# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:56:38 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2
#
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
 409  409  N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide  ligand  47  28  .  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_409
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
 409  O8   O  O     0  -0.418   2.0615  -1.3888   0.2182
 409  C4   C  C     0   0.611   3.1392  -0.9302   0.5094
 409  C3   C  CH1   0  -0.264   4.1106  -1.5777   1.4815
 409  C2   C  CH1   0   0.028   5.3248  -2.1046   0.6746
 409  C1   C  CH3   0  -0.703   6.2979  -2.8623   1.5601
 409  O6   O  OH1   0  -0.658   4.9043  -2.8718  -0.4330
 409  N7   N  NH2   0  -0.784   3.3935  -2.5455   2.2749
 409  N5   N  NC1   0  -0.816   3.5991   0.2410  -0.0484
 409  S9   S  S     0   1.399   2.7626   1.1024  -1.2188
 409  O10  O  OS    0  -0.640   3.6069   2.2546  -1.4719
 409  O11  O  OS    0  -0.619   2.4028   0.2105  -2.2992
 409  C12  C  CR6   0  -0.187   1.2957   1.6377  -0.3919
 409  C13  C  CR16  0  -0.236   1.3817   2.7268   0.4652
 409  C14  C  CR16  0  -0.231   0.2325   3.1422   1.1168
 409  C15  C  CR16  0  -0.282  -0.9689   2.4819   0.9077
 409  C16  C  CR6   0   0.102  -1.0511   1.3919   0.0415
 409  C17  C  CR16  0  -0.278   0.1029   0.9710  -0.6160
 409  C18  C  CR6   0   0.099  -2.3311   0.6876  -0.1710
 409  C19  C  CR16  0  -0.308  -2.6768   0.2109  -1.4542
 409  C20  C  CR16  0  -0.277  -3.8626  -0.4435  -1.6599
 409  C21  C  CR66  0  -0.034  -4.7543  -0.6559  -0.5949
 409  C22  C  CR66  0   0.274  -4.4209  -0.1889   0.6912
 409  C23  C  CR16  0  -0.383  -3.1991   0.4839   0.8783
 409  C27  C  CR6   0   0.487  -6.0177  -1.3353  -0.7075
 409  N28  N  NH2   0  -0.819  -6.4494  -1.8190  -1.8716
 409  N26  N  N     0  -0.469  -6.7879  -1.5029   0.3554
 409  C25  C  CR16  0   0.038  -6.3492  -1.0145   1.5211
 409  N24  N  N     0  -0.468  -5.2386  -0.3765   1.7622
 409  H1   H  HCH1  0   0.284   4.4880  -0.8017   2.1560
 409  H2   H  HCH1  0   0.234   5.8471  -1.2410   0.2519
 409  H3   H  HCH3  0   0.226   5.8585  -3.7888   1.9359
 409  H4   H  HCH3  0   0.254   7.1964  -3.1228   1.0014
 409  H5   H  HCH3  0   0.241   6.5997  -2.2632   2.4197
 409  H6   H  HOH1  0   0.443   4.6252  -3.7412  -0.1265
 409  H7   H  HNH2  0   0.344   3.0822  -3.3312   1.7181
 409  H8   H  HNH2  0   0.366   3.9913  -2.9117   3.0032
 409  H10  H  HNC1  0   0.444   4.4549   0.6733   0.2786
 409  H11  H  HCR6  0   0.292   2.3165   3.2467   0.6254
 409  H12  H  HCR6  0   0.280   0.2711   3.9925   1.7834
 409  H13  H  HCR6  0   0.275  -1.8589   2.8351   1.4126
 409  H14  H  HCR6  0   0.287   0.0707   0.1178  -1.2788
 409  H15  H  HCR6  0   0.268  -2.0136   0.3820  -2.2921
 409  H16  H  HCR6  0   0.257  -4.0958  -0.7816  -2.6611
 409  H17  H  HCR6  0   0.263  -2.9520   0.8141   1.8797
 409  H18  H  HNH2  0   0.418  -5.9469  -1.7057  -2.7328
 409  H19  H  HNH2  0   0.408  -7.3423  -2.2806  -1.9150
 409  H20  H  HCR6  0   0.250  -7.0117  -1.1752   2.3661

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
 409  N28  C27  single    1.332  0.020  1.332
 409  C20  C19  aromatic  1.370  0.020  1.370
 409  C20  C21  aromatic  1.405  0.020  1.405
 409  C27  C21  aromatic  1.439  0.020  1.439
 409  C27  N26  aromatic  1.323  0.020  1.323
 409  O11  S9   double    1.446  0.020  1.446
 409  C19  C18  aromatic  1.412  0.020  1.412
 409  C21  C22  aromatic  1.408  0.020  1.408
 409  N26  C25  aromatic  1.338  0.020  1.338
 409  O8   C4   double    1.207  0.020  1.207
 409  N7   C3   single    1.442  0.020  1.442
 409  S9   O10  double    1.451  0.020  1.451
 409  S9   N5   single    1.677  0.020  1.677
 409  S9   C12  single    1.767  0.020  1.767
 409  C4   N5   single    1.376  0.020  1.376
 409  C4   C3   single    1.519  0.020  1.519
 409  C17  C12  aromatic  1.385  0.020  1.385
 409  C17  C16  aromatic  1.393  0.020  1.393
 409  C18  C16  single    1.476  0.020  1.476
 409  C18  C23  aromatic  1.377  0.020  1.377
 409  C3   C2   single    1.550  0.020  1.550
 409  C22  C23  aromatic  1.407  0.020  1.407
 409  C22  N24  aromatic  1.360  0.020  1.360
 409  C25  N24  aromatic  1.303  0.020  1.303
 409  C12  C13  aromatic  1.389  0.020  1.389
 409  C16  C15  aromatic  1.395  0.020  1.395
 409  C2   O6   single    1.411  0.020  1.411
 409  C2   C1   single    1.518  0.020  1.518
 409  C13  C14  aromatic  1.385  0.020  1.385
 409  C15  C14  aromatic  1.387  0.020  1.387
 409  C3   H1   single    0.970  0.020  1.090
 409  C2   H2   single    0.970  0.020  1.090
 409  C1   H3   single    0.970  0.020  1.090
 409  C1   H4   single    0.970  0.020  1.090
 409  C1   H5   single    0.970  0.020  1.090
 409  O6   H6   single    0.850  0.020  0.980
 409  N7   H7   single    0.890  0.020  1.040
 409  N7   H8   single    0.890  0.020  1.040
 409  N5   H10  single    0.860  0.020  1.020
 409  C13  H11  single    0.930  0.020  1.080
 409  C14  H12  single    0.930  0.020  1.080
 409  C15  H13  single    0.930  0.020  1.080
 409  C17  H14  single    0.930  0.020  1.080
 409  C19  H15  single    0.930  0.020  1.080
 409  C20  H16  single    0.930  0.020  1.080
 409  C23  H17  single    0.930  0.020  1.080
 409  N28  H18  single    0.860  0.020  1.020
 409  N28  H19  single    0.860  0.020  1.020
 409  C25  H20  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
 409  N5   C4   C3   114.11  3.000
 409  C3   C4   O8   124.29  3.000
 409  N5   C4   O8   121.60  3.000
 409  H1   C3   N7   107.94  3.000
 409  H1   C3   C2   106.94  3.000
 409  N7   C3   C2   116.59  3.000
 409  H1   C3   C4   108.21  3.000
 409  C2   C3   C4   108.21  3.000
 409  N7   C3   C4   108.67  3.000
 409  H2   C2   O6   105.55  3.000
 409  H2   C2   C1   108.25  3.000
 409  O6   C2   C1   112.17  3.000
 409  H2   C2   C3   107.86  3.000
 409  C1   C2   C3   111.59  3.000
 409  O6   C2   C3   111.09  3.000
 409  H5   C1   H4   107.90  3.000
 409  H5   C1   H3   107.83  3.000
 409  H4   C1   H3   107.78  3.000
 409  H5   C1   C2   111.28  3.000
 409  H4   C1   C2   110.41  3.000
 409  H3   C1   C2   111.48  3.000
 409  H6   O6   C2   109.10  3.000
 409  H8   N7   H7   107.28  3.000
 409  H8   N7   C3   110.20  3.000
 409  H7   N7   C3   111.80  3.000
 409  H10  N5   S9   115.31  3.000
 409  H10  N5   C4   120.97  3.000
 409  S9   N5   C4   123.60  3.000
 409  C12  S9   O11  109.26  3.000
 409  C12  S9   O10  108.91  3.000
 409  O11  S9   O10  120.28  3.000
 409  C12  S9   N5   104.07  3.000
 409  O10  S9   N5   103.85  3.000
 409  O11  S9   N5   109.19  3.000
 409  C17  C12  C13  122.06  3.000
 409  C13  C12  S9   118.37  3.000
 409  C17  C12  S9   119.57  3.000
 409  H11  C13  C14  120.22  3.000
 409  H11  C13  C12  121.46  3.000
 409  C14  C13  C12  118.31  3.000
 409  H12  C14  C15  119.90  3.000
 409  H12  C14  C13  119.76  3.000
 409  C15  C14  C13  120.34  3.000
 409  H13  C15  C16  119.75  3.000
 409  H13  C15  C14  119.11  3.000
 409  C16  C15  C14  121.12  3.000
 409  C18  C16  C17  120.40  3.000
 409  C18  C16  C15  120.88  3.000
 409  C17  C16  C15  118.71  3.000
 409  H14  C17  C16  120.21  3.000
 409  H14  C17  C12  120.32  3.000
 409  C16  C17  C12  119.45  3.000
 409  C23  C18  C19  119.23  3.000
 409  C23  C18  C16  120.50  3.000
 409  C19  C18  C16  120.27  3.000
 409  H15  C19  C20  119.31  3.000
 409  H15  C19  C18  120.02  3.000
 409  C20  C19  C18  120.65  3.000
 409  H16  C20  C21  121.15  3.000
 409  H16  C20  C19  118.34  3.000
 409  C21  C20  C19  120.51  3.000
 409  C27  C21  C22  115.84  3.000
 409  C22  C21  C20  119.46  3.000
 409  C27  C21  C20  124.70  3.000
 409  N24  C22  C23  118.89  3.000
 409  N24  C22  C21  122.07  3.000
 409  C23  C22  C21  119.04  3.000
 409  H17  C23  C22  117.83  3.000
 409  H17  C23  C18  121.04  3.000
 409  C22  C23  C18  121.11  3.000
 409  N26  C27  N28  117.85  3.000
 409  N26  C27  C21  120.53  3.000
 409  N28  C27  C21  121.62  3.000
 409  H19  N28  H18  117.33  3.000
 409  H19  N28  C27  119.45  3.000
 409  H18  N28  C27  123.13  3.000
 409  C25  N26  C27  117.56  3.000
 409  H20  C25  N24  116.64  3.000
 409  H20  C25  N26  115.09  3.000
 409  N24  C25  N26  128.27  3.000
 409  C25  N24  C22  115.73  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
 409  CONST_01  C18  C16  C17  C12   180.00   0.0  0
 409  CONST_02  C15  C16  C17  C12     0.00   0.0  0
 409  CONST_03  C15  C14  C13  C12     0.00   0.0  0
 409  CONST_04  C16  C17  C12  C13     0.00   0.0  0
 409  CONST_05  C16  C15  C14  C13     0.00   0.0  0
 409  CONST_06  C17  C12  C13  C14     0.00   0.0  0
 409  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 409  CONST_08  C18  C16  C15  C14   180.00   0.0  0
 409  CONST_11  C20  C19  C18  C16   180.00   0.0  0
 409  CONST_12  C22  C23  C18  C16   180.00   0.0  0
 409  CONST_15  C21  C20  C19  C18     0.00   0.0  0
 409  CONST_16  C21  C22  C23  C18     0.00   0.0  0
 409  CONST_17  N24  C22  C23  C18   180.00   0.0  0
 409  CONST_18  C27  C21  C20  C19   180.00   0.0  0
 409  CONST_19  C22  C21  C20  C19     0.00   0.0  0
 409  CONST_20  C22  C23  C18  C19     0.00   0.0  0
 409  CONST_21  C23  C18  C19  C20     0.00   0.0  0
 409  CONST_22  N26  C27  C21  C20   180.00   0.0  0
 409  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 409  CONST_24  N24  C22  C21  C20   180.00   0.0  0
 409  CONST_25  C25  N26  C27  C21     0.00   0.0  0
 409  CONST_26  C25  N24  C22  C21     0.00   0.0  0
 409  CONST_27  N26  C27  C21  C22     0.00   0.0  0
 409  CONST_28  N26  C25  N24  C22     0.00   0.0  0
 409  CONST_29  C27  C21  C22  C23   180.00   0.0  0
 409  CONST_30  C25  N24  C22  C23   180.00   0.0  0
 409  CONST_31  N24  C22  C21  C27     0.00   0.0  0
 409  CONST_32  N24  C25  N26  C27     0.00   0.0  0
 409  CONST_33  C16  C17  C12  S9    180.00   0.0  0
 409  CONST_34  C14  C13  C12  S9    180.00   0.0  0
 409  CONST_35  N28  C27  C21  C20     0.00   0.0  0
 409  CONST_36  N28  C27  C21  C22   180.00   0.0  0
 409  CONST_37  C25  N26  C27  N28   180.00   0.0  0
 409  CONST_38  H12  C14  C13  C12   180.00   0.0  0
 409  CONST_39  H14  C17  C12  C13   180.00   0.0  0
 409  CONST_40  H13  C15  C14  C13   180.00   0.0  0
 409  CONST_41  H11  C13  C14  C15   180.00   0.0  0
 409  CONST_42  H15  C19  C18  C16     0.00   0.0  0
 409  CONST_43  H17  C23  C18  C16     0.00   0.0  0
 409  CONST_44  H16  C20  C19  C18   180.00   0.0  0
 409  CONST_45  H20  C25  N24  C22   180.00   0.0  0
 409  CONST_46  H18  N28  C27  C21     0.00   0.0  0
 409  CONST_47  H19  N28  C27  C21   180.00   0.0  0
 409  CONST_48  S9   N5   C4   O8      0.00   0.0  0
 409  CONST_49  S9   N5   C4   C3    180.00   0.0  0
 409  CONST_50  H10  N5   C4   O8    180.00   0.0  0
 409  Var_01    C17  C12  S9   N5   -102.00  30.0  2
 409  Var_02    C12  S9   N5   C4     64.82  30.0  1

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
 409  chir_01  C3  N7  C4  C2  positiv
 409  chir_02  C2  O6  C3  C1  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
 409  plan-1  S9   0.020
 409  plan-1  C12  0.020
 409  plan-1  C13  0.020
 409  plan-1  C14  0.020
 409  plan-1  C15  0.020
 409  plan-1  C16  0.020
 409  plan-1  C17  0.020
 409  plan-1  C18  0.020
 409  plan-1  H11  0.020
 409  plan-1  H12  0.020
 409  plan-1  H13  0.020
 409  plan-1  H14  0.020
 409  plan-2  C16  0.020
 409  plan-2  C18  0.020
 409  plan-2  C19  0.020
 409  plan-2  C20  0.020
 409  plan-2  C21  0.020
 409  plan-2  C22  0.020
 409  plan-2  C23  0.020
 409  plan-2  C27  0.020
 409  plan-2  N28  0.020
 409  plan-2  N26  0.020
 409  plan-2  C25  0.020
 409  plan-2  N24  0.020
 409  plan-2  H15  0.020
 409  plan-2  H16  0.020
 409  plan-2  H17  0.020
 409  plan-2  H20  0.020
 409  plan-3  O8   0.020
 409  plan-3  C4   0.020
 409  plan-3  C3   0.020
 409  plan-3  N5   0.020
 409  plan-3  S9   0.020
 409  plan-3  H10  0.020
 409  plan-4  C27  0.020
 409  plan-4  N28  0.020
 409  plan-4  H18  0.020
 409  plan-4  H19  0.020

