# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 04:38:48 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methylpyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(C(=O)N(C=C1)c2ccc3c(NCC3(C)C)c2)c4ccc5nc(N)ncc5c4
#
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
 C19  C19  3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methylpyridin-2(1H)-one  ligand  53  30  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C19
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
 C19  N1    N  N     0  -0.443   5.7621   2.3985  -0.7751
 C19  C2    C  CR16  0  -0.024   4.6302   1.8317  -1.0633
 C19  C3    C  CR66  0   0.004   4.0894   0.7589  -0.3179
 C19  C4    C  CR66  0   0.266   4.8702   0.3288   0.7771
 C19  N5    N  N     0  -0.496   6.0481   0.9141   1.0749
 C19  C6    C  CR6   0   0.528   6.4368   1.9069   0.3055
 C19  C8    C  CR16  0  -0.337   2.8626   0.1454  -0.6224
 C19  C9    C  CR6   0   0.048   2.3993  -0.9003   0.1396
 C19  C10   C  CR16  0  -0.266   3.1807  -1.3224   1.2426
 C19  C11   C  CR16  0  -0.311   4.3794  -0.7387   1.5587
 C19  N15   N  NH2   0  -0.821   7.5890   2.5394   0.5953
 C19  C16   C  CR6   0  -0.221   1.1184  -1.5735  -0.1627
 C19  C17   C  CR6   0   0.543  -0.0701  -0.7447  -0.1320
 C19  N18   N  NR6   0  -0.615  -1.2678  -1.4075  -0.3752
 C19  C19   C  CR16  0   0.046  -1.3384  -2.7366  -0.6432
 C19  C20   C  CR16  0  -0.427  -0.2268  -3.5037  -0.6871
 C19  C21   C  CR6   0   0.204   1.0426  -2.9140  -0.4443
 C19  C22   C  CH3   0  -0.744   2.2490  -3.7998  -0.5168
 C19  O26   O  O     0  -0.489  -0.0762   0.4607   0.0913
 C19  C27   C  CR6   0   0.273  -2.4791  -0.6436  -0.3573
 C19  C28   C  CR16  0  -0.284  -3.0004  -0.1830  -1.5544
 C19  C29   C  CR16  0  -0.355  -4.1928   0.5447  -1.5430
 C19  C30   C  CR56  0   0.099  -4.8199   0.8017  -0.3448
 C19  C31   C  CR56  0   0.344  -4.2808   0.3228   0.8551
 C19  C32   C  CR16  0  -0.353  -3.1010  -0.4076   0.8644
 C19  C36   C  CR5   0  -0.155  -6.1242   1.5055  -0.0436
 C19  C37   C  CH2   0  -0.261  -5.9785   1.7323   1.4780
 C19  N38   N  NR15  0  -0.684  -5.0928   0.6583   1.9154
 C19  C41   C  CH3   0  -0.632  -7.2905   0.5550  -0.3358
 C19  C45   C  CH3   0  -0.648  -6.3072   2.8162  -0.7967
 C19  H2    H  HCR6  0   0.277   4.0864   2.2148  -1.9228
 C19  H8    H  HCR6  0   0.255   2.2992   0.4997  -1.4776
 C19  H10   H  HCR6  0   0.259   2.8126  -2.1333   1.8595
 C19  H11   H  HCR6  0   0.258   4.9556  -1.0816   2.4080
 C19  HN15  H  HNH2  0   0.397   8.2176   2.1284   1.2634
 C19  HN1A  H  HNH2  0   0.398   7.9819   3.1724  -0.0791
 C19  H19   H  HCR6  0   0.311  -2.3282  -3.1318  -0.8211
 C19  H20   H  HCR6  0   0.272  -0.3138  -4.5567  -0.9116
 C19  H22   H  HCH3  0   0.263   2.4000  -4.3192   0.4318
 C19  H22A  H  HCH3  0   0.260   2.1128  -4.5635  -1.2818
 C19  H22B  H  HCH3  0   0.256   3.1595  -3.2470  -0.7387
 C19  H28   H  HCR6  0   0.257  -2.4846  -0.3831  -2.4842
 C19  H29   H  HCR6  0   0.250  -4.6086   0.9063  -2.4763
 C19  H32   H  HCR6  0   0.262  -2.6693  -0.7804   1.7848
 C19  H37   H  HCH2  0   0.230  -5.5338   2.7165   1.6726
 C19  H37A  H  HCH2  0   0.237  -6.9371   1.6916   1.9978
 C19  HN38  H  HNR5  0   0.379  -4.6629   0.7591   2.8220
 C19  H41   H  HCH3  0   0.233  -7.2013  -0.3718   0.2339
 C19  H41A  H  HCH3  0   0.229  -8.2416   1.0213  -0.0703
 C19  H41B  H  HCH3  0   0.231  -7.3255   0.2969  -1.3953
 C19  H45   H  HCH3  0   0.232  -6.4082   2.6455  -1.8698
 C19  H45A  H  HCH3  0   0.234  -7.2111   3.3286  -0.4616
 C19  H45B  H  HCH3  0   0.232  -5.4612   3.4865  -0.6400

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
 C19  C6   N1    aromatic  1.366  0.020  1.366
 C19  N1   C2    aromatic  1.298  0.020  1.298
 C19  C3   C2    aromatic  1.414  0.020  1.414
 C19  C2   H2    single    0.930  0.020  1.080
 C19  C4   C3    aromatic  1.412  0.020  1.412
 C19  C3   C8    aromatic  1.405  0.020  1.405
 C19  C11  C4    aromatic  1.411  0.020  1.411
 C19  N5   C4    aromatic  1.349  0.020  1.349
 C19  N5   C6    aromatic  1.315  0.020  1.315
 C19  N15  C6    single    1.346  0.020  1.346
 C19  C9   C8    aromatic  1.374  0.020  1.374
 C19  C8   H8    single    0.930  0.020  1.080
 C19  C10  C9    aromatic  1.416  0.020  1.416
 C19  C9   C16   single    1.478  0.020  1.478
 C19  C11  C10   aromatic  1.370  0.020  1.370
 C19  C10  H10   single    0.930  0.020  1.080
 C19  C11  H11   single    0.930  0.020  1.080
 C19  N15  HN15  single    0.890  0.020  1.040
 C19  N15  HN1A  single    0.890  0.020  1.040
 C19  C16  C21   double    1.372  0.020  1.372
 C19  C16  C17   single    1.449  0.020  1.449
 C19  O26  C17   double    1.226  0.020  1.226
 C19  C17  N18   single    1.390  0.020  1.390
 C19  C19  N18   single    1.358  0.020  1.358
 C19  N18  C27   single    1.432  0.020  1.432
 C19  C20  C19   double    1.351  0.020  1.351
 C19  C19  H19   single    0.930  0.020  1.080
 C19  C21  C20   single    1.421  0.020  1.421
 C19  C20  H20   single    0.930  0.020  1.080
 C19  C22  C21   single    1.498  0.020  1.498
 C19  C22  H22   single    0.970  0.020  1.090
 C19  C22  H22A  single    0.970  0.020  1.090
 C19  C22  H22B  single    0.970  0.020  1.090
 C19  C28  C27   aromatic  1.385  0.020  1.385
 C19  C27  C32   aromatic  1.391  0.020  1.391
 C19  C28  C29   aromatic  1.397  0.020  1.397
 C19  C28  H28   single    0.930  0.020  1.080
 C19  C29  C30   aromatic  1.377  0.020  1.377
 C19  C29  H29   single    0.930  0.020  1.080
 C19  C30  C36   single    1.512  0.020  1.512
 C19  C30  C31   aromatic  1.400  0.020  1.400
 C19  C32  C31   aromatic  1.388  0.020  1.388
 C19  C31  N38   single    1.377  0.020  1.377
 C19  C32  H32   single    0.930  0.020  1.080
 C19  C41  C36   single    1.533  0.020  1.533
 C19  C36  C45   single    1.523  0.020  1.523
 C19  C36  C37   single    1.545  0.020  1.545
 C19  N38  C37   single    1.459  0.020  1.459
 C19  C37  H37   single    0.970  0.020  1.090
 C19  C37  H37A  single    0.970  0.020  1.090
 C19  N38  HN38  single    0.890  0.020  1.040
 C19  C41  H41   single    0.970  0.020  1.090
 C19  C41  H41A  single    0.970  0.020  1.090
 C19  C41  H41B  single    0.970  0.020  1.090
 C19  C45  H45   single    0.970  0.020  1.090
 C19  C45  H45A  single    0.970  0.020  1.090
 C19  C45  H45B  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
 C19  C6    N1   C2    116.70  3.000
 C19  H2    C2   C3    119.54  3.000
 C19  H2    C2   N1    117.25  3.000
 C19  C3    C2   N1    123.21  3.000
 C19  C8    C3   C4    121.20  3.000
 C19  C8    C3   C2    123.43  3.000
 C19  C4    C3   C2    115.37  3.000
 C19  C11   C4   N5    120.65  3.000
 C19  N5    C4   C3    121.47  3.000
 C19  C11   C4   C3    117.87  3.000
 C19  C6    N5   C4    117.17  3.000
 C19  N15   C6   N5    118.81  3.000
 C19  N15   C6   N1    115.10  3.000
 C19  N5    C6   N1    126.07  3.000
 C19  H8    C8   C9    120.73  3.000
 C19  H8    C8   C3    118.84  3.000
 C19  C9    C8   C3    120.42  3.000
 C19  C16   C9   C10   120.11  3.000
 C19  C16   C9   C8    121.68  3.000
 C19  C10   C9   C8    118.21  3.000
 C19  H10   C10  C11   119.00  3.000
 C19  H10   C10  C9    118.63  3.000
 C19  C11   C10  C9    122.37  3.000
 C19  H11   C11  C10   120.79  3.000
 C19  H11   C11  C4    119.29  3.000
 C19  C10   C11  C4    119.92  3.000
 C19  HN1A  N15  HN15  117.33  3.000
 C19  HN1A  N15  C6    119.09  3.000
 C19  HN15  N15  C6    119.10  3.000
 C19  C21   C16  C17   121.19  3.000
 C19  C17   C16  C9    116.48  3.000
 C19  C21   C16  C9    122.33  3.000
 C19  O26   C17  N18   119.76  3.000
 C19  N18   C17  C16   115.47  3.000
 C19  O26   C17  C16   124.77  3.000
 C19  C27   N18  C19   118.73  3.000
 C19  C27   N18  C17   118.17  3.000
 C19  C19   N18  C17   123.09  3.000
 C19  H19   C19  C20   122.72  3.000
 C19  H19   C19  N18   115.99  3.000
 C19  C20   C19  N18   121.29  3.000
 C19  H20   C20  C21   120.80  3.000
 C19  H20   C20  C19   119.60  3.000
 C19  C21   C20  C19   119.60  3.000
 C19  C22   C21  C20   117.76  3.000
 C19  C22   C21  C16   122.89  3.000
 C19  C20   C21  C16   119.34  3.000
 C19  H22B  C22  H22A  108.52  3.000
 C19  H22B  C22  H22   107.65  3.000
 C19  H22A  C22  H22   107.09  3.000
 C19  H22B  C22  C21   112.54  3.000
 C19  H22A  C22  C21   110.34  3.000
 C19  H22   C22  C21   110.51  3.000
 C19  C32   C27  C28   122.32  3.000
 C19  C32   C27  N18   118.66  3.000
 C19  C28   C27  N18   119.02  3.000
 C19  H28   C28  C29   120.68  3.000
 C19  H28   C28  C27   120.14  3.000
 C19  C29   C28  C27   119.18  3.000
 C19  H29   C29  C30   120.83  3.000
 C19  H29   C29  C28   119.62  3.000
 C19  C30   C29  C28   119.55  3.000
 C19  C36   C30  C31   108.70  3.000
 C19  C31   C30  C29   120.45  3.000
 C19  C36   C30  C29   130.78  3.000
 C19  N38   C31  C32   128.64  3.000
 C19  N38   C31  C30   110.46  3.000
 C19  C32   C31  C30   120.88  3.000
 C19  H32   C32  C31   121.73  3.000
 C19  H32   C32  C27   120.66  3.000
 C19  C31   C32  C27   117.61  3.000
 C19  C45   C36  C41   110.37  3.000
 C19  C45   C36  C37   111.84  3.000
 C19  C41   C36  C37   110.52  3.000
 C19  C37   C36  C30   100.55  3.000
 C19  C45   C36  C30   113.94  3.000
 C19  C41   C36  C30   109.25  3.000
 C19  H37A  C37  H37   107.76  3.000
 C19  H37A  C37  N38   111.28  3.000
 C19  H37   C37  N38   111.16  3.000
 C19  H37A  C37  C36   112.38  3.000
 C19  H37   C37  C36   110.15  3.000
 C19  N38   C37  C36   104.14  3.000
 C19  HN38  N38  C37   117.04  3.000
 C19  HN38  N38  C31   117.73  3.000
 C19  C37   N38  C31   107.84  3.000
 C19  H41B  C41  H41A  108.00  3.000
 C19  H41B  C41  H41   107.98  3.000
 C19  H41A  C41  H41   107.87  3.000
 C19  H41B  C41  C36   110.87  3.000
 C19  H41A  C41  C36   110.58  3.000
 C19  H41   C41  C36   111.40  3.000
 C19  H45B  C45  H45A  108.04  3.000
 C19  H45B  C45  H45   108.01  3.000
 C19  H45A  C45  H45   107.37  3.000
 C19  H45B  C45  C36   111.40  3.000
 C19  H45A  C45  C36   110.59  3.000
 C19  H45   C45  C36   111.27  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
 C19  CONST_01  C4    N5   C6   N1      0.00   0.0  0
 C19  CONST_02  C4    C3   C2   N1      0.00   0.0  0
 C19  CONST_03  C8    C3   C2   N1    180.00   0.0  0
 C19  CONST_04  N5    C6   N1   C2      0.00   0.0  0
 C19  CONST_05  C11   C4   C3   C2    180.00   0.0  0
 C19  CONST_06  N5    C4   C3   C2      0.00   0.0  0
 C19  CONST_07  C9    C8   C3   C2    180.00   0.0  0
 C19  CONST_08  C6    N1   C2   C3      0.00   0.0  0
 C19  CONST_09  C10   C11  C4   C3      0.00   0.0  0
 C19  CONST_10  C6    N5   C4   C3      0.00   0.0  0
 C19  CONST_11  C10   C9   C8   C3      0.00   0.0  0
 C19  CONST_12  C9    C8   C3   C4      0.00   0.0  0
 C19  CONST_13  C9    C10  C11  C4      0.00   0.0  0
 C19  CONST_14  C8    C3   C4   N5    180.00   0.0  0
 C19  CONST_15  C10   C11  C4   N5    180.00   0.0  0
 C19  CONST_16  C11   C4   N5   C6    180.00   0.0  0
 C19  CONST_17  C11   C4   C3   C8      0.00   0.0  0
 C19  CONST_18  C11   C10  C9   C8      0.00   0.0  0
 C19  CONST_19  C30   C29  C28  C27     0.00   0.0  0
 C19  CONST_20  C30   C31  C32  C27     0.00   0.0  0
 C19  CONST_21  C31   C32  C27  C28     0.00   0.0  0
 C19  CONST_22  C31   C30  C29  C28     0.00   0.0  0
 C19  CONST_23  C32   C27  C28  C29     0.00   0.0  0
 C19  CONST_24  C32   C31  C30  C29     0.00   0.0  0
 C19  CONST_25  C16   C9   C8   C3    180.00   0.0  0
 C19  CONST_26  C16   C9   C10  C11   180.00   0.0  0
 C19  CONST_27  C29   C28  C27  N18   180.00   0.0  0
 C19  CONST_28  C31   C32  C27  N18   180.00   0.0  0
 C19  CONST_29  C19   N18  C17  C16     0.00   0.0  0
 C19  CONST_30  C27   N18  C17  C16   180.00   0.0  0
 C19  CONST_31  N15   C6   N1   C2    180.00   0.0  0
 C19  CONST_32  N15   C6   N5   C4    180.00   0.0  0
 C19  CONST_33  O26   C17  N18  C19   180.00   0.0  0
 C19  CONST_34  C27   N18  C17  O26     0.00   0.0  0
 C19  CONST_35  H8    C8   C3   C2      0.00   0.0  0
 C19  CONST_36  H11   C11  C4   C3    180.00   0.0  0
 C19  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 C19  CONST_38  H10   C10  C11  C4    180.00   0.0  0
 C19  CONST_39  H28   C28  C27  N18     0.00   0.0  0
 C19  CONST_40  H32   C32  C27  N18     0.00   0.0  0
 C19  CONST_41  H29   C29  C28  C27   180.00   0.0  0
 C19  CONST_42  HN15  N15  C6   N1    180.00   0.0  0
 C19  CONST_43  HN1A  N15  C6   N1      0.00   0.0  0
 C19  Var_01    C21   C16  C9   C8    120.73  30.0  2
 C19  Var_02    C28   C27  N18  C17    96.56  30.0  2
 C19  Var_03    C37   C36  C30  C29  -165.87  30.0  1
 C19  Var_04    N38   C37  C36  C30   -26.78  30.0  1
 C19  Var_05    C37   N38  C31  C30   -17.71  30.0  1
 C19  Var_06    C36   C37  N38  C31    28.23  30.0  1
 C19  Var_07    H22   C22  C21  C16    96.46  30.0  3
 C19  Var_08    H41   C41  C36  C30    56.75  30.0  3
 C19  Var_09    H45   C45  C36  C30    66.76  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
 C19  plan-1  C9    0.020
 C19  plan-1  C16   0.020
 C19  plan-1  C17   0.020
 C19  plan-1  N18   0.020
 C19  plan-1  C19   0.020
 C19  plan-1  C20   0.020
 C19  plan-1  C21   0.020
 C19  plan-1  C22   0.020
 C19  plan-1  O26   0.020
 C19  plan-1  C27   0.020
 C19  plan-1  H19   0.020
 C19  plan-1  H20   0.020
 C19  plan-2  N18   0.020
 C19  plan-2  C27   0.020
 C19  plan-2  C28   0.020
 C19  plan-2  C29   0.020
 C19  plan-2  C30   0.020
 C19  plan-2  C31   0.020
 C19  plan-2  C32   0.020
 C19  plan-2  C36   0.020
 C19  plan-2  N38   0.020
 C19  plan-2  H28   0.020
 C19  plan-2  H29   0.020
 C19  plan-2  H32   0.020
 C19  plan-3  N1    0.020
 C19  plan-3  C2    0.020
 C19  plan-3  C3    0.020
 C19  plan-3  C4    0.020
 C19  plan-3  N5    0.020
 C19  plan-3  C6    0.020
 C19  plan-3  C8    0.020
 C19  plan-3  C9    0.020
 C19  plan-3  C10   0.020
 C19  plan-3  C11   0.020
 C19  plan-3  N15   0.020
 C19  plan-3  C16   0.020
 C19  plan-3  H2    0.020
 C19  plan-3  H8    0.020
 C19  plan-3  H10   0.020
 C19  plan-3  H11   0.020
 C19  plan-4  C6    0.020
 C19  plan-4  N15   0.020
 C19  plan-4  HN15  0.020
 C19  plan-4  HN1A  0.020

