# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 06:37:37 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(NC2=NC(=O)NN=C2C)cc1
#
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
 6T5  6T5  6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one  ligand  34  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6T5
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
 6T5  O    O  O     0  -0.502  -3.1756  -2.8736   0.8194
 6T5  C3   C  CR6   0   0.591  -3.1547  -1.6795   0.5672
 6T5  N1   N  NR16  0  -0.501  -4.3319  -0.9716   0.4620
 6T5  N2   N  N     0  -0.167  -4.4339   0.3179   0.1894
 6T5  C1   C  CR6   0   0.152  -3.3558   0.9913   0.0067
 6T5  C    C  CH3   0  -0.778  -3.4608   2.4468  -0.3036
 6T5  N    N  N     0  -0.527  -2.0094  -0.9758   0.3762
 6T5  C2   C  CR6   0   0.501  -2.0755   0.2999   0.1110
 6T5  N3   N  NH1   0  -0.766  -0.9716   1.0380  -0.0791
 6T5  C4   C  CR6   0   0.350   0.3856   0.6901  -0.0510
 6T5  C9   C  CR16  0  -0.345   1.2873   1.7187  -0.3272
 6T5  C8   C  CR16  0  -0.319   2.6505   1.4822  -0.3238
 6T5  C7   C  CR6   0   0.165   3.1672   0.2201  -0.0449
 6T5  C10  C  CH1   0  -0.328   4.6569  -0.0281  -0.0343
 6T5  C12  C  CH3   0  -0.642   5.1480  -0.3922   1.3674
 6T5  C11  C  CH3   0  -0.645   5.0578  -1.0985  -1.0492
 6T5  C6   C  CR16  0  -0.303   2.2556  -0.7955   0.2293
 6T5  C5   C  CR16  0  -0.284   0.8844  -0.5822   0.2298
 6T5  H1   H  HNR6  0   0.428  -5.2093  -1.4519   0.6017
 6T5  H2   H  HCH3  0   0.284  -4.5073   2.7397  -0.3408
 6T5  H3   H  HCH3  0   0.267  -2.9678   3.0577   0.4556
 6T5  H4   H  HCH3  0   0.266  -3.0111   2.6860  -1.2695
 6T5  H5   H  HNH1  0   0.442  -1.1290   2.0144  -0.2784
 6T5  H6   H  HCR6  0   0.270   0.9200   2.7137  -0.5516
 6T5  H7   H  HCR6  0   0.253   3.3242   2.3021  -0.5431
 6T5  H8   H  HCH1  0   0.240   5.1445   0.9075  -0.3260
 6T5  H9   H  HCH3  0   0.220   4.6941  -1.3216   1.7170
 6T5  H10  H  HCH3  0   0.229   6.2304  -0.5314   1.3724
 6T5  H11  H  HCH3  0   0.231   4.9079   0.3894   2.0891
 6T5  H12  H  HCH3  0   0.231   4.7142  -0.8451  -2.0528
 6T5  H13  H  HCH3  0   0.231   6.1430  -1.2066  -1.0830
 6T5  H14  H  HCH3  0   0.219   4.6394  -2.0724  -0.7874
 6T5  H15  H  HCR6  0   0.249   2.6116  -1.7940   0.4551
 6T5  H16  H  HCR6  0   0.289   0.2156  -1.3986   0.4449

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
 6T5  O    C3   double    1.221  0.020  1.221
 6T5  N1   C3   single    1.378  0.020  1.378
 6T5  N1   N2   single    1.322  0.020  1.322
 6T5  C3   N    single    1.358  0.020  1.358
 6T5  N2   C1   double    1.284  0.020  1.284
 6T5  N    C2   double    1.305  0.020  1.305
 6T5  C5   C6   aromatic  1.388  0.020  1.388
 6T5  C5   C4   aromatic  1.395  0.020  1.395
 6T5  C1   C2   single    1.459  0.020  1.459
 6T5  C1   C    single    1.492  0.020  1.492
 6T5  C2   N3   single    1.341  0.020  1.341
 6T5  C6   C7   aromatic  1.392  0.020  1.392
 6T5  C11  C10  single    1.529  0.020  1.529
 6T5  N3   C4   single    1.401  0.020  1.401
 6T5  C4   C9   aromatic  1.396  0.020  1.396
 6T5  C7   C10  single    1.510  0.020  1.510
 6T5  C7   C8   aromatic  1.392  0.020  1.392
 6T5  C10  C12  single    1.529  0.020  1.529
 6T5  C9   C8   aromatic  1.384  0.020  1.384
 6T5  N1   H1   single    0.860  0.020  1.020
 6T5  C    H2   single    0.970  0.020  1.090
 6T5  C    H3   single    0.970  0.020  1.090
 6T5  C    H4   single    0.970  0.020  1.090
 6T5  N3   H5   single    0.860  0.020  1.020
 6T5  C9   H6   single    0.930  0.020  1.080
 6T5  C8   H7   single    0.930  0.020  1.080
 6T5  C10  H8   single    0.970  0.020  1.090
 6T5  C12  H9   single    0.970  0.020  1.090
 6T5  C12  H10  single    0.970  0.020  1.090
 6T5  C12  H11  single    0.970  0.020  1.090
 6T5  C11  H12  single    0.970  0.020  1.090
 6T5  C11  H13  single    0.970  0.020  1.090
 6T5  C11  H14  single    0.970  0.020  1.090
 6T5  C6   H15  single    0.930  0.020  1.080
 6T5  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
 6T5  N    C3   N1   116.34  3.000
 6T5  N    C3   O    123.41  3.000
 6T5  N1   C3   O    120.25  3.000
 6T5  H1   N1   N2   115.17  3.000
 6T5  H1   N1   C3   119.17  3.000
 6T5  N2   N1   C3   125.65  3.000
 6T5  C1   N2   N1   118.43  3.000
 6T5  C2   C1   C    122.61  3.000
 6T5  C    C1   N2   118.82  3.000
 6T5  C2   C1   N2   118.56  3.000
 6T5  H4   C    H3   107.84  3.000
 6T5  H4   C    H2   107.88  3.000
 6T5  H3   C    H2   107.91  3.000
 6T5  H4   C    C1   111.64  3.000
 6T5  H3   C    C1   111.68  3.000
 6T5  H2   C    C1   109.74  3.000
 6T5  C2   N    C3   119.51  3.000
 6T5  N3   C2   N    121.68  3.000
 6T5  N3   C2   C1   116.83  3.000
 6T5  N    C2   C1   121.49  3.000
 6T5  H5   N3   C4   113.29  3.000
 6T5  H5   N3   C2   115.60  3.000
 6T5  C4   N3   C2   131.11  3.000
 6T5  C5   C4   C9   118.75  3.000
 6T5  C9   C4   N3   116.03  3.000
 6T5  C5   C4   N3   125.22  3.000
 6T5  H6   C9   C8   119.42  3.000
 6T5  H6   C9   C4   119.90  3.000
 6T5  C8   C9   C4   120.67  3.000
 6T5  H7   C8   C7   119.72  3.000
 6T5  H7   C8   C9   118.86  3.000
 6T5  C7   C8   C9   121.41  3.000
 6T5  C6   C7   C10  121.65  3.000
 6T5  C10  C7   C8   121.10  3.000
 6T5  C6   C7   C8   117.25  3.000
 6T5  H8   C10  C11  107.74  3.000
 6T5  H8   C10  C12  107.74  3.000
 6T5  C11  C10  C12  110.95  3.000
 6T5  H8   C10  C7   107.28  3.000
 6T5  C12  C10  C7   111.24  3.000
 6T5  C11  C10  C7   111.66  3.000
 6T5  H11  C12  H10  107.86  3.000
 6T5  H11  C12  H9   107.86  3.000
 6T5  H10  C12  H9   107.60  3.000
 6T5  H11  C12  C10  111.42  3.000
 6T5  H10  C12  C10  110.68  3.000
 6T5  H9   C12  C10  111.27  3.000
 6T5  H14  C11  H13  107.46  3.000
 6T5  H14  C11  H12  107.89  3.000
 6T5  H13  C11  H12  107.93  3.000
 6T5  H14  C11  C10  111.40  3.000
 6T5  H13  C11  C10  110.54  3.000
 6T5  H12  C11  C10  111.45  3.000
 6T5  H15  C6   C5   117.78  3.000
 6T5  H15  C6   C7   119.87  3.000
 6T5  C5   C6   C7   122.35  3.000
 6T5  H16  C5   C6   119.81  3.000
 6T5  H16  C5   C4   120.62  3.000
 6T5  C6   C5   C4   119.57  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
 6T5  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 6T5  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 6T5  CONST_03  C6   C5   C4   C9      0.00   0.0  0
 6T5  CONST_04  C6   C7   C8   C9      0.00   0.0  0
 6T5  CONST_05  C5   C6   C7   C8      0.00   0.0  0
 6T5  CONST_06  C5   C4   C9   C8      0.00   0.0  0
 6T5  CONST_07  C1   C2   N    C3      0.00   0.0  0
 6T5  CONST_08  C2   N    C3   N1      0.00   0.0  0
 6T5  CONST_09  N    C3   N1   N2      0.00   0.0  0
 6T5  CONST_10  C6   C5   C4   N3    180.00   0.0  0
 6T5  CONST_11  C8   C9   C4   N3    180.00   0.0  0
 6T5  CONST_12  C10  C7   C8   C9    180.00   0.0  0
 6T5  CONST_13  C5   C6   C7   C10   180.00   0.0  0
 6T5  CONST_14  C4   N3   C2   C1    180.00   0.0  0
 6T5  CONST_15  C4   N3   C2   N       0.00   0.0  0
 6T5  CONST_16  C5   C4   N3   C2      0.00   0.0  0
 6T5  CONST_17  C9   C4   N3   C2    180.00   0.0  0
 6T5  CONST_18  N2   N1   C3   O     180.00   0.0  0
 6T5  CONST_19  C2   N    C3   O     180.00   0.0  0
 6T5  CONST_20  N3   C2   N    C3    180.00   0.0  0
 6T5  CONST_21  H15  C6   C5   C4    180.00   0.0  0
 6T5  CONST_22  H7   C8   C9   C4    180.00   0.0  0
 6T5  CONST_23  H16  C5   C4   C9    180.00   0.0  0
 6T5  CONST_24  H6   C9   C8   C7    180.00   0.0  0
 6T5  CONST_25  H1   N1   C3   N     180.00   0.0  0
 6T5  CONST_26  H5   N3   C4   C9      0.00   0.0  0
 6T5  Var_01    C11  C10  C7   C8   -120.89  30.0  2
 6T5  Var_02    H2   C    C1   N2     -0.56  30.0  3
 6T5  Var_03    H12  C11  C10  C7     55.47  30.0  3
 6T5  Var_04    H9   C12  C10  C7     62.62  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
 6T5  plan-1  N3   0.020
 6T5  plan-1  C4   0.020
 6T5  plan-1  C9   0.020
 6T5  plan-1  C8   0.020
 6T5  plan-1  C7   0.020
 6T5  plan-1  C10  0.020
 6T5  plan-1  C6   0.020
 6T5  plan-1  C5   0.020
 6T5  plan-1  H6   0.020
 6T5  plan-1  H7   0.020
 6T5  plan-1  H15  0.020
 6T5  plan-1  H16  0.020
 6T5  plan-2  O    0.020
 6T5  plan-2  C3   0.020
 6T5  plan-2  N1   0.020
 6T5  plan-2  N2   0.020
 6T5  plan-2  C1   0.020
 6T5  plan-2  C    0.020
 6T5  plan-2  N    0.020
 6T5  plan-2  C2   0.020
 6T5  plan-2  N3   0.020
 6T5  plan-2  C4   0.020
 6T5  plan-2  H1   0.020
 6T5  plan-2  H5   0.020

