# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:54:57 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn(nc1C(N)=O)c2ccccc2
#
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
 78Y  78Y  5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide  ligand  25  15  .  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_78Y
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
 78Y  C4   C  CR6   0   0.411   1.6538   0.0392   0.0044
 78Y  C5   C  CR16  0  -0.313   2.1535  -1.2573  -0.0288
 78Y  C6   C  CR16  0  -0.243   3.5256  -1.4539  -0.0311
 78Y  N1   N  N     0  -0.258  -0.5976  -0.7372   0.0488
 78Y  C7   C  CR16  0  -0.258   4.3943  -0.3712  -0.0013
 78Y  C8   C  CR16  0  -0.244   3.8799   0.9176   0.0306
 78Y  N2   N  NR5   0  -0.225   0.2562   0.2459   0.0075
 78Y  C9   C  CR16  0  -0.312   2.5099   1.1330   0.0343
 78Y  N3   N  N     0  -0.266  -0.2823   1.4490  -0.0304
 78Y  O    O  O     0  -0.471  -4.1224  -0.3137   0.0375
 78Y  N    N  NH2   0  -0.807  -2.9272  -2.2344   0.1510
 78Y  C1   C  CR5   0   0.043  -1.7817  -0.1501   0.0359
 78Y  C2   C  CR5   0   0.243  -1.5856   1.2436  -0.0142
 78Y  C3   C  CH3   0  -0.729  -2.5682   2.3555  -0.0449
 78Y  H1   H  HCR6  0   0.286   1.4835  -2.1046  -0.0531
 78Y  H2   H  HCR6  0   0.268   3.9135  -2.4636  -0.0583
 78Y  H3   H  HCR6  0   0.265   5.4642  -0.5303  -0.0028
 78Y  H4   H  HCR6  0   0.269   4.5477   1.7682   0.0533
 78Y  H5   H  HCR6  0   0.285   2.1174   2.1396   0.0614
 78Y  H6   H  HNH2  0   0.410  -3.7462  -2.8177   0.2002
 78Y  H7   H  HNH2  0   0.414  -2.0276  -2.6816   0.2006
 78Y  H8   H  HCH3  0   0.258  -3.2133   2.3305   0.8318
 78Y  H9   H  HCH3  0   0.253  -2.0542   3.3139  -0.0692
 78Y  H10  H  HCH3  0   0.258  -3.2107   2.2846  -0.9212
 78Y  C    C  C     0   0.465  -3.0522  -0.9046   0.0754

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
 78Y  C3  C2   single    1.484  0.020  1.484
 78Y  O   C    double    1.223  0.020  1.223
 78Y  C   C1   single    1.478  0.020  1.478
 78Y  C   N    single    1.338  0.020  1.338
 78Y  C2  C1   aromatic  1.408  0.020  1.408
 78Y  C2  N3   aromatic  1.319  0.020  1.319
 78Y  C1  N1   aromatic  1.322  0.020  1.322
 78Y  N3  N2   aromatic  1.319  0.020  1.319
 78Y  N1  N2   aromatic  1.303  0.020  1.303
 78Y  N2  C4   single    1.413  0.020  1.413
 78Y  C4  C5   aromatic  1.390  0.020  1.390
 78Y  C4  C9   aromatic  1.389  0.020  1.389
 78Y  C5  C6   aromatic  1.386  0.020  1.386
 78Y  C9  C8   aromatic  1.387  0.020  1.387
 78Y  C6  C7   aromatic  1.388  0.020  1.388
 78Y  C8  C7   aromatic  1.388  0.020  1.388
 78Y  C5  H1   single    0.930  0.020  1.080
 78Y  C6  H2   single    0.930  0.020  1.080
 78Y  C7  H3   single    0.930  0.020  1.080
 78Y  C8  H4   single    0.930  0.020  1.080
 78Y  C9  H5   single    0.930  0.020  1.080
 78Y  N   H6   single    0.860  0.020  1.020
 78Y  N   H7   single    0.860  0.020  1.020
 78Y  C3  H8   single    0.970  0.020  1.090
 78Y  C3  H9   single    0.970  0.020  1.090
 78Y  C3  H10  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
 78Y  C9   C4  N2  119.62  3.000
 78Y  C9   C4  C5  120.89  3.000
 78Y  N2   C4  C5  119.48  3.000
 78Y  H1   C5  C6  120.16  3.000
 78Y  H1   C5  C4  120.61  3.000
 78Y  C6   C5  C4  119.23  3.000
 78Y  H2   C6  C7  120.26  3.000
 78Y  H2   C6  C5  119.16  3.000
 78Y  C7   C6  C5  120.58  3.000
 78Y  C1   N1  N2  104.57  3.000
 78Y  H3   C7  C8  120.21  3.000
 78Y  H3   C7  C6  120.28  3.000
 78Y  C8   C7  C6  119.52  3.000
 78Y  H4   C8  C9  119.19  3.000
 78Y  H4   C8  C7  120.12  3.000
 78Y  C9   C8  C7  120.69  3.000
 78Y  N3   N2  N1  114.95  3.000
 78Y  N1   N2  C4  122.55  3.000
 78Y  N3   N2  C4  122.51  3.000
 78Y  H5   C9  C8  120.23  3.000
 78Y  H5   C9  C4  120.67  3.000
 78Y  C8   C9  C4  119.10  3.000
 78Y  C2   N3  N2  105.13  3.000
 78Y  H7   N   H6  117.88  3.000
 78Y  H7   N   C   121.89  3.000
 78Y  H6   N   C   120.18  3.000
 78Y  C2   C1  C   128.74  3.000
 78Y  C2   C1  N1  108.37  3.000
 78Y  C    C1  N1  122.89  3.000
 78Y  C3   C2  C1  130.54  3.000
 78Y  C1   C2  N3  106.98  3.000
 78Y  C3   C2  N3  122.48  3.000
 78Y  H10  C3  H9  108.56  3.000
 78Y  H10  C3  H8  107.27  3.000
 78Y  H9   C3  H8  108.56  3.000
 78Y  H10  C3  C2  111.01  3.000
 78Y  H9   C3  C2  110.35  3.000
 78Y  H8   C3  C2  111.00  3.000
 78Y  C1   C   N   115.38  3.000
 78Y  N    C   O   124.31  3.000
 78Y  C1   C   O   120.31  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
 78Y  CONST_01  C2  N3  N2  C4   180.00   0.0  0
 78Y  CONST_02  C1  N1  N2  C4   180.00   0.0  0
 78Y  CONST_03  C7  C6  C5  C4     0.00   0.0  0
 78Y  CONST_04  C7  C8  C9  C4     0.00   0.0  0
 78Y  CONST_05  N3  N2  C4  C5   180.00   0.0  0
 78Y  CONST_06  N1  N2  C4  C5     0.00   0.0  0
 78Y  CONST_07  C8  C9  C4  C5     0.00   0.0  0
 78Y  CONST_08  C8  C7  C6  C5     0.00   0.0  0
 78Y  CONST_09  N2  C4  C5  C6   180.00   0.0  0
 78Y  CONST_10  C9  C4  C5  C6     0.00   0.0  0
 78Y  CONST_11  C9  C8  C7  C6     0.00   0.0  0
 78Y  CONST_12  N3  C2  C1  N1     0.00   0.0  0
 78Y  CONST_13  C2  N3  N2  N1     0.00   0.0  0
 78Y  CONST_14  C9  C4  N2  N1   180.00   0.0  0
 78Y  CONST_15  N2  C4  C9  C8   180.00   0.0  0
 78Y  CONST_16  C1  C2  N3  N2     0.00   0.0  0
 78Y  CONST_17  C2  C1  N1  N2     0.00   0.0  0
 78Y  CONST_18  N3  N2  C4  C9     0.00   0.0  0
 78Y  CONST_19  C1  N1  N2  N3     0.00   0.0  0
 78Y  CONST_20  C3  C2  C1  N1   180.00   0.0  0
 78Y  CONST_21  C3  C2  N3  N2   180.00   0.0  0
 78Y  CONST_22  C   C1  N1  N2   180.00   0.0  0
 78Y  CONST_23  C   C1  C2  N3   180.00   0.0  0
 78Y  CONST_24  H2  C6  C5  C4   180.00   0.0  0
 78Y  CONST_25  H4  C8  C9  C4   180.00   0.0  0
 78Y  CONST_26  H5  C9  C4  C5   180.00   0.0  0
 78Y  CONST_27  H3  C7  C6  C5   180.00   0.0  0
 78Y  CONST_28  H1  C5  C6  C7   180.00   0.0  0
 78Y  CONST_29  H6  N   C   C1   180.00   0.0  0
 78Y  CONST_30  H7  N   C   C1     0.00   0.0  0
 78Y  Var_01    O   C   C1  N1  -178.71  30.0  2
 78Y  Var_02    H8  C3  C2  N3  -121.06  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
 78Y  plan-1  C4  0.020
 78Y  plan-1  N1  0.020
 78Y  plan-1  N2  0.020
 78Y  plan-1  N3  0.020
 78Y  plan-1  C1  0.020
 78Y  plan-1  C2  0.020
 78Y  plan-1  C3  0.020
 78Y  plan-1  C   0.020
 78Y  plan-2  C4  0.020
 78Y  plan-2  C5  0.020
 78Y  plan-2  C6  0.020
 78Y  plan-2  C7  0.020
 78Y  plan-2  C8  0.020
 78Y  plan-2  N2  0.020
 78Y  plan-2  C9  0.020
 78Y  plan-2  H1  0.020
 78Y  plan-2  H2  0.020
 78Y  plan-2  H3  0.020
 78Y  plan-2  H4  0.020
 78Y  plan-2  H5  0.020
 78Y  plan-3  O   0.020
 78Y  plan-3  N   0.020
 78Y  plan-3  C1  0.020
 78Y  plan-3  H6  0.020
 78Y  plan-3  H7  0.020
 78Y  plan-3  C   0.020

