# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 18:54:50 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C1=NC(=O)Nc2cc(Cl)ccc12
#
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
 TO8  TO8  7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one  ligand  25  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TO8
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
 TO8  C1   C   CH3   0  -0.526  35.3794  39.8865  11.9344
 TO8  C2   C   CR6   0   0.536  36.4033  40.9022  13.8626
 TO8  C3   C   CR6   0   0.534  34.9376  42.0299  15.2873
 TO8  C7   C   CR16  0  -0.222  39.7735  40.7580  15.6135
 TO8  C8   C   CR16  0  -0.297  38.7749  40.4793  14.7067
 TO8  C9   C   CR66  0  -0.068  37.5301  41.1168  14.7696
 TO8  C6   C   CR6   0  -0.034  39.5241  41.6901  16.6197
 TO8  C5   C   CR16  0  -0.286  38.2943  42.2888  16.7635
 TO8  N    N   NT    0  -0.450  36.5596  40.2812  12.6809
 TO8  C    C   CH3   0  -0.566  37.7802  40.3180  11.8926
 TO8  C4   C   CR66  0   0.427  37.2816  41.9719  15.8533
 TO8  N2   N   NR16  0  -0.750  36.0218  42.4597  16.0273
 TO8  N1   N   N     0  -0.535  35.1904  41.2790  14.1856
 TO8  O    O   O     0  -0.492  33.8112  42.3706  15.6127
 TO8  H1   H   HCH3  0   0.256  34.6191  39.4821  12.5959
 TO8  H2   H   HCH3  0   0.241  34.9477  40.7241  11.3811
 TO8  H3   H   HCH3  0   0.251  35.6666  39.1140  11.2236
 TO8  H4   H   HCR6  0   0.285  40.7290  40.2578  15.5472
 TO8  H5   H   HCR6  0   0.296  38.9743  39.7328  13.9533
 TO8  H6   H   HCR6  0   0.299  38.0946  42.9733  17.5777
 TO8  H7   H   HCH3  0   0.267  38.4720  41.0711  12.2584
 TO8  H8   H   HCH3  0   0.255  38.2846  39.3508  11.8662
 TO8  H9   H   HCH3  0   0.272  37.5216  40.5907  10.8696
 TO8  H10  H   HNR6  0   0.415  35.8306  43.0512  16.8240
 TO8  CL   CL  CL    0  -0.104  40.7811  42.0774  17.7376

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
 TO8  C1  N    single    1.451  0.020  1.451
 TO8  C   N    single    1.454  0.020  1.454
 TO8  N   C2   single    1.344  0.020  1.344
 TO8  C2  N1   double    1.310  0.020  1.310
 TO8  C2  C9   single    1.462  0.020  1.462
 TO8  N1  C3   single    1.357  0.020  1.357
 TO8  C8  C9   aromatic  1.400  0.020  1.400
 TO8  C8  C7   aromatic  1.377  0.020  1.377
 TO8  C9  C4   aromatic  1.403  0.020  1.403
 TO8  C3  O    double    1.221  0.020  1.221
 TO8  C3  N2   single    1.381  0.020  1.381
 TO8  C7  C6   aromatic  1.394  0.020  1.394
 TO8  C4  N2   single    1.362  0.020  1.362
 TO8  C4  C5   aromatic  1.398  0.020  1.398
 TO8  C6  C5   aromatic  1.375  0.020  1.375
 TO8  C6  CL   single    1.726  0.020  1.726
 TO8  C1  H1   single    0.970  0.020  1.090
 TO8  C1  H2   single    0.970  0.020  1.090
 TO8  C1  H3   single    0.970  0.020  1.090
 TO8  C7  H4   single    0.930  0.020  1.080
 TO8  C8  H5   single    0.930  0.020  1.080
 TO8  C5  H6   single    0.930  0.020  1.080
 TO8  C   H7   single    0.970  0.020  1.090
 TO8  C   H8   single    0.970  0.020  1.090
 TO8  C   H9   single    0.970  0.020  1.090
 TO8  N2  H10  single    0.860  0.020  1.020

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
 TO8  H3   C1  H2  108.52  3.000
 TO8  H3   C1  H1  108.55  3.000
 TO8  H2   C1  H1  108.50  3.000
 TO8  H3   C1  N   108.33  3.000
 TO8  H2   C1  N   111.92  3.000
 TO8  H1   C1  N   110.94  3.000
 TO8  N1   C2  N   117.20  3.000
 TO8  N1   C2  C9  121.21  3.000
 TO8  N    C2  C9  121.57  3.000
 TO8  O    C3  N1  122.87  3.000
 TO8  O    C3  N2  119.64  3.000
 TO8  N1   C3  N2  117.45  3.000
 TO8  H4   C7  C6  120.79  3.000
 TO8  H4   C7  C8  120.47  3.000
 TO8  C6   C7  C8  118.74  3.000
 TO8  H5   C8  C9  120.71  3.000
 TO8  H5   C8  C7  117.75  3.000
 TO8  C9   C8  C7  121.53  3.000
 TO8  C4   C9  C8  118.02  3.000
 TO8  C4   C9  C2  115.61  3.000
 TO8  C8   C9  C2  126.19  3.000
 TO8  C5   C6  CL  119.06  3.000
 TO8  CL   C6  C7  119.16  3.000
 TO8  C5   C6  C7  121.77  3.000
 TO8  H6   C5  C4  119.96  3.000
 TO8  H6   C5  C6  121.27  3.000
 TO8  C4   C5  C6  118.75  3.000
 TO8  C    N   C2  124.24  3.000
 TO8  C2   N   C1  118.91  3.000
 TO8  C    N   C1  114.26  3.000
 TO8  H9   C   H8  107.98  3.000
 TO8  H9   C   H7  107.09  3.000
 TO8  H8   C   H7  109.17  3.000
 TO8  H9   C   N   108.43  3.000
 TO8  H8   C   N   112.26  3.000
 TO8  H7   C   N   111.71  3.000
 TO8  N2   C4  C5  120.38  3.000
 TO8  C5   C4  C9  120.85  3.000
 TO8  N2   C4  C9  118.74  3.000
 TO8  H10  N2  C4  119.03  3.000
 TO8  H10  N2  C3  117.13  3.000
 TO8  C4   N2  C3  123.10  3.000
 TO8  C3   N1  C2  122.11  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
 TO8  CONST_01  C4   C9  C8  C7    0.00   0.0  0
 TO8  CONST_02  C4   C5  C6  C7    0.00   0.0  0
 TO8  CONST_03  C5   C4  C9  C8    0.00   0.0  0
 TO8  CONST_04  C5   C6  C7  C8    0.00   0.0  0
 TO8  CONST_05  C6   C7  C8  C9    0.00   0.0  0
 TO8  CONST_06  C6   C5  C4  C9    0.00   0.0  0
 TO8  CONST_07  N2   C3  N1  C2    0.00   0.0  0
 TO8  CONST_08  C9   C2  N1  C3    0.00   0.0  0
 TO8  CONST_09  N1   C3  N2  C4    0.00   0.0  0
 TO8  CONST_10  CL   C6  C7  C8  180.00   0.0  0
 TO8  CONST_11  C4   C5  C6  CL  180.00   0.0  0
 TO8  CONST_12  O    C3  N1  C2  180.00   0.0  0
 TO8  CONST_13  N    C2  N1  C3  180.00   0.0  0
 TO8  CONST_14  O    C3  N2  C4  180.00   0.0  0
 TO8  CONST_15  H5   C8  C9  C2    0.00   0.0  0
 TO8  CONST_16  H6   C5  C6  C7  180.00   0.0  0
 TO8  CONST_17  H4   C7  C8  C9  180.00   0.0  0
 TO8  CONST_18  H10  N2  C3  N1  180.00   0.0  0
 TO8  CONST_19  N1   C2  N   C1    0.00   0.0  0
 TO8  CONST_20  C9   C2  N   C1  180.00   0.0  0
 TO8  Var_01    H1   C1  N   C2  -40.93  30.0  3
 TO8  Var_02    H7   C   N   C2  -12.24  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
 TO8  plan-1  C1   0.020
 TO8  plan-1  C2   0.020
 TO8  plan-1  C3   0.020
 TO8  plan-1  C7   0.020
 TO8  plan-1  C8   0.020
 TO8  plan-1  C9   0.020
 TO8  plan-1  C6   0.020
 TO8  plan-1  C5   0.020
 TO8  plan-1  N    0.020
 TO8  plan-1  C    0.020
 TO8  plan-1  C4   0.020
 TO8  plan-1  N2   0.020
 TO8  plan-1  N1   0.020
 TO8  plan-1  O    0.020
 TO8  plan-1  H4   0.020
 TO8  plan-1  H5   0.020
 TO8  plan-1  H6   0.020
 TO8  plan-1  H10  0.020
 TO8  plan-1  CL   0.020

