# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 10:35:38 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: ~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1cn(nn1)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
 NK5  NK5  ~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide  ligand  23  15  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NK5
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
 NK5  C4   C  CR6   0   0.380   1.9690   0.0180  -0.0560
 NK5  C2   C  CR16  0  -0.248   4.1792   0.9004   0.1830
 NK5  C3   C  CR16  0  -0.284   2.8088   1.1067   0.1400
 NK5  C1   C  CR16  0  -0.250   4.7056  -0.3768   0.0425
 NK5  C6   C  CR16  0  -0.248   3.8535  -1.4557  -0.1487
 NK5  C16  C  CR15  0  -0.017  -0.4090  -0.6453   0.2235
 NK5  C17  C  C     0   0.494  -2.9437  -0.4119   0.1612
 NK5  C5   C  CR16  0  -0.304   2.4814  -1.2632  -0.2057
 NK5  N12  N  NR5   0  -0.391   0.5680   0.2158  -0.1041
 NK5  N13  N  N     0  -0.076   0.0598   1.3730  -0.5257
 NK5  N14  N  N     0  -0.296  -1.2145   1.2836  -0.4769
 NK5  C15  C  CR5   0  -0.006  -1.5581   0.0578  -0.0220
 NK5  N18  N  NH1   0  -0.375  -3.8694   0.5102  -0.1567
 NK5  O19  O  OH1   0  -0.537  -5.1776   0.1436  -0.2215
 NK5  O20  O  O     0  -0.460  -3.1883  -1.5263   0.5874
 NK5  H1   H  HCR6  0   0.271   4.8369   1.7452   0.3368
 NK5  H2   H  HCR6  0   0.284   2.4024   2.1005   0.2663
 NK5  H3   H  HCR6  0   0.269   5.7757  -0.5299   0.0808
 NK5  H4   H  HCR6  0   0.272   4.2536  -2.4536  -0.2671
 NK5  H5   H  HCR5  0   0.333  -0.2306  -1.6340   0.6084
 NK5  H6   H  HCR6  0   0.288   1.8268  -2.1068  -0.3812
 NK5  H7   H  HNH1  0   0.420  -3.6310   1.3517  -0.6647
 NK5  H8   H  HOH1  0   0.481  -5.5837   0.4528   0.5989

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
 NK5  C6   C5   aromatic  1.387  0.020  1.387
 NK5  C6   C1   aromatic  1.388  0.020  1.388
 NK5  C5   C4   aromatic  1.388  0.020  1.388
 NK5  N13  N14  aromatic  1.278  0.020  1.278
 NK5  N13  N12  aromatic  1.332  0.020  1.332
 NK5  N14  C15  aromatic  1.352  0.020  1.352
 NK5  C1   C2   aromatic  1.389  0.020  1.389
 NK5  C4   N12  single    1.416  0.020  1.416
 NK5  C4   C3   aromatic  1.389  0.020  1.389
 NK5  N12  C16  aromatic  1.343  0.020  1.343
 NK5  C15  C16  aromatic  1.369  0.020  1.369
 NK5  C15  C17  single    1.474  0.020  1.474
 NK5  C2   C3   aromatic  1.386  0.020  1.386
 NK5  N18  O19  single    1.360  0.020  1.360
 NK5  N18  C17  single    1.345  0.020  1.345
 NK5  C17  O20  double    1.218  0.020  1.218
 NK5  C2   H1   single    0.930  0.020  1.080
 NK5  C3   H2   single    0.930  0.020  1.080
 NK5  C1   H3   single    0.930  0.020  1.080
 NK5  C6   H4   single    0.930  0.020  1.080
 NK5  C16  H5   single    0.930  0.020  1.080
 NK5  C5   H6   single    0.930  0.020  1.080
 NK5  N18  H7   single    0.890  0.020  1.040
 NK5  O19  H8   single    0.850  0.020  0.980

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
 NK5  N12  C4   C5   119.38  3.000
 NK5  N12  C4   C3   119.58  3.000
 NK5  C5   C4   C3   121.04  3.000
 NK5  H1   C2   C1   120.15  3.000
 NK5  H1   C2   C3   119.29  3.000
 NK5  C1   C2   C3   120.56  3.000
 NK5  H2   C3   C2   120.31  3.000
 NK5  H2   C3   C4   120.65  3.000
 NK5  C2   C3   C4   119.04  3.000
 NK5  H3   C1   C6   120.15  3.000
 NK5  H3   C1   C2   120.11  3.000
 NK5  C6   C1   C2   119.75  3.000
 NK5  H4   C6   C5   119.31  3.000
 NK5  H4   C6   C1   120.34  3.000
 NK5  C5   C6   C1   120.35  3.000
 NK5  H5   C16  C15  132.46  3.000
 NK5  H5   C16  N12  123.77  3.000
 NK5  C15  C16  N12  103.75  3.000
 NK5  O20  C17  N18  124.89  3.000
 NK5  O20  C17  C15  121.58  3.000
 NK5  N18  C17  C15  113.52  3.000
 NK5  H6   C5   C6   119.80  3.000
 NK5  H6   C5   C4   120.92  3.000
 NK5  C6   C5   C4   119.27  3.000
 NK5  N13  N12  C16  110.89  3.000
 NK5  C16  N12  C4   128.48  3.000
 NK5  N13  N12  C4   120.63  3.000
 NK5  N14  N13  N12  107.90  3.000
 NK5  C15  N14  N13  109.25  3.000
 NK5  N14  C15  C17  124.72  3.000
 NK5  C17  C15  C16  127.07  3.000
 NK5  N14  C15  C16  108.21  3.000
 NK5  H7   N18  O19  115.28  3.000
 NK5  H7   N18  C17  121.81  3.000
 NK5  O19  N18  C17  119.24  3.000
 NK5  H8   O19  N18  106.12  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
 NK5  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 NK5  CONST_02  N14  N13  N12  C4   180.00   0.0  0
 NK5  CONST_03  C15  C16  N12  C4   180.00   0.0  0
 NK5  CONST_04  C1   C2   C3   C4     0.00   0.0  0
 NK5  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 NK5  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 NK5  CONST_07  N12  C4   C3   C2   180.00   0.0  0
 NK5  CONST_08  C6   C5   C4   C3     0.00   0.0  0
 NK5  CONST_11  C6   C1   C2   C3     0.00   0.0  0
 NK5  CONST_12  N12  C4   C5   C6   180.00   0.0  0
 NK5  CONST_13  N14  N13  N12  C16    0.00   0.0  0
 NK5  CONST_15  N13  N14  C15  C16    0.00   0.0  0
 NK5  CONST_17  C15  N14  N13  N12    0.00   0.0  0
 NK5  CONST_18  N14  C15  C16  N12    0.00   0.0  0
 NK5  CONST_19  C15  C16  N12  N13    0.00   0.0  0
 NK5  CONST_20  N13  N14  C15  C17  180.00   0.0  0
 NK5  CONST_21  N12  C16  C15  C17  180.00   0.0  0
 NK5  CONST_22  H4   C6   C5   C4   180.00   0.0  0
 NK5  CONST_23  H5   C16  N12  C4     0.00   0.0  0
 NK5  CONST_24  H1   C2   C3   C4   180.00   0.0  0
 NK5  CONST_25  H6   C5   C4   C3   180.00   0.0  0
 NK5  CONST_26  H3   C1   C2   C3   180.00   0.0  0
 NK5  CONST_27  H2   C3   C2   C1   180.00   0.0  0
 NK5  CONST_28  O19  N18  C17  C15  180.00   0.0  0
 NK5  CONST_29  H7   N18  C17  C15    0.00   0.0  0
 NK5  CONST_30  O20  C17  N18  O19    0.00   0.0  0
 NK5  Var_01    N18  C17  C15  C16  179.60  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
 NK5  plan-1  C4   0.020
 NK5  plan-1  C16  0.020
 NK5  plan-1  C17  0.020
 NK5  plan-1  N12  0.020
 NK5  plan-1  N13  0.020
 NK5  plan-1  N14  0.020
 NK5  plan-1  C15  0.020
 NK5  plan-1  H5   0.020
 NK5  plan-2  C4   0.020
 NK5  plan-2  C2   0.020
 NK5  plan-2  C3   0.020
 NK5  plan-2  C1   0.020
 NK5  plan-2  C6   0.020
 NK5  plan-2  C5   0.020
 NK5  plan-2  N12  0.020
 NK5  plan-2  H1   0.020
 NK5  plan-2  H2   0.020
 NK5  plan-2  H3   0.020
 NK5  plan-2  H4   0.020
 NK5  plan-2  H6   0.020
 NK5  plan-3  C17  0.020
 NK5  plan-3  C15  0.020
 NK5  plan-3  N18  0.020
 NK5  plan-3  O19  0.020
 NK5  plan-3  O20  0.020
 NK5  plan-3  H7   0.020

