3   C4   C5    180.00   0.0  0
 2QT  CONST_21  N24  C23  C4   C5    180.00   0.0  0
 2QT  CONST_22  C9   C8   C7   C6    180.00   0.0  0
 2QT  CONST_23  C11  C12  C7   C6    180.00   0.0  0
 2QT  CONST_24  C23  C4   C5   C6    180.00   0.0  0
 2QT  CONST_25  C10  C9   C8   C7      0.00   0.0  0
 2QT  CONST_26  C10  C11  C12  C7      0.00   0.0  0
 2QT  CONST_27  C11  C10  C9   C8      0.00   0.0  0
 2QT  CONST_28  C11  C12  C7   C8      0.00   0.0  0
 2QT  CONST_29  C12  C7   C8   C9      0.00   0.0  0
 2QT  CONST_30  C12  C11  C10  C9      0.00   0.0  0
 2QT  CONST_31  N26  C3   C4   C23     0.00   0.0  0
 2QT  CONST_32  N26  C25  N24  C23     0.00   0.0  0
 2QT  CONST_33  N27  C23  C4   C3    180.00   0.0  0
 2QT  CONST_34  N27  C23  C4   C5      0.00   0.0  0
 2QT  CONST_35  N14  C9   C8   C7    180.00   0.0  0
 2QT  CONST_36  F13  C11  C12  C7    180.00   0.0  0
 2QT  CONST_37  F13  C11  C10  C9    180.00   0.0  0
 2QT  CONST_38  N14  C9   C10  C11   180.00   0.0  0
 2QT  CONST_39  N27  C23  N24  C25   180.00   0.0  0
 2QT  CONST_40  H3   C5   C6   C1    180.00   0.0  0
 2QT  CONST_41  H1   C1   C2   C3    180.00   0.0  0
 2QT  CONST_42  H19  C25  N26  C3    180.00   0.0  0
 2QT  CONST_43  H2   C2   C3   C4    180.00   0.0  0
 2QT  CONST_44  H4   C8   C7   C6      0.00   0.0  0
 2QT  CONST_45  H6   C12  C7   C6      0.00   0.0  0
 2QT  CONST_46  H5   C10  C9   C8    180.00   0.0  0
 2QT  CONST_47  C15  N14  C9   C8    180.00   0.0  0
 2QT  CONST_48  C15  N14  C9   C10     0.00   0.0  0
 2QT  CONST_49  H20  N27  C23  C4      0.00   0.0  0
 2QT  CONST_50  H21  N27  C23  C4    180.00   0.0  0
 2QT  CONST_51  H7   N14  C9   C8      0.00   0.0  0
 2QT  CONST_52  C17  C15  N14  C9    180.00   0.0  0
 2QT  CONST_53  O16  C15  N14  C9      0.00   0.0  0
 2QT  Var_01    C21  C20  C19  N18    26.81  30.0  1
 2QT  Var_02    C20  C21  C22  N18   -23.36  30.0  1
 2QT  Var_03    C22  C21  C20  C19    -2.09  30.0  1
 2QT  Var_04    C21  C22  N18  C19    41.73  30.0  1
 2QT  Var_05    C22  N18  C19  C20   -43.15  30.0  1
 2QT  Var_06    C19  N18  C17  C15  -165.79  30.0  3
 2QT  Var_07    N18  C17  C15  N14  -162.12  30.0  1

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
 2QT  plan-1  C6   0.020
 2QT  plan-1  C7   0.020
 2QT  plan-1  C8   0.020
 2QT  plan-1  C9   0.020
 2QT  plan-1  C10  0.020
 2QT  plan-1  C11  0.020
 2QT  plan-1  C12  0.020
 2QT  plan-1  N14  0.020
 2QT  plan-1  F13  0.020
 2QT  plan-1  H4   0.020
 2QT  plan-1  H5   0.020
 2QT  plan-1  H6   0.020
 2QT  plan-2  C1   0.020
 2QT  plan-2  C2   0.020
 2QT  plan-2  C3   0.020
 2QT  plan-2  C4   0.020
 2QT  plan-2  C5   0.020
 2QT  plan-2  C6   0.020
 2QT  plan-2  C7   0.020
 2QT  plan-2  C23  0.020
 2QT  plan-2  N24  0.020
 2QT  plan-2  C25  0.020
 2QT  plan-2  N26  0.020
 2QT  plan-2  N27  0.020
 2QT  plan-2  H1   0.020
 2QT  plan-2  H2   0.020
 2QT  plan-2  H3   0.020
 2QT  plan-2  H19  0.020
 2QT  plan-3  C23  0.020
 2QT  plan-3  N27  0.020
 2QT  plan-3  H20  0.020
 2QT  plan-3  H21  0.020
 2QT  plan-4  C9   0.020
 2QT  plan-4  N14  0.020
 2QT  plan-4  C15  0.020
 2QT  plan-4  O16  0.020
 2QT  plan-4  C17  0.020
 2QT  plan-4  H7   0.020

