# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:09:31 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC1=NC(=NC(=O)N1)N(C)C
#
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
 TQE  TQE  4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one  ligand  25  13  .  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_TQE
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
 TQE  C1   C  CH2   0  -0.179  39.6331  41.8006  16.8833
 TQE  C2   C  CR6   0   0.756  37.3572  41.9508  16.2519
 TQE  C3   C  CR6   0   0.558  35.0348  42.1554  15.7396
 TQE  O1   O  O     0  -0.490  33.9273  42.5104  16.1015
 TQE  N    N  NR16  0  -0.704  36.1194  42.3277  16.6123
 TQE  N1   N  N     0  -0.547  35.3133  41.6001  14.5481
 TQE  C4   C  CR6   0   0.637  36.5612  41.2592  14.2697
 TQE  N3   N  NT    0  -0.462  36.8261  40.7090  13.0794
 TQE  C6   C  CH3   0  -0.522  38.1503  40.2962  12.6699
 TQE  C5   C  CH3   0  -0.522  35.7970  40.4869  12.0878
 TQE  N2   N  N     0  -0.539  37.6254  41.4212  15.1046
 TQE  O    O  O2    0  -0.440  38.2680  42.1665  17.1630
 TQE  C    C  CH3   0  -0.687  40.4454  42.1255  18.1113
 TQE  H1   H  HCH2  0   0.244  39.6804  40.7368  16.6468
 TQE  H2   H  HCH2  0   0.244  39.9834  42.3587  16.0138
 TQE  H3   H  HNR6  0   0.426  35.9544  42.7394  17.5218
 TQE  H4   H  HCH3  0   0.271  38.8727  40.4614  13.4599
 TQE  H5   H  HCH3  0   0.240  38.1444  39.2352  12.4128
 TQE  H6   H  HCH3  0   0.240  38.4601  40.8559  11.7851
 TQE  H7   H  HCH3  0   0.270  34.8336  40.8215  12.4528
 TQE  H8   H  HCH3  0   0.241  36.0394  41.0292  11.1719
 TQE  H9   H  HCH3  0   0.241  35.7362  39.4243  11.8447
 TQE  H10  H  HCH3  0   0.244  41.4839  41.8511  17.9296
 TQE  H11  H  HCH3  0   0.240  40.4164  43.1897  18.3440
 TQE  H12  H  HCH3  0   0.240  40.1001  41.5661  18.9803

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
 TQE  C5  N3   single  1.446  0.020  1.446
 TQE  C6  N3   single  1.446  0.020  1.446
 TQE  N3  C4   single  1.338  0.020  1.338
 TQE  C4  N1   double  1.323  0.020  1.323
 TQE  C4  N2   single  1.362  0.020  1.362
 TQE  N1  C3   single  1.344  0.020  1.344
 TQE  N2  C2   double  1.292  0.020  1.292
 TQE  C3  O1   double  1.218  0.020  1.218
 TQE  C3  N    single  1.403  0.020  1.403
 TQE  C2  N    single  1.343  0.020  1.343
 TQE  C2  O    single  1.306  0.020  1.306
 TQE  C1  O    single  1.441  0.020  1.441
 TQE  C1  C    single  1.508  0.020  1.508
 TQE  C1  H1   single  0.970  0.020  1.090
 TQE  C1  H2   single  0.970  0.020  1.090
 TQE  N   H3   single  0.860  0.020  1.020
 TQE  C6  H4   single  0.970  0.020  1.090
 TQE  C6  H5   single  0.970  0.020  1.090
 TQE  C6  H6   single  0.970  0.020  1.090
 TQE  C5  H7   single  0.970  0.020  1.090
 TQE  C5  H8   single  0.970  0.020  1.090
 TQE  C5  H9   single  0.970  0.020  1.090
 TQE  C   H10  single  0.970  0.020  1.090
 TQE  C   H11  single  0.970  0.020  1.090
 TQE  C   H12  single  0.970  0.020  1.090

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
 TQE  H2   C1  H1   108.19  3.000
 TQE  H2   C1  C    111.46  3.000
 TQE  H1   C1  C    111.31  3.000
 TQE  H2   C1  O    109.21  3.000
 TQE  H1   C1  O    109.32  3.000
 TQE  C    C1  O    107.32  3.000
 TQE  O    C2  N2   122.85  3.000
 TQE  O    C2  N    114.15  3.000
 TQE  N2   C2  N    123.00  3.000
 TQE  N1   C3  N    116.24  3.000
 TQE  N    C3  O1   118.85  3.000
 TQE  N1   C3  O1   124.91  3.000
 TQE  H3   N   C3   118.88  3.000
 TQE  H3   N   C2   120.37  3.000
 TQE  C3   N   C2   120.75  3.000
 TQE  C4   N1  C3   119.24  3.000
 TQE  N2   C4  N3   116.07  3.000
 TQE  N2   C4  N1   125.25  3.000
 TQE  N3   C4  N1   118.68  3.000
 TQE  C5   N3  C6   114.43  3.000
 TQE  C6   N3  C4   123.41  3.000
 TQE  C5   N3  C4   122.15  3.000
 TQE  H6   C6  H5   107.99  3.000
 TQE  H6   C6  H4   108.88  3.000
 TQE  H5   C6  H4   108.88  3.000
 TQE  H6   C6  N3   110.06  3.000
 TQE  H5   C6  N3   109.82  3.000
 TQE  H4   C6  N3   111.14  3.000
 TQE  H9   C5  H8   108.00  3.000
 TQE  H9   C5  H7   109.04  3.000
 TQE  H8   C5  H7   109.07  3.000
 TQE  H9   C5  N3   109.98  3.000
 TQE  H8   C5  N3   109.94  3.000
 TQE  H7   C5  N3   110.76  3.000
 TQE  C4   N2  C2   115.53  3.000
 TQE  C2   O   C1   118.91  3.000
 TQE  H12  C   H11  108.82  3.000
 TQE  H12  C   H10  107.80  3.000
 TQE  H11  C   H10  107.88  3.000
 TQE  H12  C   C1   111.60  3.000
 TQE  H11  C   C1   111.72  3.000
 TQE  H10  C   C1   108.88  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
 TQE  CONST_01  N1   C4  N2  C2     0.00   0.0  0
 TQE  CONST_02  N1   C3  N   C2     0.00   0.0  0
 TQE  CONST_03  N2   C4  N1  C3     0.00   0.0  0
 TQE  CONST_04  N2   C2  N   C3     0.00   0.0  0
 TQE  CONST_05  C4   N1  C3  N      0.00   0.0  0
 TQE  CONST_06  C4   N2  C2  N      0.00   0.0  0
 TQE  CONST_07  N3   C4  N2  C2   180.00   0.0  0
 TQE  CONST_08  O1   C3  N   C2   180.00   0.0  0
 TQE  CONST_09  N3   C4  N1  C3   180.00   0.0  0
 TQE  CONST_10  O    C2  N   C3   180.00   0.0  0
 TQE  CONST_11  C4   N1  C3  O1   180.00   0.0  0
 TQE  CONST_12  O    C2  N2  C4   180.00   0.0  0
 TQE  CONST_13  H3   N   C3  N1   180.00   0.0  0
 TQE  CONST_14  C5   N3  C4  N1     0.00   0.0  0
 TQE  CONST_15  C6   N3  C4  N1   180.00   0.0  0
 TQE  CONST_16  N2   C4  N3  C6     0.00   0.0  0
 TQE  CONST_17  N2   C4  N3  C5   180.00   0.0  0
 TQE  Var_01    N2   C2  O   C1     0.01  30.0  2
 TQE  Var_02    C    C1  O   C2  -178.50  30.0  1
 TQE  Var_03    H7   C5  N3  C4    -0.05  30.0  3
 TQE  Var_04    H4   C6  N3  C4     1.92  30.0  3
 TQE  Var_05    H10  C   C1  O    179.58  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
 TQE  plan-1  C2  0.020
 TQE  plan-1  C3  0.020
 TQE  plan-1  O1  0.020
 TQE  plan-1  N   0.020
 TQE  plan-1  N1  0.020
 TQE  plan-1  C4  0.020
 TQE  plan-1  N3  0.020
 TQE  plan-1  C6  0.020
 TQE  plan-1  C5  0.020
 TQE  plan-1  N2  0.020
 TQE  plan-1  O   0.020
 TQE  plan-1  H3  0.020

