# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 21:20:21 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc13
#
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
 TNW  TNW  7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one  ligand  38  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TNW
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
 TNW  C1   C   CH3   0  -0.569  38.0192  40.0443  11.9125
 TNW  C2   C   CR6   0   0.538  36.6392  40.7955  13.8244
 TNW  C3   C   CR6   0   0.565  35.1765  42.0413  15.1472
 TNW  C7   C   CR16  0  -0.289  35.5238  45.3697  18.8670
 TNW  C8   C   CR6   0   0.095  35.9294  45.8037  17.6071
 TNW  C9   C   CH3   0  -0.720  36.0865  47.2650  17.3052
 TNW  C10  C   CR16  0  -0.302  36.1629  44.8460  16.6226
 TNW  C11  C   CR66  0   0.408  37.5232  42.0152  15.7316
 TNW  C12  C   CR16  0  -0.273  38.5570  42.3833  16.6001
 TNW  C13  C   CR6   0  -0.035  39.7726  41.7439  16.5014
 TNW  C14  C   CR16  0  -0.224  39.9956  40.7204  15.5854
 TNW  C15  C   CR16  0  -0.297  38.9838  40.3939  14.7108
 TNW  C16  C   CR66  0  -0.060  37.7567  41.0660  14.7226
 TNW  CL   CL  CL    0  -0.103  41.0451  42.2009  17.5752
 TNW  N    N   NT    0  -0.450  36.7940  40.0894  12.6930
 TNW  C    C   CH3   0  -0.527  35.6138  39.6417  11.9766
 TNW  N2   N   NR6   0  -0.699  36.2606  42.5394  15.8745
 TNW  O    O   O     0  -0.485  34.0497  42.4087  15.4318
 TNW  N1   N   N     0  -0.535  35.4306  41.2082  14.1123
 TNW  C4   C   CR6   0   0.265  35.9912  43.4987  16.8963
 TNW  C6   C   CR16  0  -0.248  35.3548  44.0188  19.1384
 TNW  C5   C   CR16  0  -0.266  35.5904  43.0723  18.1532
 TNW  H1   H   HCH3  0   0.268  38.7204  40.8157  12.2172
 TNW  H2   H   HCH3  0   0.256  38.5088  39.0707  11.9658
 TNW  H3   H   HCH3  0   0.273  37.7681  40.2356  10.8692
 TNW  H4   H   HCR6  0   0.252  35.3415  46.0982  19.6480
 TNW  H5   H   HCH3  0   0.251  35.1555  47.6835  16.9176
 TNW  H6   H   HCH3  0   0.246  36.3488  47.8305  18.1985
 TNW  H7   H   HCH3  0   0.246  36.8566  47.4379  16.5543
 TNW  H8   H   HCR6  0   0.259  36.4875  45.1506  15.6342
 TNW  H9   H   HCR6  0   0.305  38.4020  43.1414  17.3538
 TNW  H10  H   HCR6  0   0.285  40.9373  40.1912  15.5603
 TNW  H11  H   HCR6  0   0.296  39.1561  39.5811  14.0220
 TNW  H12  H   HCH3  0   0.256  34.8517  39.2886  12.6648
 TNW  H13  H   HCH3  0   0.242  35.1843  40.4351  11.3601
 TNW  H14  H   HCH3  0   0.252  35.9016  38.8173  11.3273
 TNW  H15  H   HCR6  0   0.260  35.0412  43.7021  20.1246
 TNW  H16  H   HCR6  0   0.264  35.4695  42.0161  18.3565

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
 TNW  C    N    single    1.451  0.020  1.451
 TNW  C1   N    single    1.453  0.020  1.453
 TNW  N    C2   single    1.343  0.020  1.343
 TNW  C2   N1   double    1.309  0.020  1.309
 TNW  C2   C16  single    1.459  0.020  1.459
 TNW  N1   C3   single    1.353  0.020  1.353
 TNW  C15  C16  aromatic  1.399  0.020  1.399
 TNW  C15  C14  aromatic  1.377  0.020  1.377
 TNW  C16  C11  aromatic  1.405  0.020  1.405
 TNW  C3   O    double    1.219  0.020  1.219
 TNW  C3   N2   single    1.397  0.020  1.397
 TNW  C14  C13  aromatic  1.392  0.020  1.392
 TNW  C11  N2   single    1.375  0.020  1.375
 TNW  C11  C12  aromatic  1.399  0.020  1.399
 TNW  N2   C4   single    1.427  0.020  1.427
 TNW  C13  C12  aromatic  1.377  0.020  1.377
 TNW  C13  CL   single    1.727  0.020  1.727
 TNW  C10  C4   aromatic  1.386  0.020  1.386
 TNW  C10  C8   aromatic  1.393  0.020  1.393
 TNW  C9   C8   single    1.500  0.020  1.500
 TNW  C4   C5   aromatic  1.386  0.020  1.386
 TNW  C8   C7   aromatic  1.393  0.020  1.393
 TNW  C5   C6   aromatic  1.386  0.020  1.386
 TNW  C7   C6   aromatic  1.388  0.020  1.388
 TNW  C1   H1   single    0.970  0.020  1.090
 TNW  C1   H2   single    0.970  0.020  1.090
 TNW  C1   H3   single    0.970  0.020  1.090
 TNW  C7   H4   single    0.930  0.020  1.080
 TNW  C9   H5   single    0.970  0.020  1.090
 TNW  C9   H6   single    0.970  0.020  1.090
 TNW  C9   H7   single    0.970  0.020  1.090
 TNW  C10  H8   single    0.930  0.020  1.080
 TNW  C12  H9   single    0.930  0.020  1.080
 TNW  C14  H10  single    0.930  0.020  1.080
 TNW  C15  H11  single    0.930  0.020  1.080
 TNW  C    H12  single    0.970  0.020  1.090
 TNW  C    H13  single    0.970  0.020  1.090
 TNW  C    H14  single    0.970  0.020  1.090
 TNW  C6   H15  single    0.930  0.020  1.080
 TNW  C5   H16  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
 TNW  H3   C1   H2   107.87  3.000
 TNW  H3   C1   H1   107.02  3.000
 TNW  H2   C1   H1   109.29  3.000
 TNW  H3   C1   N    108.32  3.000
 TNW  H2   C1   N    112.31  3.000
 TNW  H1   C1   N    111.81  3.000
 TNW  N1   C2   N    117.23  3.000
 TNW  N1   C2   C16  120.88  3.000
 TNW  N    C2   C16  121.87  3.000
 TNW  N1   C3   O    122.55  3.000
 TNW  O    C3   N2   119.22  3.000
 TNW  N1   C3   N2   118.17  3.000
 TNW  H4   C7   C6   119.53  3.000
 TNW  H4   C7   C8   119.44  3.000
 TNW  C6   C7   C8   121.03  3.000
 TNW  C10  C8   C9   120.65  3.000
 TNW  C9   C8   C7   121.06  3.000
 TNW  C10  C8   C7   118.29  3.000
 TNW  H7   C9   H6   108.21  3.000
 TNW  H7   C9   H5   107.29  3.000
 TNW  H6   C9   H5   107.31  3.000
 TNW  H7   C9   C8   111.55  3.000
 TNW  H6   C9   C8   111.46  3.000
 TNW  H5   C9   C8   110.82  3.000
 TNW  H8   C10  C4   119.37  3.000
 TNW  H8   C10  C8   120.09  3.000
 TNW  C4   C10  C8   120.54  3.000
 TNW  N2   C11  C16  119.01  3.000
 TNW  N2   C11  C12  120.91  3.000
 TNW  C16  C11  C12  120.05  3.000
 TNW  H9   C12  C13  120.17  3.000
 TNW  H9   C12  C11  120.77  3.000
 TNW  C13  C12  C11  119.04  3.000
 TNW  CL   C13  C14  119.07  3.000
 TNW  CL   C13  C12  118.89  3.000
 TNW  C14  C13  C12  122.02  3.000
 TNW  H10  C14  C15  120.64  3.000
 TNW  H10  C14  C13  121.01  3.000
 TNW  C15  C14  C13  118.35  3.000
 TNW  H11  C15  C16  120.48  3.000
 TNW  H11  C15  C14  117.82  3.000
 TNW  C16  C15  C14  121.68  3.000
 TNW  C15  C16  C11  118.45  3.000
 TNW  C11  C16  C2   116.11  3.000
 TNW  C15  C16  C2   125.27  3.000
 TNW  C    N    C2   118.97  3.000
 TNW  C2   N    C1   124.48  3.000
 TNW  C    N    C1   114.26  3.000
 TNW  H14  C    H13  108.50  3.000
 TNW  H14  C    H12  108.51  3.000
 TNW  H13  C    H12  108.53  3.000
 TNW  H14  C    N    108.25  3.000
 TNW  H13  C    N    111.97  3.000
 TNW  H12  C    N    110.99  3.000
 TNW  C4   N2   C11  120.28  3.000
 TNW  C4   N2   C3   117.77  3.000
 TNW  C11  N2   C3   121.51  3.000
 TNW  C3   N1   C2   122.40  3.000
 TNW  C5   C4   N2   119.80  3.000
 TNW  C5   C4   C10  120.93  3.000
 TNW  N2   C4   C10  119.26  3.000
 TNW  H15  C6   C5   119.81  3.000
 TNW  H15  C6   C7   119.88  3.000
 TNW  C5   C6   C7   120.31  3.000
 TNW  H16  C5   C6   120.91  3.000
 TNW  H16  C5   C4   120.18  3.000
 TNW  C6   C5   C4   118.91  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
 TNW  CONST_01  C4   C10  C8   C7     0.00   0.0  0
 TNW  CONST_02  C4   C5   C6   C7     0.00   0.0  0
 TNW  CONST_03  C5   C4   C10  C8     0.00   0.0  0
 TNW  CONST_04  C5   C6   C7   C8     0.00   0.0  0
 TNW  CONST_05  C6   C5   C4   C10    0.00   0.0  0
 TNW  CONST_06  C6   C7   C8   C10    0.00   0.0  0
 TNW  CONST_07  C14  C15  C16  C11    0.00   0.0  0
 TNW  CONST_08  C14  C13  C12  C11    0.00   0.0  0
 TNW  CONST_09  C15  C16  C11  C12    0.00   0.0  0
 TNW  CONST_10  C15  C14  C13  C12    0.00   0.0  0
 TNW  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 TNW  CONST_12  C16  C11  C12  C13    0.00   0.0  0
 TNW  CONST_13  N2   C4   C10  C8   180.00   0.0  0
 TNW  CONST_14  C6   C5   C4   N2   180.00   0.0  0
 TNW  CONST_15  N2   C3   N1   C2     0.00   0.0  0
 TNW  CONST_16  C16  C2   N1   C3     0.00   0.0  0
 TNW  CONST_17  N1   C3   N2   C11    0.00   0.0  0
 TNW  CONST_18  C4   N2   C3   N1   180.00   0.0  0
 TNW  CONST_19  C4   C10  C8   C9   180.00   0.0  0
 TNW  CONST_20  C6   C7   C8   C9   180.00   0.0  0
 TNW  CONST_21  CL   C13  C12  C11  180.00   0.0  0
 TNW  CONST_22  CL   C13  C14  C15  180.00   0.0  0
 TNW  CONST_23  O    C3   N1   C2   180.00   0.0  0
 TNW  CONST_24  N    C2   N1   C3   180.00   0.0  0
 TNW  CONST_25  O    C3   N2   C11  180.00   0.0  0
 TNW  CONST_26  C4   N2   C3   O      0.00   0.0  0
 TNW  CONST_27  H11  C15  C16  C2     0.00   0.0  0
 TNW  CONST_28  H8   C10  C8   C7   180.00   0.0  0
 TNW  CONST_29  H16  C5   C6   C7   180.00   0.0  0
 TNW  CONST_30  H15  C6   C7   C8   180.00   0.0  0
 TNW  CONST_31  H4   C7   C8   C10  180.00   0.0  0
 TNW  CONST_32  H10  C14  C13  C12  180.00   0.0  0
 TNW  CONST_33  H9   C12  C13  C14  180.00   0.0  0
 TNW  CONST_36  C    N    C2   C16  180.00   0.0  0
 TNW  CONST_37  N1   C2   N    C      0.00   0.0  0
 TNW  Var_01    C10  C4   N2   C3   -98.37  30.0  2
 TNW  Var_02    H5   C9   C8   C7   -90.63  30.0  2
 TNW  Var_03    H12  C    N    C2   -40.89  30.0  3
 TNW  Var_04    H1   C1   N    C2   -12.96  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
 TNW  plan-1  C7   0.020
 TNW  plan-1  C8   0.020
 TNW  plan-1  C9   0.020
 TNW  plan-1  C10  0.020
 TNW  plan-1  N2   0.020
 TNW  plan-1  C4   0.020
 TNW  plan-1  C6   0.020
 TNW  plan-1  C5   0.020
 TNW  plan-1  H4   0.020
 TNW  plan-1  H8   0.020
 TNW  plan-1  H15  0.020
 TNW  plan-1  H16  0.020
 TNW  plan-2  C1   0.020
 TNW  plan-2  C2   0.020
 TNW  plan-2  C3   0.020
 TNW  plan-2  C11  0.020
 TNW  plan-2  C12  0.020
 TNW  plan-2  C13  0.020
 TNW  plan-2  C14  0.020
 TNW  plan-2  C15  0.020
 TNW  plan-2  C16  0.020
 TNW  plan-2  CL   0.020
 TNW  plan-2  N    0.020
 TNW  plan-2  C    0.020
 TNW  plan-2  N2   0.020
 TNW  plan-2  O    0.020
 TNW  plan-2  N1   0.020
 TNW  plan-2  C4   0.020
 TNW  plan-2  H9   0.020
 TNW  plan-2  H10  0.020
 TNW  plan-2  H11  0.020

