# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 12:53:42 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-(4-methoxyphenyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 08C  08C  2-(4-methoxyphenyl)quinazolin-4(3H)-one  ligand  31  19  .  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_08C
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
 08C  O1    O  O     0  -0.452  -2.5092  -2.7450  -0.3460
 08C  C13   C  CR6   0   0.537  -2.1079  -1.6042  -0.2036
 08C  N1    N  NR16  0  -0.731  -0.7600  -1.3206  -0.1935
 08C  C6    C  CR6   0   0.496  -0.2283  -0.0716  -0.0354
 08C  C3    C  CR6   0  -0.010   1.2357   0.0531  -0.0362
 08C  C4    C  CR16  0  -0.255   1.8138   1.2968  -0.3143
 08C  C5    C  CR16  0  -0.326   3.1809   1.4560  -0.3325
 08C  C     C  CR6   0   0.392   4.0229   0.3708  -0.0629
 08C  O     O  O2    0  -0.461   5.3382   0.6135  -0.1083
 08C  C1    C  CR16  0  -0.369   3.4604  -0.8701   0.2308
 08C  C2    C  CR16  0  -0.280   2.0818  -1.0170   0.2397
 08C  N     N  N     0  -0.478  -0.9604   0.9792   0.1040
 08C  C7    C  CR66  0   0.266  -2.3234   0.8287   0.0920
 08C  C8    C  CR66  0  -0.109  -2.9451  -0.4231  -0.0461
 08C  C12   C  CR16  0  -0.323  -3.1283   1.9695   0.2299
 08C  C11   C  CR16  0  -0.237  -4.5008   1.8531   0.2271
 08C  C10   C  CR16  0  -0.262  -5.1138   0.6022   0.0876
 08C  C9    C  CR16  0  -0.276  -4.3386  -0.5284  -0.0482
 08C  CAA   C  CH3   0  -0.441   6.2367  -0.4556   0.1302
 08C  H1    H  HNR6  0   0.430  -0.1428  -2.1056  -0.3548
 08C  H4    H  HCR6  0   0.264   1.1773   2.1443  -0.5290
 08C  H2    H  HCR6  0   0.263   1.6908  -1.9934   0.4974
 08C  H5    H  HCR6  0   0.272   3.6128   2.4214  -0.5633
 08C  HA    H  HCR6  0   0.290   4.0734  -1.7310   0.4581
 08C  HAA1  H  HCH3  0   0.234   6.1285  -0.8601   1.1392
 08C  HAA2  H  HCH3  0   0.234   6.1039  -1.2635  -0.5929
 08C  HAA3  H  HCH3  0   0.265   7.2371  -0.0454   0.0219
 08C  H12   H  HCR6  0   0.265  -2.6512   2.9348   0.3392
 08C  H9    H  HCR6  0   0.268  -4.8011  -1.5002  -0.1596
 08C  H11   H  HCR6  0   0.269  -5.1131   2.7389   0.3351
 08C  H10   H  HCR6  0   0.266  -6.1925   0.5257   0.0878

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
 08C  O1   C13   double    1.218  0.020  1.218
 08C  C13  N1    single    1.377  0.020  1.377
 08C  C13  C8    single    1.456  0.020  1.456
 08C  N1   C6    single    1.367  0.020  1.367
 08C  C6   C3    single    1.469  0.020  1.469
 08C  C6   N     double    1.288  0.020  1.288
 08C  C3   C4    aromatic  1.399  0.020  1.399
 08C  C3   C2    aromatic  1.392  0.020  1.392
 08C  C4   C5    aromatic  1.376  0.020  1.376
 08C  C5   C     aromatic  1.400  0.020  1.400
 08C  C    O     single    1.338  0.020  1.338
 08C  C    C1    aromatic  1.394  0.020  1.394
 08C  O    CAA   single    1.417  0.020  1.417
 08C  C1   C2    aromatic  1.387  0.020  1.387
 08C  N    C7    single    1.371  0.020  1.371
 08C  C7   C8    aromatic  1.404  0.020  1.404
 08C  C7   C12   aromatic  1.403  0.020  1.403
 08C  C8   C9    aromatic  1.397  0.020  1.397
 08C  C12  C11   aromatic  1.377  0.020  1.377
 08C  C11  C10   aromatic  1.400  0.020  1.400
 08C  C10  C9    aromatic  1.378  0.020  1.378
 08C  N1   H1    single    0.860  0.020  1.020
 08C  C4   H4    single    0.930  0.020  1.080
 08C  C2   H2    single    0.930  0.020  1.080
 08C  C5   H5    single    0.930  0.020  1.080
 08C  C1   HA    single    0.930  0.020  1.080
 08C  CAA  HAA1  single    0.970  0.020  1.090
 08C  CAA  HAA2  single    0.970  0.020  1.090
 08C  CAA  HAA3  single    0.970  0.020  1.090
 08C  C12  H12   single    0.930  0.020  1.080
 08C  C9   H9    single    0.930  0.020  1.080
 08C  C11  H11   single    0.930  0.020  1.080
 08C  C10  H10   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
 08C  C8    C13  N1    113.25  3.000
 08C  C8    C13  O1    125.66  3.000
 08C  N1    C13  O1    121.08  3.000
 08C  H1    N1   C6    119.36  3.000
 08C  H1    N1   C13   115.85  3.000
 08C  C6    N1   C13   124.73  3.000
 08C  N     C6   C3    119.81  3.000
 08C  N     C6   N1    122.47  3.000
 08C  C3    C6   N1    117.73  3.000
 08C  C2    C3   C4    118.14  3.000
 08C  C2    C3   C6    122.70  3.000
 08C  C4    C3   C6    119.15  3.000
 08C  H4    C4   C5    119.43  3.000
 08C  H4    C4   C3    119.53  3.000
 08C  C5    C4   C3    121.04  3.000
 08C  H5    C5   C     119.50  3.000
 08C  H5    C5   C4    120.15  3.000
 08C  C     C5   C4    120.35  3.000
 08C  C1    C    O     124.42  3.000
 08C  C1    C    C5    119.21  3.000
 08C  O     C    C5    116.37  3.000
 08C  CAA   O    C     118.73  3.000
 08C  HA    C1   C2    118.56  3.000
 08C  HA    C1   C     121.64  3.000
 08C  C2    C1   C     119.80  3.000
 08C  H2    C2   C1    117.13  3.000
 08C  H2    C2   C3    121.40  3.000
 08C  C1    C2   C3    121.45  3.000
 08C  C7    N    C6    118.32  3.000
 08C  C12   C7   C8    118.71  3.000
 08C  C12   C7   N     118.70  3.000
 08C  C8    C7   N     122.59  3.000
 08C  C9    C8   C7    120.58  3.000
 08C  C9    C8   C13   120.80  3.000
 08C  C7    C8   C13   118.62  3.000
 08C  H12   C12  C11   120.98  3.000
 08C  H12   C12  C7    118.83  3.000
 08C  C11   C12  C7    120.19  3.000
 08C  H11   C11  C10   119.57  3.000
 08C  H11   C11  C12   119.63  3.000
 08C  C10   C11  C12   120.80  3.000
 08C  H10   C10  C9    120.21  3.000
 08C  H10   C10  C11   120.00  3.000
 08C  C9    C10  C11   119.78  3.000
 08C  H9    C9   C10   120.45  3.000
 08C  H9    C9   C8    119.61  3.000
 08C  C10   C9   C8    119.94  3.000
 08C  HAA3  CAA  HAA2  108.98  3.000
 08C  HAA3  CAA  HAA1  108.85  3.000
 08C  HAA2  CAA  HAA1  108.99  3.000
 08C  HAA3  CAA  O     106.39  3.000
 08C  HAA2  CAA  O     111.69  3.000
 08C  HAA1  CAA  O     111.84  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
 08C  CONST_01  C     C5   C4   C3     0.00   0.0  0
 08C  CONST_02  C     C1   C2   C3     0.00   0.0  0
 08C  CONST_03  C1    C2   C3   C4     0.00   0.0  0
 08C  CONST_04  C1    C    C5   C4     0.00   0.0  0
 08C  CONST_05  C2    C3   C4   C5     0.00   0.0  0
 08C  CONST_06  C2    C1   C    C5     0.00   0.0  0
 08C  CONST_07  C10   C9   C8   C7     0.00   0.0  0
 08C  CONST_08  C10   C11  C12  C7     0.00   0.0  0
 08C  CONST_09  C11   C12  C7   C8     0.00   0.0  0
 08C  CONST_10  C11   C10  C9   C8     0.00   0.0  0
 08C  CONST_11  C9    C8   C7   C12    0.00   0.0  0
 08C  CONST_12  C9    C10  C11  C12    0.00   0.0  0
 08C  CONST_13  C5    C4   C3   C6   180.00   0.0  0
 08C  CONST_14  C1    C2   C3   C6   180.00   0.0  0
 08C  CONST_15  C3    C6   N1   C13  180.00   0.0  0
 08C  CONST_16  N     C6   N1   C13    0.00   0.0  0
 08C  CONST_17  C7    N    C6   N1     0.00   0.0  0
 08C  CONST_18  C8    C13  N1   C6     0.00   0.0  0
 08C  CONST_19  C7    N    C6   C3   180.00   0.0  0
 08C  CONST_20  O     C    C5   C4   180.00   0.0  0
 08C  CONST_21  C2    C1   C    O    180.00   0.0  0
 08C  CONST_22  C6    N1   C13  O1   180.00   0.0  0
 08C  CONST_23  H9    C9   C8   C13    0.00   0.0  0
 08C  CONST_24  H4    C4   C3   C6     0.00   0.0  0
 08C  CONST_25  H2    C2   C3   C6     0.00   0.0  0
 08C  CONST_26  H5    C5   C4   C3   180.00   0.0  0
 08C  CONST_27  HA    C1   C2   C3   180.00   0.0  0
 08C  CONST_28  H12   C12  C7   N      0.00   0.0  0
 08C  CONST_29  H11   C11  C12  C7   180.00   0.0  0
 08C  CONST_30  H10   C10  C9   C8   180.00   0.0  0
 08C  CONST_31  H1    N1   C6   C3     0.00   0.0  0
 08C  Var_01    C4    C3   C6   N1   159.34  30.0  2
 08C  Var_02    HAA1  CAA  O    C    -62.58  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
 08C  plan-1  C6   0.020
 08C  plan-1  C3   0.020
 08C  plan-1  C4   0.020
 08C  plan-1  C5   0.020
 08C  plan-1  C    0.020
 08C  plan-1  O    0.020
 08C  plan-1  C1   0.020
 08C  plan-1  C2   0.020
 08C  plan-1  H4   0.020
 08C  plan-1  H2   0.020
 08C  plan-1  H5   0.020
 08C  plan-1  HA   0.020
 08C  plan-2  O1   0.020
 08C  plan-2  C13  0.020
 08C  plan-2  N1   0.020
 08C  plan-2  C6   0.020
 08C  plan-2  C3   0.020
 08C  plan-2  N    0.020
 08C  plan-2  C7   0.020
 08C  plan-2  C8   0.020
 08C  plan-2  C12  0.020
 08C  plan-2  C11  0.020
 08C  plan-2  C10  0.020
 08C  plan-2  C9   0.020
 08C  plan-2  H1   0.020
 08C  plan-2  H12  0.020
 08C  plan-2  H9   0.020
 08C  plan-2  H11  0.020
 08C  plan-2  H10  0.020

