# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 22:34:47 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCO)c(C)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
 1K0  1K0  2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one  ligand  49  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1K0
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
 1K0  O1   O  O2    0  -0.466   5.0208   2.8470  -0.6246
 1K0  C1   C  CH3   0  -0.444   6.4361   2.8860  -0.6807
 1K0  C2   C  CR6   0   0.451   4.4024   1.6882  -0.3739
 1K0  C3   C  CR16  0  -0.568   5.0889   0.4882  -0.1543
 1K0  C4   C  CR6   0   0.437   4.3840  -0.6788   0.1045
 1K0  N1   N  NR16  0  -0.727   0.8108  -1.5961   0.4308
 1K0  C5   C  CH3   0  -0.447   6.4052  -1.9080   0.3084
 1K0  O2   O  O2    0  -0.444   4.9900  -1.8462   0.3191
 1K0  C6   C  CR66  0  -0.255   2.9703  -0.6644   0.1477
 1K0  O3   O  O2    0  -0.484  -5.3522  -0.0101   0.2952
 1K0  N2   N  N     0  -0.487   0.9322   0.6645  -0.0714
 1K0  C7   C  CR6   0   0.544   2.1747  -1.8437   0.4372
 1K0  C8   C  CR6   0   0.484   0.2387  -0.3907   0.1760
 1K0  O4   O  OH1   0  -0.667  -7.8370   1.3447   0.2229
 1K0  O5   O  O     0  -0.450   2.5693  -2.9690   0.6845
 1K0  C9   C  CR6   0   0.041  -1.2324  -0.3125   0.1943
 1K0  C18  C  CR16  0  -0.349  -1.8405   0.9025   0.4987
 1K0  C16  C  CR6   0   0.043  -3.2217   1.0274   0.5329
 1K0  C17  C  CH3   0  -0.721  -3.8652   2.3313   0.9025
 1K0  C13  C  CR6   0   0.288  -3.9962  -0.0991   0.2402
 1K0  C14  C  CH2   0  -0.189  -5.9827   0.3876  -0.9200
 1K0  C15  C  CH2   0  -0.183  -7.4746   0.3700  -0.7256
 1K0  C11  C  CR6   0   0.039  -3.4150  -1.3309  -0.0671
 1K0  C12  C  CH3   0  -0.718  -4.2667  -2.5307  -0.3595
 1K0  C10  C  CR16  0  -0.369  -2.0293  -1.4207  -0.0806
 1K0  C19  C  CR66  0   0.305   2.3019   0.5610  -0.0818
 1K0  C20  C  CR16  0  -0.475   3.0172   1.7252  -0.3407
 1K0  H1   H  HCH3  0   0.235   6.8897   2.5973   0.2700
 1K0  H2   H  HCH3  0   0.236   6.8300   2.2470  -1.4742
 1K0  H3   H  HCH3  0   0.267   6.7034   3.9168  -0.8973
 1K0  H4   H  HCR6  0   0.310   6.1674   0.4694  -0.1874
 1K0  H5   H  HNR6  0   0.426   0.2256  -2.3824   0.6798
 1K0  H6   H  HCH3  0   0.268   6.6631  -2.9411   0.5251
 1K0  H7   H  HCH3  0   0.235   6.8183  -1.6384  -0.6663
 1K0  H8   H  HCH3  0   0.236   6.8460  -1.2661   1.0744
 1K0  H9   H  HOH1  0   0.456  -8.7801   1.2622   0.3889
 1K0  H10  H  HCR6  0   0.255  -1.2237   1.7625   0.7265
 1K0  H11  H  HCH3  0   0.249  -4.3114   2.8221   0.0359
 1K0  H12  H  HCH3  0   0.250  -4.6596   2.1932   1.6351
 1K0  H13  H  HCH3  0   0.250  -3.1304   3.0164   1.3219
 1K0  H14  H  HCH2  0   0.230  -5.6492   1.3873  -1.2194
 1K0  H15  H  HCH2  0   0.228  -5.7297  -0.3033  -1.7316
 1K0  H16  H  HCH2  0   0.206  -7.7873  -0.6365  -0.4208
 1K0  H17  H  HCH2  0   0.206  -7.9291   0.5609  -1.7065
 1K0  H18  H  HCH3  0   0.248  -4.8026  -2.4275  -1.3046
 1K0  H19  H  HCH3  0   0.250  -3.6561  -3.4296  -0.4291
 1K0  H20  H  HCH3  0   0.250  -5.0145  -2.6908   0.4170
 1K0  H21  H  HCR6  0   0.255  -1.5853  -2.3742  -0.3427
 1K0  H22  H  HCR6  0   0.265   2.4831   2.6493  -0.5171

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
 1K0  C5   O2   single    1.417  0.020  1.417
 1K0  O2   C4   single    1.333  0.020  1.333
 1K0  C3   C4   aromatic  1.388  0.020  1.388
 1K0  C3   C2   aromatic  1.400  0.020  1.400
 1K0  O1   C2   single    1.337  0.020  1.337
 1K0  O1   C1   single    1.417  0.020  1.417
 1K0  C4   C6   aromatic  1.414  0.020  1.414
 1K0  C2   C20  aromatic  1.386  0.020  1.386
 1K0  C6   C19  aromatic  1.414  0.020  1.414
 1K0  C6   C7   single    1.452  0.020  1.452
 1K0  C20  C19  aromatic  1.391  0.020  1.391
 1K0  O5   C7   double    1.218  0.020  1.218
 1K0  C19  N2   single    1.374  0.020  1.374
 1K0  C7   N1   single    1.386  0.020  1.386
 1K0  N2   C8   double    1.287  0.020  1.287
 1K0  N1   C8   single    1.358  0.020  1.358
 1K0  C8   C9   single    1.473  0.020  1.473
 1K0  C9   C18  aromatic  1.392  0.020  1.392
 1K0  C9   C10  aromatic  1.392  0.020  1.392
 1K0  C18  C16  aromatic  1.387  0.020  1.387
 1K0  C10  C11  aromatic  1.389  0.020  1.389
 1K0  C16  C17  single    1.500  0.020  1.500
 1K0  C16  C13  aromatic  1.398  0.020  1.398
 1K0  C11  C13  aromatic  1.396  0.020  1.396
 1K0  C11  C12  single    1.500  0.020  1.500
 1K0  C13  O3   single    1.360  0.020  1.360
 1K0  O3   C14  single    1.426  0.020  1.426
 1K0  C14  C15  single    1.505  0.020  1.505
 1K0  O4   C15  single    1.407  0.020  1.407
 1K0  C1   H1   single    0.970  0.020  1.090
 1K0  C1   H2   single    0.970  0.020  1.090
 1K0  C1   H3   single    0.970  0.020  1.090
 1K0  C3   H4   single    0.930  0.020  1.080
 1K0  N1   H5   single    0.860  0.020  1.020
 1K0  C5   H6   single    0.970  0.020  1.090
 1K0  C5   H7   single    0.970  0.020  1.090
 1K0  C5   H8   single    0.970  0.020  1.090
 1K0  O4   H9   single    0.850  0.020  0.980
 1K0  C18  H10  single    0.930  0.020  1.080
 1K0  C17  H11  single    0.970  0.020  1.090
 1K0  C17  H12  single    0.970  0.020  1.090
 1K0  C17  H13  single    0.970  0.020  1.090
 1K0  C14  H14  single    0.970  0.020  1.090
 1K0  C14  H15  single    0.970  0.020  1.090
 1K0  C15  H16  single    0.970  0.020  1.090
 1K0  C15  H17  single    0.970  0.020  1.090
 1K0  C12  H18  single    0.970  0.020  1.090
 1K0  C12  H19  single    0.970  0.020  1.090
 1K0  C12  H20  single    0.970  0.020  1.090
 1K0  C10  H21  single    0.930  0.020  1.080
 1K0  C20  H22  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
 1K0  C2   O1   C1   119.55  3.000
 1K0  H3   C1   H2   108.76  3.000
 1K0  H3   C1   H1   108.79  3.000
 1K0  H2   C1   H1   109.14  3.000
 1K0  H3   C1   O1   106.24  3.000
 1K0  H2   C1   O1   111.89  3.000
 1K0  H1   C1   O1   111.90  3.000
 1K0  C20  C2   C3   120.62  3.000
 1K0  C20  C2   O1   116.33  3.000
 1K0  C3   C2   O1   123.05  3.000
 1K0  H4   C3   C4   119.92  3.000
 1K0  H4   C3   C2   120.02  3.000
 1K0  C4   C3   C2   120.06  3.000
 1K0  C6   C4   O2   117.29  3.000
 1K0  C6   C4   C3   120.32  3.000
 1K0  O2   C4   C3   122.38  3.000
 1K0  H5   N1   C8   119.49  3.000
 1K0  H5   N1   C7   115.43  3.000
 1K0  C8   N1   C7   125.01  3.000
 1K0  H8   C5   H7   109.15  3.000
 1K0  H8   C5   H6   108.85  3.000
 1K0  H7   C5   H6   108.83  3.000
 1K0  H8   C5   O2   111.85  3.000
 1K0  H7   C5   O2   111.95  3.000
 1K0  H6   C5   O2   106.09  3.000
 1K0  C5   O2   C4   119.43  3.000
 1K0  C19  C6   C7   118.50  3.000
 1K0  C7   C6   C4   123.06  3.000
 1K0  C19  C6   C4   118.43  3.000
 1K0  C14  O3   C13  115.13  3.000
 1K0  C19  N2   C8   118.49  3.000
 1K0  O5   C7   C6   127.85  3.000
 1K0  O5   C7   N1   119.00  3.000
 1K0  C6   C7   N1   113.15  3.000
 1K0  C9   C8   N2   119.81  3.000
 1K0  C9   C8   N1   117.73  3.000
 1K0  N2   C8   N1   122.47  3.000
 1K0  H9   O4   C15  108.03  3.000
 1K0  C10  C9   C18  119.19  3.000
 1K0  C10  C9   C8   121.79  3.000
 1K0  C18  C9   C8   119.02  3.000
 1K0  H10  C18  C16  119.37  3.000
 1K0  H10  C18  C9   119.37  3.000
 1K0  C16  C18  C9   121.25  3.000
 1K0  C13  C16  C17  120.95  3.000
 1K0  C13  C16  C18  118.29  3.000
 1K0  C17  C16  C18  120.75  3.000
 1K0  H13  C17  H12  108.23  3.000
 1K0  H13  C17  H11  107.39  3.000
 1K0  H12  C17  H11  107.03  3.000
 1K0  H13  C17  C16  110.63  3.000
 1K0  H12  C17  C16  111.61  3.000
 1K0  H11  C17  C16  111.75  3.000
 1K0  C11  C13  C16  121.76  3.000
 1K0  C11  C13  O3   118.79  3.000
 1K0  C16  C13  O3   119.42  3.000
 1K0  H15  C14  H14  107.62  3.000
 1K0  H15  C14  C15  108.50  3.000
 1K0  H14  C14  C15  110.35  3.000
 1K0  H15  C14  O3   110.70  3.000
 1K0  H14  C14  O3   110.67  3.000
 1K0  C15  C14  O3   108.98  3.000
 1K0  H17  C15  H16  106.85  3.000
 1K0  H17  C15  C14  107.04  3.000
 1K0  H16  C15  C14  109.22  3.000
 1K0  H17  C15  O4   112.04  3.000
 1K0  H16  C15  O4   112.00  3.000
 1K0  C14  C15  O4   109.53  3.000
 1K0  C10  C11  C12  120.85  3.000
 1K0  C12  C11  C13  120.81  3.000
 1K0  C10  C11  C13  118.33  3.000
 1K0  H20  C12  H19  108.00  3.000
 1K0  H20  C12  H18  107.09  3.000
 1K0  H19  C12  H18  107.34  3.000
 1K0  H20  C12  C11  111.60  3.000
 1K0  H19  C12  C11  110.76  3.000
 1K0  H18  C12  C11  111.84  3.000
 1K0  H21  C10  C11  117.90  3.000
 1K0  H21  C10  C9   120.89  3.000
 1K0  C11  C10  C9   121.18  3.000
 1K0  C20  C19  N2   116.82  3.000
 1K0  N2   C19  C6   122.36  3.000
 1K0  C20  C19  C6   120.82  3.000
 1K0  H22  C20  C19  119.43  3.000
 1K0  H22  C20  C2   120.82  3.000
 1K0  C19  C20  C2   119.74  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
 1K0  CONST_01  C6   C4   C3   C2      0.00   0.0  0
 1K0  CONST_02  C6   C19  C20  C2      0.00   0.0  0
 1K0  CONST_03  C19  C6   C4   C3      0.00   0.0  0
 1K0  CONST_04  C19  C20  C2   C3      0.00   0.0  0
 1K0  CONST_05  C20  C2   C3   C4      0.00   0.0  0
 1K0  CONST_06  C20  C19  C6   C4      0.00   0.0  0
 1K0  CONST_07  C13  C16  C18  C9      0.00   0.0  0
 1K0  CONST_08  C13  C11  C10  C9      0.00   0.0  0
 1K0  CONST_09  C11  C10  C9   C18     0.00   0.0  0
 1K0  CONST_10  C11  C13  C16  C18     0.00   0.0  0
 1K0  CONST_11  C10  C9   C18  C16     0.00   0.0  0
 1K0  CONST_12  C10  C11  C13  C16     0.00   0.0  0
 1K0  CONST_13  C16  C18  C9   C8    180.00   0.0  0
 1K0  CONST_14  C11  C10  C9   C8    180.00   0.0  0
 1K0  CONST_15  C19  N2   C8   N1      0.00   0.0  0
 1K0  CONST_16  C8   N1   C7   C6      0.00   0.0  0
 1K0  CONST_17  C7   N1   C8   N2      0.00   0.0  0
 1K0  CONST_18  C9   C8   N1   C7    180.00   0.0  0
 1K0  CONST_19  C19  N2   C8   C9    180.00   0.0  0
 1K0  CONST_20  C4   C3   C2   O1    180.00   0.0  0
 1K0  CONST_21  C19  C20  C2   O1    180.00   0.0  0
 1K0  CONST_22  O2   C4   C3   C2    180.00   0.0  0
 1K0  CONST_23  C19  C6   C4   O2    180.00   0.0  0
 1K0  CONST_24  C7   C6   C4   O2      0.00   0.0  0
 1K0  CONST_25  C18  C16  C13  O3    180.00   0.0  0
 1K0  CONST_26  C10  C11  C13  O3    180.00   0.0  0
 1K0  CONST_27  C17  C16  C18  C9    180.00   0.0  0
 1K0  CONST_28  C12  C11  C10  C9    180.00   0.0  0
 1K0  CONST_29  C12  C11  C13  C16   180.00   0.0  0
 1K0  CONST_30  C11  C13  C16  C17   180.00   0.0  0
 1K0  CONST_31  O5   C7   N1   C8    180.00   0.0  0
 1K0  CONST_32  H22  C20  C2   C3    180.00   0.0  0
 1K0  CONST_33  H4   C3   C4   C6    180.00   0.0  0
 1K0  CONST_34  H10  C18  C9   C8      0.00   0.0  0
 1K0  CONST_35  H21  C10  C9   C8      0.00   0.0  0
 1K0  CONST_36  H5   N1   C7   C6    180.00   0.0  0
 1K0  Var_01    C18  C9   C8   N1    153.31  30.0  2
 1K0  Var_02    C3   C2   O1   C1      0.26  30.0  2
 1K0  Var_03    C6   C4   O2   C5   -178.95  30.0  2
 1K0  Var_04    C11  C13  O3   C14   -92.75  30.0  2
 1K0  Var_05    H11  C17  C16  C18   107.38  30.0  2
 1K0  Var_06    H18  C12  C11  C13    68.85  30.0  2
 1K0  Var_07    C15  C14  O3   C13   177.03  30.0  3
 1K0  Var_08    H1   C1   O1   C2    -61.58  30.0  3
 1K0  Var_09    H6   C5   O2   C4    178.80  30.0  3
 1K0  Var_10    O4   C15  C14  O3     65.04  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
 1K0  plan-1  O3   0.020
 1K0  plan-1  C8   0.020
 1K0  plan-1  C9   0.020
 1K0  plan-1  C18  0.020
 1K0  plan-1  C16  0.020
 1K0  plan-1  C17  0.020
 1K0  plan-1  C13  0.020
 1K0  plan-1  C11  0.020
 1K0  plan-1  C12  0.020
 1K0  plan-1  C10  0.020
 1K0  plan-1  H10  0.020
 1K0  plan-1  H21  0.020
 1K0  plan-2  O1   0.020
 1K0  plan-2  C2   0.020
 1K0  plan-2  C3   0.020
 1K0  plan-2  C4   0.020
 1K0  plan-2  N1   0.020
 1K0  plan-2  O2   0.020
 1K0  plan-2  C6   0.020
 1K0  plan-2  N2   0.020
 1K0  plan-2  C7   0.020
 1K0  plan-2  C8   0.020
 1K0  plan-2  O5   0.020
 1K0  plan-2  C9   0.020
 1K0  plan-2  C19  0.020
 1K0  plan-2  C20  0.020
 1K0  plan-2  H4   0.020
 1K0  plan-2  H5   0.020
 1K0  plan-2  H22  0.020

