# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:07:17 2021
#   Inital geometry file: a 44 line input string
#   Ligand name: [1,2,4]triazolo[4,3-a]pyridin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nnc2ccccn12
#
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
 W3S  W3S  '[1,2,4]triazolo[4,3-a]pyridin-3-amine'  ligand  16  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W3S
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
 W3S  N1  N  N     0  -0.354  -7.3868  14.9556   0.6879
 W3S  N3  N  N     0  -0.558  -5.2285  15.1706   0.8662
 W3S  C4  C  CR16  0  -0.383  -2.9569  15.4017   0.3713
 W3S  C5  C  CR16  0   0.030  -3.9365  15.3264   1.2972
 W3S  C   C  CR5   0   0.565  -6.4072  15.0607   1.5425
 W3S  C1  C  CR56  0   0.486  -5.5831  15.1129  -0.4685
 W3S  N2  N  N     0  -0.364  -6.8817  14.9973  -0.5713
 W3S  C3  C  CR16  0  -0.161  -3.2715  15.3221  -1.0210
 W3S  C2  C  CR16  0  -0.364  -4.5549  15.1833  -1.4418
 W3S  H1  H  HCR6  0   0.286  -1.9339  15.5267   0.6936
 W3S  H2  H  HCR6  0   0.313  -3.7739  15.3859   2.3629
 W3S  H3  H  HNH2  0   0.395  -7.4308  15.0356   3.2391
 W3S  H4  H  HNH2  0   0.396  -5.8736  14.5061   3.4018
 W3S  H5  H  HCR6  0   0.280  -2.4693  15.3768  -1.7436
 W3S  H6  H  HCR6  0   0.286  -4.8162  15.1264  -2.4890
 W3S  N   N  NH2   0  -0.853  -6.4832  15.1440   2.9074

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
 W3S  C2  C3  aromatic  1.358  0.020  1.358
 W3S  C2  C1  aromatic  1.418  0.020  1.418
 W3S  C3  C4  aromatic  1.430  0.020  1.430
 W3S  N2  C1  aromatic  1.308  0.020  1.308
 W3S  N2  N1  aromatic  1.357  0.020  1.357
 W3S  C1  N3  aromatic  1.382  0.020  1.382
 W3S  C4  C5  aromatic  1.350  0.020  1.350
 W3S  N1  C   aromatic  1.304  0.020  1.304
 W3S  N3  C5  aromatic  1.371  0.020  1.371
 W3S  N3  C   aromatic  1.363  0.020  1.363
 W3S  C   N   single    1.370  0.020  1.370
 W3S  C4  H1  single    0.930  0.020  1.080
 W3S  C5  H2  single    0.930  0.020  1.080
 W3S  N   H3  single    0.890  0.020  1.040
 W3S  N   H4  single    0.890  0.020  1.040
 W3S  C3  H5  single    0.930  0.020  1.080
 W3S  C2  H6  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
 W3S  N2  N1  C   109.02  3.000
 W3S  C1  N3  C   104.71  3.000
 W3S  C   N3  C5  131.91  3.000
 W3S  C1  N3  C5  123.37  3.000
 W3S  H1  C4  C3  120.37  3.000
 W3S  H1  C4  C5  119.29  3.000
 W3S  C3  C4  C5  120.34  3.000
 W3S  H2  C5  C4  124.38  3.000
 W3S  H2  C5  N3  117.29  3.000
 W3S  C4  C5  N3  118.33  3.000
 W3S  N   C   N3  122.52  3.000
 W3S  N   C   N1  128.04  3.000
 W3S  N3  C   N1  109.32  3.000
 W3S  C2  C1  N2  132.11  3.000
 W3S  N2  C1  N3  109.53  3.000
 W3S  C2  C1  N3  118.35  3.000
 W3S  C1  N2  N1  107.41  3.000
 W3S  H5  C3  C2  119.96  3.000
 W3S  H5  C3  C4  119.00  3.000
 W3S  C2  C3  C4  121.04  3.000
 W3S  H6  C2  C3  122.29  3.000
 W3S  H6  C2  C1  119.16  3.000
 W3S  C3  C2  C1  118.54  3.000
 W3S  H4  N   H3  109.72  3.000
 W3S  H4  N   C   114.54  3.000
 W3S  H3  N   C   111.90  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
 W3S  CONST_01  C2  C1  N2  N1  180.00  0.0  0
 W3S  CONST_02  N3  C1  N2  N1    0.00  0.0  0
 W3S  CONST_03  C1  N3  C   N1    0.00  0.0  0
 W3S  CONST_04  C5  N3  C   N1  180.00  0.0  0
 W3S  CONST_05  C3  C2  C1  N3    0.00  0.0  0
 W3S  CONST_06  C3  C4  C5  N3    0.00  0.0  0
 W3S  CONST_07  N2  N1  C   N3    0.00  0.0  0
 W3S  CONST_08  C1  C2  C3  C4    0.00  0.0  0
 W3S  CONST_09  C1  N3  C5  C4    0.00  0.0  0
 W3S  CONST_10  C   N3  C5  C4  180.00  0.0  0
 W3S  CONST_11  C2  C3  C4  C5    0.00  0.0  0
 W3S  CONST_12  C2  C1  N3  C5    0.00  0.0  0
 W3S  CONST_13  N2  C1  N3  C5  180.00  0.0  0
 W3S  CONST_14  C1  N2  N1  C     0.00  0.0  0
 W3S  CONST_15  C2  C1  N3  C   180.00  0.0  0
 W3S  CONST_16  N2  C1  N3  C     0.00  0.0  0
 W3S  CONST_17  C3  C2  C1  N2  180.00  0.0  0
 W3S  CONST_18  N   C   N3  C5    0.00  0.0  0
 W3S  CONST_19  N2  N1  C   N   180.00  0.0  0
 W3S  CONST_20  C1  N3  C   N   180.00  0.0  0
 W3S  CONST_21  H6  C2  C1  N3  180.00  0.0  0
 W3S  CONST_22  H1  C4  C5  N3  180.00  0.0  0
 W3S  CONST_23  H5  C3  C4  C5  180.00  0.0  0
 W3S  CONST_24  H2  C5  N3  C     0.00  0.0  0
 W3S  CONST_25  H3  N   C   N1    0.00  0.0  0

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
 W3S  plan-1  N1  0.020
 W3S  plan-1  N3  0.020
 W3S  plan-1  C4  0.020
 W3S  plan-1  C5  0.020
 W3S  plan-1  C   0.020
 W3S  plan-1  C1  0.020
 W3S  plan-1  N2  0.020
 W3S  plan-1  C3  0.020
 W3S  plan-1  C2  0.020
 W3S  plan-1  H1  0.020
 W3S  plan-1  H2  0.020
 W3S  plan-1  H5  0.020
 W3S  plan-1  H6  0.020
 W3S  plan-1  N   0.020
 W3S  plan-2  C   0.020
 W3S  plan-2  H3  0.020
 W3S  plan-2  H4  0.020
 W3S  plan-2  N   0.020

