# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 18:36:36 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C)n1)c2nnc(N)nc2c3ccccc3
#
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
 T4G  T4G  6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine  ligand  36  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T4G
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
 T4G  N2   N  N     0  -0.319   2.5379  -2.3230   0.2572
 T4G  N1   N  N     0  -0.224   1.2475  -2.1784   0.2342
 T4G  C6   C  CR6   0   0.142   0.6838  -0.9870   0.1149
 T4G  C5   C  CR6   0   0.255   1.5058   0.1463  -0.0717
 T4G  N4   N  N     0  -0.437   2.8119   0.0174  -0.0045
 T4G  C3   C  CR6   0   0.579   3.2930  -1.2143   0.1959
 T4G  N5   N  N     0  -0.450  -3.5549  -0.9791   0.4330
 T4G  C10  C  CR6   0   0.244  -2.8317  -0.0838   1.1046
 T4G  C11  C  CR16  0  -0.377  -1.4466  -0.0394   1.0181
 T4G  C7   C  CR6   0   0.129  -0.7875  -0.9617   0.2125
 T4G  C8   C  CR16  0  -0.377  -1.5531  -1.8975  -0.4698
 T4G  C9   C  CR6   0   0.238  -2.9376  -1.8700  -0.3373
 T4G  C17  C  CR16  0  -0.253   0.0849   4.0556  -0.9848
 T4G  C18  C  CR16  0  -0.243   1.1171   3.8797  -0.0722
 T4G  C19  C  CR16  0  -0.276   1.5765   2.6048   0.2201
 T4G  C14  C  CR6   0   0.006   0.9891   1.4924  -0.3799
 T4G  C15  C  CR16  0  -0.274  -0.0440   1.6745  -1.2978
 T4G  C16  C  CR16  0  -0.238  -0.4878   2.9515  -1.6032
 T4G  N3   N  NH2   0  -0.818   4.6124  -1.3638   0.3183
 T4G  C13  C  CH3   0  -0.725  -3.7953  -2.8680  -1.0554
 T4G  H1   H  HCR6  0   0.258  -0.8956   0.7028   1.5804
 T4G  H2   H  HCR6  0   0.257  -1.0830  -2.6296  -1.1133
 T4G  H3   H  HCR6  0   0.263  -0.2707   5.0513  -1.2152
 T4G  H4   H  HCR6  0   0.263   1.5669   4.7368   0.4114
 T4G  H5   H  HCR6  0   0.259   2.3841   2.4695   0.9278
 T4G  H6   H  HCR6  0   0.263  -0.4928   0.8231  -1.7926
 T4G  H7   H  HCR6  0   0.263  -1.2830   3.0822  -2.3249
 T4G  H8   H  HNH2  0   0.409   5.2249  -0.5701   0.2571
 T4G  H9   H  HNH2  0   0.408   5.0106  -2.2735   0.4712
 T4G  H10  H  HCH3  0   0.254  -3.9703  -3.7446  -0.4277
 T4G  H11  H  HCH3  0   0.248  -4.7665  -2.4409  -1.2997
 T4G  H12  H  HCH3  0   0.245  -3.3235  -3.2142  -1.9738
 T4G  H13  H  HCH3  0   0.253  -3.8817   0.3798   2.9116
 T4G  H14  H  HCH3  0   0.243  -2.9804   1.7379   2.2486
 T4G  H15  H  HCH3  0   0.249  -4.4919   1.2142   1.4919
 T4G  C12  C  CH3   0  -0.721  -3.5824   0.8704   1.9831

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
 T4G  C17  C16  aromatic  1.389  0.020  1.389
 T4G  C17  C18  aromatic  1.389  0.020  1.389
 T4G  C16  C15  aromatic  1.386  0.020  1.386
 T4G  C18  C19  aromatic  1.386  0.020  1.386
 T4G  C15  C14  aromatic  1.394  0.020  1.394
 T4G  C19  C14  aromatic  1.394  0.020  1.394
 T4G  C14  C5   single    1.474  0.020  1.474
 T4G  N3   C3   single    1.333  0.020  1.333
 T4G  N4   C5   aromatic  1.314  0.020  1.314
 T4G  N4   C3   aromatic  1.337  0.020  1.337
 T4G  C5   C6   aromatic  1.412  0.020  1.412
 T4G  C3   N2   aromatic  1.343  0.020  1.343
 T4G  N2   N1   aromatic  1.299  0.020  1.299
 T4G  C6   N1   aromatic  1.323  0.020  1.323
 T4G  C6   C7   single    1.475  0.020  1.475
 T4G  C7   C8   aromatic  1.388  0.020  1.388
 T4G  C7   C11  aromatic  1.391  0.020  1.391
 T4G  C8   C9   aromatic  1.391  0.020  1.391
 T4G  C11  C10  aromatic  1.389  0.020  1.389
 T4G  C9   C13  single    1.499  0.020  1.499
 T4G  C9   N5   aromatic  1.330  0.020  1.330
 T4G  C10  N5   aromatic  1.332  0.020  1.332
 T4G  C10  C12  single    1.499  0.020  1.499
 T4G  C11  H1   single    0.930  0.020  1.080
 T4G  C8   H2   single    0.930  0.020  1.080
 T4G  C17  H3   single    0.930  0.020  1.080
 T4G  C18  H4   single    0.930  0.020  1.080
 T4G  C19  H5   single    0.930  0.020  1.080
 T4G  C15  H6   single    0.930  0.020  1.080
 T4G  C16  H7   single    0.930  0.020  1.080
 T4G  N3   H8   single    0.860  0.020  1.020
 T4G  N3   H9   single    0.860  0.020  1.020
 T4G  C13  H10  single    0.970  0.020  1.090
 T4G  C13  H11  single    0.970  0.020  1.090
 T4G  C13  H12  single    0.970  0.020  1.090
 T4G  C12  H13  single    0.970  0.020  1.090
 T4G  C12  H14  single    0.970  0.020  1.090
 T4G  C12  H15  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
 T4G  C3   N2   N1   117.78  3.000
 T4G  C6   N1   N2   121.67  3.000
 T4G  C7   C6   C5   125.14  3.000
 T4G  C7   C6   N1   115.75  3.000
 T4G  C5   C6   N1   119.11  3.000
 T4G  C14  C5   N4   116.65  3.000
 T4G  N4   C5   C6   119.53  3.000
 T4G  C14  C5   C6   123.79  3.000
 T4G  C3   N4   C5   117.10  3.000
 T4G  N3   C3   N4   118.23  3.000
 T4G  N4   C3   N2   124.40  3.000
 T4G  N3   C3   N2   117.36  3.000
 T4G  C9   N5   C10  119.35  3.000
 T4G  C12  C10  C11  121.05  3.000
 T4G  C12  C10  N5   116.84  3.000
 T4G  C11  C10  N5   122.10  3.000
 T4G  H1   C11  C7   120.97  3.000
 T4G  H1   C11  C10  119.84  3.000
 T4G  C7   C11  C10  119.19  3.000
 T4G  C8   C7   C11  118.06  3.000
 T4G  C11  C7   C6   121.50  3.000
 T4G  C8   C7   C6   120.40  3.000
 T4G  H2   C8   C9   120.16  3.000
 T4G  H2   C8   C7   120.58  3.000
 T4G  C9   C8   C7   119.25  3.000
 T4G  C13  C9   C8   120.70  3.000
 T4G  C13  C9   N5   117.26  3.000
 T4G  C8   C9   N5   122.04  3.000
 T4G  H3   C17  C16  120.08  3.000
 T4G  H3   C17  C18  120.04  3.000
 T4G  C16  C17  C18  119.88  3.000
 T4G  H4   C18  C19  119.76  3.000
 T4G  H4   C18  C17  120.15  3.000
 T4G  C19  C18  C17  120.09  3.000
 T4G  H5   C19  C14  119.75  3.000
 T4G  H5   C19  C18  120.01  3.000
 T4G  C14  C19  C18  120.23  3.000
 T4G  C15  C14  C19  119.45  3.000
 T4G  C19  C14  C5   119.40  3.000
 T4G  C15  C14  C5   121.11  3.000
 T4G  H6   C15  C16  119.43  3.000
 T4G  H6   C15  C14  120.38  3.000
 T4G  C16  C15  C14  120.18  3.000
 T4G  H7   C16  C15  119.59  3.000
 T4G  H7   C16  C17  120.27  3.000
 T4G  C15  C16  C17  120.15  3.000
 T4G  H9   N3   H8   118.88  3.000
 T4G  H9   N3   C3   120.50  3.000
 T4G  H8   N3   C3   120.61  3.000
 T4G  H12  C13  H11  108.78  3.000
 T4G  H12  C13  H10  107.39  3.000
 T4G  H11  C13  H10  107.51  3.000
 T4G  H12  C13  C9   111.58  3.000
 T4G  H11  C13  C9   110.90  3.000
 T4G  H10  C13  C9   110.53  3.000
 T4G  H15  C12  H14  108.67  3.000
 T4G  H15  C12  H13  107.24  3.000
 T4G  H14  C12  H13  107.59  3.000
 T4G  H15  C12  C10  110.78  3.000
 T4G  H14  C12  C10  111.92  3.000
 T4G  H13  C12  C10  110.46  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
 T4G  CONST_01  C5   N4   C3   N2     0.00   0.0  0
 T4G  CONST_02  C5   C6   N1   N2     0.00   0.0  0
 T4G  CONST_03  C7   C6   N1   N2   180.00   0.0  0
 T4G  CONST_04  N4   C3   N2   N1     0.00   0.0  0
 T4G  CONST_05  C14  C5   C6   N1   180.00   0.0  0
 T4G  CONST_06  N4   C5   C6   N1     0.00   0.0  0
 T4G  CONST_11  C3   N4   C5   C6     0.00   0.0  0
 T4G  CONST_12  C3   N2   N1   C6     0.00   0.0  0
 T4G  CONST_13  C9   C8   C7   C6   180.00   0.0  0
 T4G  CONST_14  C10  C11  C7   C6   180.00   0.0  0
 T4G  CONST_15  C16  C15  C14  C5   180.00   0.0  0
 T4G  CONST_16  C18  C19  C14  C5   180.00   0.0  0
 T4G  CONST_21  C7   C6   C5   N4   180.00   0.0  0
 T4G  CONST_22  C14  C5   N4   C3   180.00   0.0  0
 T4G  CONST_23  C7   C8   C9   N5     0.00   0.0  0
 T4G  CONST_24  C7   C11  C10  N5     0.00   0.0  0
 T4G  CONST_25  C8   C7   C11  C10    0.00   0.0  0
 T4G  CONST_26  C8   C9   N5   C10    0.00   0.0  0
 T4G  CONST_27  C9   C8   C7   C11    0.00   0.0  0
 T4G  CONST_28  C9   N5   C10  C11    0.00   0.0  0
 T4G  CONST_29  C14  C5   C6   C7     0.00   0.0  0
 T4G  CONST_30  C14  C15  C16  C17    0.00   0.0  0
 T4G  CONST_31  C14  C19  C18  C17    0.00   0.0  0
 T4G  CONST_32  C15  C16  C17  C18    0.00   0.0  0
 T4G  CONST_33  C15  C14  C19  C18    0.00   0.0  0
 T4G  CONST_34  C16  C17  C18  C19    0.00   0.0  0
 T4G  CONST_35  C16  C15  C14  C19    0.00   0.0  0
 T4G  CONST_36  N3   C3   N2   N1   180.00   0.0  0
 T4G  CONST_37  N3   C3   N4   C5   180.00   0.0  0
 T4G  CONST_38  C13  C9   N5   C10  180.00   0.0  0
 T4G  CONST_39  C13  C9   C8   C7   180.00   0.0  0
 T4G  CONST_40  C12  C10  C11  C7   180.00   0.0  0
 T4G  CONST_41  C12  C10  N5   C9   180.00   0.0  0
 T4G  CONST_42  H2   C8   C7   C6     0.00   0.0  0
 T4G  CONST_43  H1   C11  C7   C6     0.00   0.0  0
 T4G  CONST_44  H6   C15  C14  C5     0.00   0.0  0
 T4G  CONST_45  H5   C19  C14  C5     0.00   0.0  0
 T4G  CONST_46  H7   C16  C17  C18  180.00   0.0  0
 T4G  CONST_47  H3   C17  C18  C19  180.00   0.0  0
 T4G  CONST_48  H4   C18  C19  C14  180.00   0.0  0
 T4G  CONST_49  H8   N3   C3   N2   180.00   0.0  0
 T4G  CONST_50  H9   N3   C3   N2     0.00   0.0  0
 T4G  Var_01    H10  C13  C9   N5   -87.92  30.0  2
 T4G  Var_02    H13  C12  C10  N5    77.57  30.0  2

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
 T4G  plan-1  N2   0.020
 T4G  plan-1  N1   0.020
 T4G  plan-1  C6   0.020
 T4G  plan-1  C5   0.020
 T4G  plan-1  N4   0.020
 T4G  plan-1  C3   0.020
 T4G  plan-1  C7   0.020
 T4G  plan-1  C14  0.020
 T4G  plan-1  N3   0.020
 T4G  plan-2  C6   0.020
 T4G  plan-2  N5   0.020
 T4G  plan-2  C10  0.020
 T4G  plan-2  C11  0.020
 T4G  plan-2  C7   0.020
 T4G  plan-2  C8   0.020
 T4G  plan-2  C9   0.020
 T4G  plan-2  C13  0.020
 T4G  plan-2  H1   0.020
 T4G  plan-2  H2   0.020
 T4G  plan-2  C12  0.020
 T4G  plan-3  C5   0.020
 T4G  plan-3  C17  0.020
 T4G  plan-3  C18  0.020
 T4G  plan-3  C19  0.020
 T4G  plan-3  C14  0.020
 T4G  plan-3  C15  0.020
 T4G  plan-3  C16  0.020
 T4G  plan-3  H3   0.020
 T4G  plan-3  H4   0.020
 T4G  plan-3  H5   0.020
 T4G  plan-3  H6   0.020
 T4G  plan-3  H7   0.020
 T4G  plan-4  C3   0.020
 T4G  plan-4  N3   0.020
 T4G  plan-4  H8   0.020
 T4G  plan-4  H9   0.020

