# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:39:52 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1nnc2ccccn12
#
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
 UWD  UWD  N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine  ligand  22  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UWD
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
 UWD  N1   N  N     0  -0.316  -20.1621  11.3817  25.1969
 UWD  N3   N  N     0  -0.546  -21.1587  12.7769  26.5264
 UWD  C4   C  CR16  0  -0.373  -23.4510  12.0866  26.2971
 UWD  C5   C  CR16  0  -0.153  -23.7906  13.0584  27.1845
 UWD  C6   C  CR16  0  -0.378  -22.7968  13.9097  27.7505
 UWD  C7   C  CR16  0   0.041  -21.4952  13.7645  27.4145
 UWD  N    N  NH1   0  -0.591  -18.6524  14.4146  26.1945
 UWD  C    C  CH3   0  -0.520  -18.6349  14.8176  24.8026
 UWD  C2   C  CR5   0   0.403  -19.9576  12.3774  26.0145
 UWD  C3   C  CR56  0   0.473  -22.0865  11.9361  25.9546
 UWD  N2   N  N     0  -0.361  -21.4760  11.0929  25.1506
 UWD  H1   H  HCR6  0   0.287  -24.1822  11.4272  25.8519
 UWD  H2   H  HCR6  0   0.281  -24.8248  13.1948  27.4689
 UWD  H3   H  HCR6  0   0.285  -23.0752  14.6845  28.4495
 UWD  H4   H  HCR6  0   0.312  -20.6915  14.3847  27.7782
 UWD  H5   H  HNH1  0   0.365  -17.8527  14.8053  26.6731
 UWD  H7   H  HCH3  0   0.239  -18.5578  15.9022  24.7386
 UWD  H8   H  HCH3  0   0.201  -17.8079  14.3829  24.2249
 UWD  H9   H  HCH3  0   0.228  -19.5665  14.5288  24.3128
 UWD  H10  H  HCH2  0   0.242  -17.8797  12.4562  25.7850
 UWD  H11  H  HCH2  0   0.273  -18.4322  12.7680  27.4286
 UWD  C1   C  CH2   0  -0.393  -18.6453  12.9781  26.3765

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
 UWD  C   N    single    1.449  0.020  1.449
 UWD  N2  N1   aromatic  1.346  0.020  1.346
 UWD  N2  C3   aromatic  1.315  0.020  1.315
 UWD  N1  C2   aromatic  1.304  0.020  1.304
 UWD  C3  C4   aromatic  1.415  0.020  1.415
 UWD  C3  N3   aromatic  1.376  0.020  1.376
 UWD  N   C1   single    1.448  0.020  1.448
 UWD  C2  C1   single    1.488  0.020  1.488
 UWD  C2  N3   aromatic  1.365  0.020  1.365
 UWD  C4  C5   aromatic  1.359  0.020  1.359
 UWD  N3  C7   aromatic  1.370  0.020  1.370
 UWD  C5  C6   aromatic  1.426  0.020  1.426
 UWD  C7  C6   aromatic  1.352  0.020  1.352
 UWD  C4  H1   single    0.930  0.020  1.080
 UWD  C5  H2   single    0.930  0.020  1.080
 UWD  C6  H3   single    0.930  0.020  1.080
 UWD  C7  H4   single    0.930  0.020  1.080
 UWD  N   H5   single    0.890  0.020  1.040
 UWD  C   H7   single    0.970  0.020  1.090
 UWD  C   H8   single    0.970  0.020  1.090
 UWD  C   H9   single    0.970  0.020  1.090
 UWD  C1  H10  single    0.970  0.020  1.090
 UWD  C1  H11  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
 UWD  N2   N1  C2   109.78  3.000
 UWD  C3   N3  C2   104.98  3.000
 UWD  C2   N3  C7   132.07  3.000
 UWD  C3   N3  C7   122.95  3.000
 UWD  H1   C4  C3   119.21  3.000
 UWD  H1   C4  C5   122.43  3.000
 UWD  C3   C4  C5   118.37  3.000
 UWD  H2   C5  C6   119.14  3.000
 UWD  H2   C5  C4   120.06  3.000
 UWD  C6   C5  C4   120.79  3.000
 UWD  H3   C6  C7   119.08  3.000
 UWD  H3   C6  C5   120.37  3.000
 UWD  C7   C6  C5   120.55  3.000
 UWD  H4   C7  C6   124.88  3.000
 UWD  H4   C7  N3   116.75  3.000
 UWD  C6   C7  N3   118.35  3.000
 UWD  H5   N   C1   108.67  3.000
 UWD  H5   N   C    109.74  3.000
 UWD  C1   N   C    113.36  3.000
 UWD  H9   C   H8   107.57  3.000
 UWD  H9   C   H7   107.31  3.000
 UWD  H8   C   H7   108.06  3.000
 UWD  H9   C   N    110.31  3.000
 UWD  H8   C   N    113.84  3.000
 UWD  H7   C   N    109.52  3.000
 UWD  C1   C2  N3   124.51  3.000
 UWD  N3   C2  N1   108.69  3.000
 UWD  C1   C2  N1   126.79  3.000
 UWD  N2   C3  C4   131.59  3.000
 UWD  C4   C3  N3   118.99  3.000
 UWD  N2   C3  N3   109.42  3.000
 UWD  C3   N2  N1   107.13  3.000
 UWD  H11  C1  H10  106.90  3.000
 UWD  H11  C1  C2   109.17  3.000
 UWD  H10  C1  C2   106.96  3.000
 UWD  H11  C1  N    108.20  3.000
 UWD  H10  C1  N    114.01  3.000
 UWD  C2   C1  N    111.44  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
 UWD  CONST_01  C4  C3  N2  N1   180.00   0.0  0
 UWD  CONST_02  N3  C3  N2  N1     0.00   0.0  0
 UWD  CONST_03  C3  N3  C2  N1     0.00   0.0  0
 UWD  CONST_04  C7  N3  C2  N1   180.00   0.0  0
 UWD  CONST_05  C5  C4  C3  N3     0.00   0.0  0
 UWD  CONST_06  N2  N1  C2  N3     0.00   0.0  0
 UWD  CONST_07  C5  C6  C7  N3     0.00   0.0  0
 UWD  CONST_08  C2  N3  C3  C4   180.00   0.0  0
 UWD  CONST_09  C7  N3  C3  C4     0.00   0.0  0
 UWD  CONST_10  C7  C6  C5  C4     0.00   0.0  0
 UWD  CONST_11  N2  C3  C4  C5   180.00   0.0  0
 UWD  CONST_12  C3  C4  C5  C6     0.00   0.0  0
 UWD  CONST_13  C3  N3  C7  C6     0.00   0.0  0
 UWD  CONST_14  C2  N3  C7  C6   180.00   0.0  0
 UWD  CONST_15  N2  C3  N3  C7   180.00   0.0  0
 UWD  CONST_16  C3  N2  N1  C2     0.00   0.0  0
 UWD  CONST_17  N2  C3  N3  C2     0.00   0.0  0
 UWD  CONST_18  C1  C2  N3  C7     0.00   0.0  0
 UWD  CONST_19  N2  N1  C2  C1   180.00   0.0  0
 UWD  CONST_20  C3  N3  C2  C1   180.00   0.0  0
 UWD  CONST_21  H1  C4  C3  N3   180.00   0.0  0
 UWD  CONST_22  H3  C6  C7  N3   180.00   0.0  0
 UWD  CONST_23  H4  C7  C6  C5   180.00   0.0  0
 UWD  CONST_24  H2  C5  C6  C7   180.00   0.0  0
 UWD  Var_01    N   C1  C2  N1   127.98  30.0  2
 UWD  Var_02    C2  C1  N   C    -72.59  30.0  3
 UWD  Var_03    H7  C   N   C1  -175.34  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
 UWD  plan-1  N1  0.020
 UWD  plan-1  N3  0.020
 UWD  plan-1  C4  0.020
 UWD  plan-1  C5  0.020
 UWD  plan-1  C6  0.020
 UWD  plan-1  C7  0.020
 UWD  plan-1  C2  0.020
 UWD  plan-1  C3  0.020
 UWD  plan-1  N2  0.020
 UWD  plan-1  H1  0.020
 UWD  plan-1  H2  0.020
 UWD  plan-1  H3  0.020
 UWD  plan-1  H4  0.020
 UWD  plan-1  C1  0.020

