# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:13:48 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C1=NC(=O)N(CCO)c2cc(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
 TOW  TOW  7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one  ligand  32  18  .  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_TOW
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
 TOW  C1   C   CH3   0  -0.566  38.0357  40.5526  12.0445
 TOW  C2   C   CR6   0   0.536  36.5530  41.0721  13.9547
 TOW  C3   C   CR6   0   0.576  35.0206  42.1633  15.3281
 TOW  C7   C   CR16  0  -0.288  38.3364  42.4442  16.9213
 TOW  C8   C   CR6   0  -0.036  39.5562  41.8122  16.8270
 TOW  C9   C   CR16  0  -0.229  39.8205  40.8556  15.8524
 TOW  C10  C   CR16  0  -0.294  38.8451  40.5976  14.9160
 TOW  C11  C   CR66  0  -0.074  37.6197  41.2710  14.9267
 TOW  CL   CL  CL    0  -0.103  40.7801  42.1945  17.9841
 TOW  N    N   NT    0  -0.451  36.7747  40.4903  12.7643
 TOW  C    C   CH3   0  -0.527  35.6383  40.1113  11.9456
 TOW  C6   C   CR66  0   0.433  37.3322  42.1462  15.9901
 TOW  N2   N   NR6   0  -0.609  36.0650  42.6630  16.1094
 TOW  O    O   O     0  -0.495  33.8672  42.4471  15.6119
 TOW  N1   N   N     0  -0.533  35.3270  41.4304  14.2327
 TOW  C4   C   CH2   0  -0.372  35.7313  43.6087  17.1627
 TOW  C5   C   CH2   0  -0.145  35.3847  42.9202  18.4749
 TOW  O1   O   OH1   0  -0.662  35.1188  43.9359  19.4117
 TOW  H1   H   HCH3  0   0.268  38.7133  41.2782  12.4841
 TOW  H2   H   HCH3  0   0.255  38.5320  39.5821  11.9983
 TOW  H3   H   HCH3  0   0.271  37.8348  40.8764  11.0232
 TOW  H4   H   HCR6  0   0.304  38.1663  43.1401  17.7286
 TOW  H5   H   HCR6  0   0.285  40.7622  40.3263  15.8299
 TOW  H6   H   HCR6  0   0.296  39.0434  39.8383  14.1747
 TOW  H7   H   HCH3  0   0.257  34.8395  39.7027  12.5571
 TOW  H8   H   HCH3  0   0.241  35.2429  40.9588  11.3803
 TOW  H9   H   HCH3  0   0.251  35.9631  39.3479  11.2412
 TOW  H10  H   HCH2  0   0.266  36.5635  44.3000  17.2986
 TOW  H11  H   HCH2  0   0.280  34.8855  44.2023  16.8243
 TOW  H12  H   HCH2  0   0.209  34.5193  42.2667  18.3175
 TOW  H13  H   HCH2  0   0.201  36.2163  42.2791  18.7937
 TOW  H14  H   HOH1  0   0.456  34.8594  43.5233  20.2403

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
 TOW  C    N    single    1.451  0.020  1.451
 TOW  C1   N    single    1.453  0.020  1.453
 TOW  N    C2   single    1.343  0.020  1.343
 TOW  C2   N1   double    1.307  0.020  1.307
 TOW  C2   C11  single    1.457  0.020  1.457
 TOW  N1   C3   single    1.353  0.020  1.353
 TOW  C10  C11  aromatic  1.398  0.020  1.398
 TOW  C10  C9   aromatic  1.377  0.020  1.377
 TOW  C11  C6   aromatic  1.407  0.020  1.407
 TOW  C3   O    double    1.221  0.020  1.221
 TOW  C3   N2   single    1.397  0.020  1.397
 TOW  C9   C8   aromatic  1.391  0.020  1.391
 TOW  C6   N2   single    1.374  0.020  1.374
 TOW  C6   C7   aromatic  1.402  0.020  1.402
 TOW  N2   C4   single    1.454  0.020  1.454
 TOW  C8   C7   aromatic  1.377  0.020  1.377
 TOW  C8   CL   single    1.727  0.020  1.727
 TOW  C4   C5   single    1.522  0.020  1.522
 TOW  C5   O1   single    1.407  0.020  1.407
 TOW  C1   H1   single    0.970  0.020  1.090
 TOW  C1   H2   single    0.970  0.020  1.090
 TOW  C1   H3   single    0.970  0.020  1.090
 TOW  C7   H4   single    0.930  0.020  1.080
 TOW  C9   H5   single    0.930  0.020  1.080
 TOW  C10  H6   single    0.930  0.020  1.080
 TOW  C    H7   single    0.970  0.020  1.090
 TOW  C    H8   single    0.970  0.020  1.090
 TOW  C    H9   single    0.970  0.020  1.090
 TOW  C4   H10  single    0.970  0.020  1.090
 TOW  C4   H11  single    0.970  0.020  1.090
 TOW  C5   H12  single    0.970  0.020  1.090
 TOW  C5   H13  single    0.970  0.020  1.090
 TOW  O1   H14  single    0.850  0.020  0.980

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
 TOW  H3   C1   H2   107.96  3.000
 TOW  H3   C1   H1   107.21  3.000
 TOW  H2   C1   H1   109.13  3.000
 TOW  H3   C1   N    108.47  3.000
 TOW  H2   C1   N    112.18  3.000
 TOW  H1   C1   N    111.70  3.000
 TOW  N1   C2   N    117.51  3.000
 TOW  N1   C2   C11  120.49  3.000
 TOW  N    C2   C11  121.98  3.000
 TOW  N1   C3   O    121.86  3.000
 TOW  O    C3   N2   119.54  3.000
 TOW  N1   C3   N2   118.50  3.000
 TOW  H4   C7   C6   121.41  3.000
 TOW  H4   C7   C8   119.13  3.000
 TOW  C6   C7   C8   119.45  3.000
 TOW  CL   C8   C9   119.14  3.000
 TOW  CL   C8   C7   118.70  3.000
 TOW  C9   C8   C7   122.14  3.000
 TOW  H5   C9   C10  120.77  3.000
 TOW  H5   C9   C8   121.14  3.000
 TOW  C10  C9   C8   118.09  3.000
 TOW  H6   C10  C11  120.33  3.000
 TOW  H6   C10  C9   117.95  3.000
 TOW  C11  C10  C9   121.71  3.000
 TOW  C6   C11  C10  118.98  3.000
 TOW  C6   C11  C2   116.08  3.000
 TOW  C10  C11  C2   124.81  3.000
 TOW  C    N    C2   118.94  3.000
 TOW  C2   N    C1   124.29  3.000
 TOW  C    N    C1   114.29  3.000
 TOW  H9   C    H8   108.49  3.000
 TOW  H9   C    H7   108.67  3.000
 TOW  H8   C    H7   108.48  3.000
 TOW  H9   C    N    108.34  3.000
 TOW  H8   C    N    111.88  3.000
 TOW  H7   C    N    110.90  3.000
 TOW  N2   C6   C11  119.22  3.000
 TOW  N2   C6   C7   121.55  3.000
 TOW  C11  C6   C7   119.21  3.000
 TOW  C4   N2   C6   121.28  3.000
 TOW  C4   N2   C3   117.78  3.000
 TOW  C6   N2   C3   120.44  3.000
 TOW  C3   N1   C2   122.21  3.000
 TOW  H11  C4   H10  106.63  3.000
 TOW  H11  C4   C5   109.77  3.000
 TOW  H10  C4   C5   110.68  3.000
 TOW  H11  C4   N2   107.94  3.000
 TOW  H10  C4   N2   109.11  3.000
 TOW  C5   C4   N2   112.49  3.000
 TOW  H13  C5   H12  106.97  3.000
 TOW  H13  C5   O1   111.81  3.000
 TOW  H12  C5   O1   112.14  3.000
 TOW  H13  C5   C4   110.01  3.000
 TOW  H12  C5   C4   109.01  3.000
 TOW  O1   C5   C4   106.89  3.000
 TOW  H14  O1   C5   108.36  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
 TOW  CONST_01  C10  C11  C6   C7     0.00   0.0  0
 TOW  CONST_02  C10  C9   C8   C7     0.00   0.0  0
 TOW  CONST_03  C11  C10  C9   C8     0.00   0.0  0
 TOW  CONST_04  C11  C6   C7   C8     0.00   0.0  0
 TOW  CONST_05  C6   C11  C10  C9     0.00   0.0  0
 TOW  CONST_06  C6   C7   C8   C9     0.00   0.0  0
 TOW  CONST_07  N2   C3   N1   C2     0.00   0.0  0
 TOW  CONST_08  C11  C2   N1   C3     0.00   0.0  0
 TOW  CONST_10  CL   C8   C9   C10  180.00   0.0  0
 TOW  CONST_11  C6   C7   C8   CL   180.00   0.0  0
 TOW  CONST_12  O    C3   N1   C2   180.00   0.0  0
 TOW  CONST_13  N    C2   N1   C3   180.00   0.0  0
 TOW  CONST_14  O    C3   N2   C6   180.00   0.0  0
 TOW  CONST_15  C4   N2   C3   N1   180.00   0.0  0
 TOW  CONST_16  H6   C10  C11  C2     0.00   0.0  0
 TOW  CONST_17  H5   C9   C8   C7   180.00   0.0  0
 TOW  CONST_18  H4   C7   C8   C9   180.00   0.0  0
 TOW  CONST_21  C    N    C2   C11  180.00   0.0  0
 TOW  CONST_22  N1   C2   N    C      0.00   0.0  0
 TOW  CONST_23  C4   N2   C3   O      0.00   0.0  0
 TOW  Var_01    C5   C4   N2   C3    88.03  30.0  3
 TOW  Var_02    O1   C5   C4   N2   178.47  30.0  3
 TOW  Var_03    H7   C    N    C2   -39.59  30.0  3
 TOW  Var_04    H1   C1   N    C2   -11.01  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
 TOW  plan-1  C1   0.020
 TOW  plan-1  C2   0.020
 TOW  plan-1  C3   0.020
 TOW  plan-1  C7   0.020
 TOW  plan-1  C8   0.020
 TOW  plan-1  C9   0.020
 TOW  plan-1  C10  0.020
 TOW  plan-1  C11  0.020
 TOW  plan-1  CL   0.020
 TOW  plan-1  N    0.020
 TOW  plan-1  C    0.020
 TOW  plan-1  C6   0.020
 TOW  plan-1  N2   0.020
 TOW  plan-1  O    0.020
 TOW  plan-1  N1   0.020
 TOW  plan-1  C4   0.020
 TOW  plan-1  H4   0.020
 TOW  plan-1  H5   0.020
 TOW  plan-1  H6   0.020

