# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 15:30:19 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: 1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(c1)n2cc(C)nn2
#
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
 8DN  8DN  "1-(3,5-dimethylphenyl)-4-methyl-1H-1,2,3-triazole"
  ligand  27  14  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8DN
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
 8DN  C1   C  CH3   0  -0.731  -14.2390  20.4414   -9.2870
 8DN  C2   C  CR5   0   0.146  -15.4596  20.1193  -10.0742
 8DN  C6   C  CR15  0  -0.102  -15.8119  18.9550  -10.7060
 8DN  N3   N  N     0  -0.305  -16.4600  21.0079  -10.2764
 8DN  N4   N  N     0  -0.107  -17.3870  20.4652  -10.9842
 8DN  N5   N  NR5   0  -0.375  -17.0160  19.2222  -11.2538
 8DN  C7   C  CR6   0   0.406  -17.8424  18.3705  -12.0237
 8DN  C8   C  CR16  0  -0.356  -19.2213  18.4939  -11.9291
 8DN  C9   C  CR6   0   0.121  -20.0387  17.6597  -12.6834
 8DN  C10  C  CR16  0  -0.346  -19.4484  16.7092  -13.5121
 8DN  C11  C  CR6   0   0.122  -18.0665  16.5780  -13.6081
 8DN  C12  C  CR16  0  -0.371  -17.2601  17.4265  -12.8560
 8DN  C13  C  CH3   0  -0.721  -17.4529  15.5712  -14.5364
 8DN  C14  C  CH3   0  -0.721  -21.5319  17.7564  -12.5706
 8DN  H1   H  HCH3  0   0.252  -14.3098  21.4462   -8.8743
 8DN  H2   H  HCH3  0   0.252  -14.1034  19.7461   -8.4591
 8DN  H3   H  HCH3  0   0.252  -13.3411  20.3954   -9.9035
 8DN  H4   H  HCR5  0   0.310  -15.3305  17.9949  -10.7808
 8DN  H5   H  HCR6  0   0.266  -19.6583  19.2285  -11.2652
 8DN  H6   H  HCR6  0   0.246  -20.0831  16.0533  -14.0978
 8DN  H7   H  HCR6  0   0.272  -16.1822  17.3560  -12.9379
 8DN  H8   H  HCH3  0   0.252  -17.2840  16.0064  -15.5234
 8DN  H9   H  HCH3  0   0.247  -16.4896  15.2210  -14.1672
 8DN  H10  H  HCH3  0   0.247  -18.1014  14.7064  -14.6699
 8DN  H11  H  HCH3  0   0.252  -21.9062  17.0823  -11.7976
 8DN  H12  H  HCH3  0   0.247  -21.8493  18.7638  -12.3047
 8DN  H13  H  HCH3  0   0.247  -22.0204  17.4805  -13.5044

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
 8DN  C13  C11  single    1.501  0.020  1.501
 8DN  C11  C10  aromatic  1.391  0.020  1.391
 8DN  C11  C12  aromatic  1.391  0.020  1.391
 8DN  C10  C9   aromatic  1.392  0.020  1.392
 8DN  C12  C7   aromatic  1.387  0.020  1.387
 8DN  C9   C14  single    1.501  0.020  1.501
 8DN  C9   C8   aromatic  1.390  0.020  1.390
 8DN  C7   C8   aromatic  1.388  0.020  1.388
 8DN  C7   N5   single    1.415  0.020  1.415
 8DN  N5   N4   aromatic  1.325  0.020  1.325
 8DN  N5   C6   aromatic  1.350  0.020  1.350
 8DN  N4   N3   aromatic  1.286  0.020  1.286
 8DN  C6   C2   aromatic  1.371  0.020  1.371
 8DN  N3   C2   aromatic  1.353  0.020  1.353
 8DN  C2   C1   single    1.488  0.020  1.488
 8DN  C1   H1   single    0.970  0.020  1.090
 8DN  C1   H2   single    0.970  0.020  1.090
 8DN  C1   H3   single    0.970  0.020  1.090
 8DN  C6   H4   single    0.930  0.020  1.080
 8DN  C8   H5   single    0.930  0.020  1.080
 8DN  C10  H6   single    0.930  0.020  1.080
 8DN  C12  H7   single    0.930  0.020  1.080
 8DN  C13  H8   single    0.970  0.020  1.090
 8DN  C13  H9   single    0.970  0.020  1.090
 8DN  C13  H10  single    0.970  0.020  1.090
 8DN  C14  H11  single    0.970  0.020  1.090
 8DN  C14  H12  single    0.970  0.020  1.090
 8DN  C14  H13  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
 8DN  H3   C1   H2   107.47  3.000
 8DN  H3   C1   H1   107.87  3.000
 8DN  H2   C1   H1   108.00  3.000
 8DN  H3   C1   C2   111.55  3.000
 8DN  H2   C1   C2   111.46  3.000
 8DN  H1   C1   C2   110.31  3.000
 8DN  N3   C2   C6   107.39  3.000
 8DN  N3   C2   C1   122.91  3.000
 8DN  C6   C2   C1   129.70  3.000
 8DN  H4   C6   N5   123.18  3.000
 8DN  H4   C6   C2   132.42  3.000
 8DN  N5   C6   C2   104.38  3.000
 8DN  N4   N3   C2   109.75  3.000
 8DN  N5   N4   N3   107.81  3.000
 8DN  C7   N5   N4   120.80  3.000
 8DN  N4   N5   C6   110.67  3.000
 8DN  C7   N5   C6   128.53  3.000
 8DN  C12  C7   C8   121.25  3.000
 8DN  C8   C7   N5   119.33  3.000
 8DN  C12  C7   N5   119.42  3.000
 8DN  H5   C8   C9   120.18  3.000
 8DN  H5   C8   C7   120.23  3.000
 8DN  C9   C8   C7   119.60  3.000
 8DN  C14  C9   C10  120.70  3.000
 8DN  C14  C9   C8   120.37  3.000
 8DN  C10  C9   C8   118.90  3.000
 8DN  H6   C10  C11  119.15  3.000
 8DN  H6   C10  C9   119.09  3.000
 8DN  C11  C10  C9   121.76  3.000
 8DN  C13  C11  C12  120.44  3.000
 8DN  C12  C11  C10  118.74  3.000
 8DN  C13  C11  C10  120.79  3.000
 8DN  H7   C12  C11  119.74  3.000
 8DN  H7   C12  C7   120.50  3.000
 8DN  C11  C12  C7   119.75  3.000
 8DN  H10  C13  H9   108.23  3.000
 8DN  H10  C13  H8   107.33  3.000
 8DN  H9   C13  H8   107.33  3.000
 8DN  H10  C13  C11  111.41  3.000
 8DN  H9   C13  C11  111.56  3.000
 8DN  H8   C13  C11  110.79  3.000
 8DN  H13  C14  H12  108.23  3.000
 8DN  H13  C14  H11  107.27  3.000
 8DN  H12  C14  H11  107.36  3.000
 8DN  H13  C14  C9   111.44  3.000
 8DN  H12  C14  C9   111.59  3.000
 8DN  H11  C14  C9   110.77  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
 8DN  CONST_01  C7   N5   C6   C2    180.00   0.0  0
 8DN  CONST_02  N4   N5   C6   C2      0.00   0.0  0
 8DN  CONST_03  N5   N4   N3   C2      0.00   0.0  0
 8DN  CONST_06  N3   N4   N5   C6      0.00   0.0  0
 8DN  CONST_07  N4   N3   C2   C6      0.00   0.0  0
 8DN  CONST_08  C7   N5   N4   N3    180.00   0.0  0
 8DN  CONST_09  N5   C6   C2   N3      0.00   0.0  0
 8DN  CONST_12  C11  C12  C7   N5    180.00   0.0  0
 8DN  CONST_13  C9   C8   C7   N5    180.00   0.0  0
 8DN  CONST_14  C10  C11  C12  C7      0.00   0.0  0
 8DN  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 8DN  CONST_16  C11  C10  C9   C8      0.00   0.0  0
 8DN  CONST_17  C11  C12  C7   C8      0.00   0.0  0
 8DN  CONST_18  C12  C11  C10  C9      0.00   0.0  0
 8DN  CONST_19  C12  C7   C8   C9      0.00   0.0  0
 8DN  CONST_20  N5   C6   C2   C1    180.00   0.0  0
 8DN  CONST_21  N4   N3   C2   C1    180.00   0.0  0
 8DN  CONST_22  C13  C11  C12  C7    180.00   0.0  0
 8DN  CONST_23  C14  C9   C8   C7    180.00   0.0  0
 8DN  CONST_24  C13  C11  C10  C9    180.00   0.0  0
 8DN  CONST_25  C14  C9   C10  C11   180.00   0.0  0
 8DN  CONST_26  H4   C6   C2   N3    180.00   0.0  0
 8DN  CONST_27  H4   C6   N5   N4    180.00   0.0  0
 8DN  CONST_28  H7   C12  C7   N5      0.00   0.0  0
 8DN  CONST_29  H5   C8   C7   N5      0.00   0.0  0
 8DN  CONST_30  H4   C6   N5   C7      0.00   0.0  0
 8DN  CONST_31  H6   C10  C9   C8    180.00   0.0  0
 8DN  CONST_32  H7   C12  C7   C8    180.00   0.0  0
 8DN  CONST_33  H7   C12  C11  C10   180.00   0.0  0
 8DN  CONST_34  H5   C8   C9   C10   180.00   0.0  0
 8DN  CONST_35  H6   C10  C11  C12   180.00   0.0  0
 8DN  CONST_36  H5   C8   C7   C12   180.00   0.0  0
 8DN  Var_01    H1   C1   C2   C6   -176.64  30.0  2
 8DN  Var_02    H2   C1   C2   C6    -56.66  30.0  2
 8DN  Var_03    H3   C1   C2   C6     63.48  30.0  2
 8DN  Var_04    H1   C1   C2   N3      3.04  30.0  2
 8DN  Var_05    H2   C1   C2   N3    123.02  30.0  2
 8DN  Var_06    H3   C1   C2   N3   -116.84  30.0  2
 8DN  Var_07    H11  C14  C9   C8    -90.61  30.0  2
 8DN  Var_08    H12  C14  C9   C8     28.94  30.0  2
 8DN  Var_09    H13  C14  C9   C8    150.05  30.0  2
 8DN  Var_10    H8   C13  C11  C10    89.75  30.0  2
 8DN  Var_11    H9   C13  C11  C10  -150.73  30.0  2
 8DN  Var_12    H10  C13  C11  C10   -29.66  30.0  2
 8DN  Var_13    H11  C14  C9   C10    87.45  30.0  2
 8DN  Var_14    H12  C14  C9   C10  -153.01  30.0  2
 8DN  Var_15    H13  C14  C9   C10   -31.89  30.0  2
 8DN  Var_16    H8   C13  C11  C12   -88.30  30.0  2
 8DN  Var_17    H9   C13  C11  C12    31.22  30.0  2
 8DN  Var_18    H10  C13  C11  C12   152.29  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
 8DN  plan-1  C1   0.020
 8DN  plan-1  C2   0.020
 8DN  plan-1  C6   0.020
 8DN  plan-1  N3   0.020
 8DN  plan-1  N4   0.020
 8DN  plan-1  N5   0.020
 8DN  plan-1  C7   0.020
 8DN  plan-1  H4   0.020
 8DN  plan-2  N5   0.020
 8DN  plan-2  C7   0.020
 8DN  plan-2  C8   0.020
 8DN  plan-2  C9   0.020
 8DN  plan-2  C10  0.020
 8DN  plan-2  C11  0.020
 8DN  plan-2  C12  0.020
 8DN  plan-2  C13  0.020
 8DN  plan-2  C14  0.020
 8DN  plan-2  H5   0.020
 8DN  plan-2  H6   0.020
 8DN  plan-2  H7   0.020

