# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:49:20 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc(N[S](C)(=O)=O)c4
#
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
 Q26  Q26  N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide  ligand  55  32  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q26
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
 Q26  C1    C  CR6   0   0.481  -6.2282  -1.3810   0.1775
 Q26  N2    N  N     0  -0.510  -6.3449  -2.4546  -0.5739
 Q26  C3    C  CR6   0   0.517  -5.2618  -2.8594  -1.2690
 Q26  N4    N  N     0  -0.533  -4.0761  -2.2867  -1.2918
 Q26  C5    C  CR66  0   0.283  -3.9326  -1.1859  -0.5197
 Q26  C6    C  CR66  0  -0.057  -4.9822  -0.6634   0.2622
 Q26  C7    C  CR16  0  -0.388  -2.6849  -0.5275  -0.4912
 Q26  C8    C  CR6   0   0.093  -2.4814   0.5959   0.2786
 Q26  C9    C  CR16  0  -0.293  -3.5435   1.1035   1.0582
 Q26  C10   C  CR16  0  -0.286  -4.7636   0.4793   1.0493
 Q26  N11   N  NH2   0  -0.825  -7.3022  -0.9867   0.8678
 Q26  N12   N  NH2   0  -0.825  -5.4299  -3.9910  -1.9885
 Q26  C13   C  CR6   0  -0.029  -1.1425   1.2249   0.3213
 Q26  C14   C  CR16  0  -0.346  -0.0292   0.4508   0.6151
 Q26  C15   C  CR6   0   0.086   1.2602   0.9821   0.6596
 Q26  C16   C  CR16  0  -0.304   1.4072   2.3397   0.3935
 Q26  C17   C  CR16  0  -0.371   0.3152   3.1379   0.0884
 Q26  C18   C  CR6   0   0.357  -0.9651   2.5913   0.0446
 Q26  O19   O  O2    0  -0.457  -2.0677   3.2856  -0.2702
 Q26  C20   C  CH2   0  -0.192  -1.9619   4.6739  -0.5598
 Q26  C21   C  CH3   0  -0.679  -3.3430   5.1839  -0.8940
 Q26  C22   C  CR6   0   0.103   2.4209   0.1305   0.9821
 Q26  C23   C  CR16  0  -0.319   2.3131  -0.9254   1.8889
 Q26  C24   C  CR16  0  -0.241   3.4108  -1.7200   2.1814
 Q26  C25   C  CR16  0  -0.274   4.6414  -1.4777   1.5903
 Q26  C26   C  CR6   0   0.298   4.7568  -0.4356   0.6775
 Q26  C27   C  CR16  0  -0.358   3.6549   0.3539   0.3723
 Q26  N28   N  NC1   0  -0.820   6.0091  -0.1655   0.0662
 Q26  S29   S  S     0   1.317   6.5739  -1.1829  -1.1256
 Q26  O30   O  OS    0  -0.664   7.8453  -0.6221  -1.5499
 Q26  O31   O  OS    0  -0.654   6.5254  -2.5374  -0.6030
 Q26  C32   C  CH3   0  -0.796   5.4140  -1.0628  -2.4670
 Q26  H7    H  HCR6  0   0.249  -1.8848  -0.9287  -1.1016
 Q26  H9    H  HCR6  0   0.250  -3.3933   1.9730   1.6824
 Q26  H10   H  HCR6  0   0.250  -5.5519   0.8867   1.6698
 Q26  HN11  H  HNH2  0   0.403  -8.1735  -1.4719   0.7380
 Q26  HN1A  H  HNH2  0   0.415  -7.3276  -0.1287   1.3875
 Q26  HN12  H  HNH2  0   0.390  -6.3635  -4.3255  -2.1510
 Q26  HN1B  H  HNH2  0   0.389  -4.7360  -4.2270  -2.6761
 Q26  H14   H  HCR6  0   0.257  -0.1786  -0.6043   0.8108
 Q26  H16   H  HCR6  0   0.260   2.3857   2.8009   0.4396
 Q26  H17   H  HCR6  0   0.284   0.4802   4.1873  -0.1125
 Q26  H20   H  HCH2  0   0.227  -1.5523   5.2098   0.3027
 Q26  H20A  H  HCH2  0   0.226  -1.2812   4.8323  -1.4025
 Q26  H21   H  HCH3  0   0.236  -4.0274   5.0591  -0.0553
 Q26  H21A  H  HCH3  0   0.237  -3.2882   6.2465  -1.1285
 Q26  H21B  H  HCH3  0   0.235  -3.7565   4.6694  -1.7613
 Q26  H23   H  HCR6  0   0.258   1.3723  -1.1156   2.3894
 Q26  H24   H  HCR6  0   0.264   3.3130  -2.5252   2.8974
 Q26  H25   H  HCR6  0   0.268   5.5016  -2.0795   1.8467
 Q26  H27   H  HCR6  0   0.267   3.7617   1.1381  -0.3679
 Q26  HN28  H  HNC1  0   0.421   6.1514   0.8081  -0.1847
 Q26  H32   H  HCH3  0   0.296   5.3849  -0.0359  -2.8242
 Q26  H32A  H  HCH3  0   0.311   5.7549  -1.7243  -3.2620
 Q26  H32B  H  HCH3  0   0.292   4.4295  -1.3748  -2.1256

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
 Q26  C1   N2    aromatic  1.316  0.020  1.316
 Q26  C1   C6    aromatic  1.440  0.020  1.440
 Q26  C1   N11   single    1.336  0.020  1.336
 Q26  N2   C3    aromatic  1.349  0.020  1.349
 Q26  C3   N4    aromatic  1.317  0.020  1.317
 Q26  C3   N12   single    1.352  0.020  1.352
 Q26  N4   C5    aromatic  1.352  0.020  1.352
 Q26  C5   C6    aromatic  1.409  0.020  1.409
 Q26  C5   C7    aromatic  1.411  0.020  1.411
 Q26  C6   C10   aromatic  1.405  0.020  1.405
 Q26  C7   C8    aromatic  1.377  0.020  1.377
 Q26  C8   C9    aromatic  1.412  0.020  1.412
 Q26  C8   C13   single    1.480  0.020  1.480
 Q26  C9   C10   aromatic  1.371  0.020  1.371
 Q26  C13  C14   aromatic  1.387  0.020  1.387
 Q26  C13  C18   aromatic  1.405  0.020  1.405
 Q26  C14  C15   aromatic  1.395  0.020  1.395
 Q26  C15  C16   aromatic  1.391  0.020  1.391
 Q26  C15  C22   single    1.475  0.020  1.475
 Q26  C16  C17   aromatic  1.387  0.020  1.387
 Q26  C17  C18   aromatic  1.393  0.020  1.393
 Q26  C18  O19   single    1.340  0.020  1.340
 Q26  O19  C20   single    1.422  0.020  1.422
 Q26  C20  C21   single    1.510  0.020  1.510
 Q26  C22  C23   aromatic  1.396  0.020  1.396
 Q26  C22  C27   aromatic  1.394  0.020  1.394
 Q26  C23  C24   aromatic  1.386  0.020  1.386
 Q26  C24  C25   aromatic  1.387  0.020  1.387
 Q26  C25  C26   aromatic  1.390  0.020  1.390
 Q26  C26  C27   aromatic  1.389  0.020  1.389
 Q26  C26  N28   single    1.419  0.020  1.419
 Q26  N28  S29   single    1.666  0.020  1.666
 Q26  S29  O30   double    1.453  0.020  1.453
 Q26  S29  O31   double    1.453  0.020  1.453
 Q26  S29  C32   single    1.777  0.020  1.777
 Q26  C7   H7    single    0.930  0.020  1.080
 Q26  C9   H9    single    0.930  0.020  1.080
 Q26  C10  H10   single    0.930  0.020  1.080
 Q26  N11  HN11  single    0.860  0.020  1.020
 Q26  N11  HN1A  single    0.860  0.020  1.020
 Q26  N12  HN12  single    0.890  0.020  1.040
 Q26  N12  HN1B  single    0.890  0.020  1.040
 Q26  C14  H14   single    0.930  0.020  1.080
 Q26  C16  H16   single    0.930  0.020  1.080
 Q26  C17  H17   single    0.930  0.020  1.080
 Q26  C20  H20   single    0.970  0.020  1.090
 Q26  C20  H20A  single    0.970  0.020  1.090
 Q26  C21  H21   single    0.970  0.020  1.090
 Q26  C21  H21A  single    0.970  0.020  1.090
 Q26  C21  H21B  single    0.970  0.020  1.090
 Q26  C23  H23   single    0.930  0.020  1.080
 Q26  C24  H24   single    0.930  0.020  1.080
 Q26  C25  H25   single    0.930  0.020  1.080
 Q26  C27  H27   single    0.930  0.020  1.080
 Q26  N28  HN28  single    0.890  0.020  1.040
 Q26  C32  H32   single    0.970  0.020  1.090
 Q26  C32  H32A  single    0.970  0.020  1.090
 Q26  C32  H32B  single    0.970  0.020  1.090

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
 Q26  N11   C1   C6    121.20  3.000
 Q26  N11   C1   N2    117.68  3.000
 Q26  C6    C1   N2    121.12  3.000
 Q26  C3    N2   C1    117.90  3.000
 Q26  N12   C3   N4    117.83  3.000
 Q26  N12   C3   N2    115.19  3.000
 Q26  N4    C3   N2    126.96  3.000
 Q26  C5    N4   C3    116.08  3.000
 Q26  C7    C5   C6    118.32  3.000
 Q26  C7    C5   N4    119.03  3.000
 Q26  C6    C5   N4    122.65  3.000
 Q26  C10   C6   C5    119.77  3.000
 Q26  C10   C6   C1    124.95  3.000
 Q26  C5    C6   C1    115.27  3.000
 Q26  H7    C7   C8    120.53  3.000
 Q26  H7    C7   C5    117.96  3.000
 Q26  C8    C7   C5    121.51  3.000
 Q26  C13   C8   C9    120.79  3.000
 Q26  C13   C8   C7    119.78  3.000
 Q26  C9    C8   C7    119.39  3.000
 Q26  H9    C9   C10   119.59  3.000
 Q26  H9    C9   C8    120.24  3.000
 Q26  C10   C9   C8    120.16  3.000
 Q26  H10   C10  C9    118.23  3.000
 Q26  H10   C10  C6    120.92  3.000
 Q26  C9    C10  C6    120.84  3.000
 Q26  HN1A  N11  HN11  117.22  3.000
 Q26  HN1A  N11  C1    122.69  3.000
 Q26  HN11  N11  C1    119.17  3.000
 Q26  HN1B  N12  HN12  116.92  3.000
 Q26  HN1B  N12  C3    118.36  3.000
 Q26  HN12  N12  C3    118.71  3.000
 Q26  C18   C13  C14   118.87  3.000
 Q26  C18   C13  C8    121.45  3.000
 Q26  C14   C13  C8    119.67  3.000
 Q26  H14   C14  C15   119.50  3.000
 Q26  H14   C14  C13   118.10  3.000
 Q26  C15   C14  C13   122.40  3.000
 Q26  C22   C15  C16   121.47  3.000
 Q26  C22   C15  C14   120.95  3.000
 Q26  C16   C15  C14   117.59  3.000
 Q26  H16   C16  C17   118.42  3.000
 Q26  H16   C16  C15   120.20  3.000
 Q26  C17   C16  C15   121.37  3.000
 Q26  H17   C17  C18   121.02  3.000
 Q26  H17   C17  C16   118.65  3.000
 Q26  C18   C17  C16   120.33  3.000
 Q26  O19   C18  C17   124.07  3.000
 Q26  O19   C18  C13   116.49  3.000
 Q26  C17   C18  C13   119.43  3.000
 Q26  C20   O19  C18   119.49  3.000
 Q26  H20A  C20  H20   107.63  3.000
 Q26  H20A  C20  C21   110.46  3.000
 Q26  H20   C20  C21   110.56  3.000
 Q26  H20A  C20  O19   110.14  3.000
 Q26  H20   C20  O19   110.19  3.000
 Q26  C21   C20  O19   107.87  3.000
 Q26  H21B  C21  H21A  107.95  3.000
 Q26  H21B  C21  H21   108.67  3.000
 Q26  H21A  C21  H21   108.00  3.000
 Q26  H21B  C21  C20   111.33  3.000
 Q26  H21A  C21  C20   109.34  3.000
 Q26  H21   C21  C20   111.44  3.000
 Q26  C27   C22  C23   118.26  3.000
 Q26  C27   C22  C15   120.54  3.000
 Q26  C23   C22  C15   121.19  3.000
 Q26  H23   C23  C24   119.33  3.000
 Q26  H23   C23  C22   120.02  3.000
 Q26  C24   C23  C22   120.63  3.000
 Q26  H24   C24  C25   119.50  3.000
 Q26  H24   C24  C23   119.65  3.000
 Q26  C25   C24  C23   120.83  3.000
 Q26  H25   C25  C26   120.47  3.000
 Q26  H25   C25  C24   120.53  3.000
 Q26  C26   C25  C24   118.99  3.000
 Q26  N28   C26  C27   119.80  3.000
 Q26  N28   C26  C25   119.91  3.000
 Q26  C27   C26  C25   120.28  3.000
 Q26  H27   C27  C26   118.89  3.000
 Q26  H27   C27  C22   120.12  3.000
 Q26  C26   C27  C22   120.98  3.000
 Q26  HN28  N28  S29   111.18  3.000
 Q26  HN28  N28  C26   114.36  3.000
 Q26  S29   N28  C26   119.41  3.000
 Q26  C32   S29  O31   108.23  3.000
 Q26  C32   S29  O30   108.94  3.000
 Q26  O31   S29  O30   119.62  3.000
 Q26  C32   S29  N28   106.10  3.000
 Q26  O31   S29  N28   107.50  3.000
 Q26  O30   S29  N28   105.66  3.000
 Q26  H32B  C32  H32A  109.77  3.000
 Q26  H32B  C32  H32   110.47  3.000
 Q26  H32A  C32  H32   110.01  3.000
 Q26  H32B  C32  S29   109.54  3.000
 Q26  H32A  C32  S29   107.79  3.000
 Q26  H32   C32  S29   109.22  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
 Q26  CONST_01  N4    C3   N2   C1     0.00   0.0  0
 Q26  CONST_02  N4    C5   C6   C1     0.00   0.0  0
 Q26  CONST_03  C7    C5   C6   C1   180.00   0.0  0
 Q26  CONST_04  C9    C10  C6   C1   180.00   0.0  0
 Q26  CONST_05  C5    C6   C1   N2     0.00   0.0  0
 Q26  CONST_06  C10   C6   C1   N2   180.00   0.0  0
 Q26  CONST_07  C5    N4   C3   N2     0.00   0.0  0
 Q26  CONST_08  C6    C1   N2   C3     0.00   0.0  0
 Q26  CONST_09  C6    C5   N4   C3     0.00   0.0  0
 Q26  CONST_10  C7    C5   N4   C3   180.00   0.0  0
 Q26  CONST_11  C10   C6   C5   N4   180.00   0.0  0
 Q26  CONST_12  C8    C7   C5   N4   180.00   0.0  0
 Q26  CONST_13  C9    C10  C6   C5     0.00   0.0  0
 Q26  CONST_14  C9    C8   C7   C5     0.00   0.0  0
 Q26  CONST_15  C13   C8   C7   C5   180.00   0.0  0
 Q26  CONST_16  C8    C7   C5   C6     0.00   0.0  0
 Q26  CONST_17  C8    C9   C10  C6     0.00   0.0  0
 Q26  CONST_18  C10   C6   C5   C7     0.00   0.0  0
 Q26  CONST_19  C10   C9   C8   C7     0.00   0.0  0
 Q26  CONST_22  C15   C14  C13  C8   180.00   0.0  0
 Q26  CONST_23  C17   C18  C13  C8   180.00   0.0  0
 Q26  CONST_26  C13   C8   C9   C10  180.00   0.0  0
 Q26  CONST_27  C16   C15  C14  C13    0.00   0.0  0
 Q26  CONST_28  C22   C15  C14  C13  180.00   0.0  0
 Q26  CONST_29  C16   C17  C18  C13    0.00   0.0  0
 Q26  CONST_30  C17   C18  C13  C14    0.00   0.0  0
 Q26  CONST_31  C17   C16  C15  C14    0.00   0.0  0
 Q26  CONST_34  C18   C13  C14  C15    0.00   0.0  0
 Q26  CONST_35  C18   C17  C16  C15    0.00   0.0  0
 Q26  CONST_36  C24   C23  C22  C15  180.00   0.0  0
 Q26  CONST_37  C26   C27  C22  C15  180.00   0.0  0
 Q26  CONST_40  C22   C15  C16  C17  180.00   0.0  0
 Q26  CONST_41  C25   C24  C23  C22    0.00   0.0  0
 Q26  CONST_42  C25   C26  C27  C22    0.00   0.0  0
 Q26  CONST_43  C26   C27  C22  C23    0.00   0.0  0
 Q26  CONST_44  C26   C25  C24  C23    0.00   0.0  0
 Q26  CONST_45  C27   C22  C23  C24    0.00   0.0  0
 Q26  CONST_46  C27   C26  C25  C24    0.00   0.0  0
 Q26  CONST_47  N12   C3   N2   C1   180.00   0.0  0
 Q26  CONST_48  N11   C1   N2   C3   180.00   0.0  0
 Q26  CONST_49  N12   C3   N4   C5   180.00   0.0  0
 Q26  CONST_50  N11   C1   C6   C5   180.00   0.0  0
 Q26  CONST_51  O19   C18  C13  C8     0.00   0.0  0
 Q26  CONST_52  N11   C1   C6   C10    0.00   0.0  0
 Q26  CONST_53  O19   C18  C13  C14  180.00   0.0  0
 Q26  CONST_54  O19   C18  C17  C16  180.00   0.0  0
 Q26  CONST_55  N28   C26  C27  C22  180.00   0.0  0
 Q26  CONST_56  N28   C26  C25  C24  180.00   0.0  0
 Q26  CONST_57  H10   C10  C6   C1     0.00   0.0  0
 Q26  CONST_58  H7    C7   C5   N4     0.00   0.0  0
 Q26  CONST_59  H9    C9   C10  C6   180.00   0.0  0
 Q26  CONST_60  H14   C14  C13  C8     0.00   0.0  0
 Q26  CONST_61  H17   C17  C18  C13  180.00   0.0  0
 Q26  CONST_62  H16   C16  C15  C14  180.00   0.0  0
 Q26  CONST_63  H23   C23  C22  C15    0.00   0.0  0
 Q26  CONST_64  H27   C27  C22  C15    0.00   0.0  0
 Q26  CONST_65  H24   C24  C23  C22  180.00   0.0  0
 Q26  CONST_66  H25   C25  C24  C23  180.00   0.0  0
 Q26  CONST_69  HN11  N11  C1   N2     0.00   0.0  0
 Q26  CONST_70  HN1A  N11  C1   N2   180.00   0.0  0
 Q26  CONST_71  HN12  N12  C3   N2     0.00   0.0  0
 Q26  CONST_72  HN1B  N12  C3   N2   180.00   0.0  0
 Q26  Var_01    C21   C20  O19  C18  179.27  30.0  3
 Q26  Var_02    O30   S29  N28  C26  179.03  30.0  3
 Q26  Var_03    H21   C21  C20  O19   61.15  30.0  3
 Q26  Var_04    H32   C32  S29  N28   60.84  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
 Q26  plan-1  C8    0.020
 Q26  plan-1  C13   0.020
 Q26  plan-1  C14   0.020
 Q26  plan-1  C15   0.020
 Q26  plan-1  C16   0.020
 Q26  plan-1  C17   0.020
 Q26  plan-1  C18   0.020
 Q26  plan-1  O19   0.020
 Q26  plan-1  C22   0.020
 Q26  plan-1  H14   0.020
 Q26  plan-1  H16   0.020
 Q26  plan-1  H17   0.020
 Q26  plan-2  C15   0.020
 Q26  plan-2  C22   0.020
 Q26  plan-2  C23   0.020
 Q26  plan-2  C24   0.020
 Q26  plan-2  C25   0.020
 Q26  plan-2  C26   0.020
 Q26  plan-2  C27   0.020
 Q26  plan-2  N28   0.020
 Q26  plan-2  H23   0.020
 Q26  plan-2  H24   0.020
 Q26  plan-2  H25   0.020
 Q26  plan-2  H27   0.020
 Q26  plan-3  C1    0.020
 Q26  plan-3  N2    0.020
 Q26  plan-3  C3    0.020
 Q26  plan-3  N4    0.020
 Q26  plan-3  C5    0.020
 Q26  plan-3  C6    0.020
 Q26  plan-3  C7    0.020
 Q26  plan-3  C8    0.020
 Q26  plan-3  C9    0.020
 Q26  plan-3  C10   0.020
 Q26  plan-3  N11   0.020
 Q26  plan-3  N12   0.020
 Q26  plan-3  C13   0.020
 Q26  plan-3  H7    0.020
 Q26  plan-3  H9    0.020
 Q26  plan-3  H10   0.020
 Q26  plan-4  C1    0.020
 Q26  plan-4  N11   0.020
 Q26  plan-4  HN11  0.020
 Q26  plan-4  HN1A  0.020
 Q26  plan-5  C3    0.020
 Q26  plan-5  N12   0.020
 Q26  plan-5  HN12  0.020
 Q26  plan-5  HN1B  0.020
 Q26  plan-6  C26   0.020
 Q26  plan-6  N28   0.020
 Q26  plan-6  S29   0.020
 Q26  plan-6  HN28  0.020

