K2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | sing | 1.43Å | 1.43Å | |
| O | C4 | sing | 1.36Å | 1.38Å | |
| N2 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.41Å | Aromatic |
| N | C1 | sing | 1.38Å | 1.37Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| C4 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | O | C4 | 126.1° | 117.0° |
| O | C5 | H1 | 109.5° | 109.5° |
| O | C5 | H2 | 109.4° | 109.4° |
| O | C5 | H3 | 109.4° | 109.5° |
| O | C4 | N2 | 115.5° | 120.5° |
| O | C4 | C3 | 120.0° | 120.4° |
| C4 | N2 | C1 | 114.0° | 120.6° |
| N2 | C4 | C3 | 124.4° | 119.1° |
| N2 | C1 | N | 115.2° | 119.2° |
| N2 | C1 | N1 | 125.4° | 121.7° |
| C1 | N | C | 123.5° | 120.0° |
| N | C1 | N1 | 119.4° | 119.2° |
| C1 | N | H4 | 105.9° | 120.0° |
| C | N | H4 | 105.9° | 120.0° |
| N | C | H5 | 109.5° | 109.5° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.5° |
| C4 | C3 | C2 | 114.9° | 118.4° |
| C4 | C3 | H9 | 122.6° | 120.8° |
| C1 | N1 | C2 | 117.1° | 120.9° |
| C3 | C2 | N1 | 124.1° | 119.3° |
| C3 | C2 | H8 | 118.0° | 120.3° |
| C2 | C3 | H9 | 122.6° | 120.8° |
| N1 | C2 | H8 | 118.0° | 120.4° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.4° |
| H5 | C | H7 | 109.5° | 109.4° |
| H6 | C | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | O | C4 | N2 | 176.7° | 0.0° |
| C5 | O | C4 | C3 | 0.7° | 180.0° |
| O | C5 | H1 | H2 | 120.0° | 120.0° |
| O | C5 | H1 | H3 | 120.0° | 120.0° |
| O | C5 | H2 | H3 | 119.9° | 120.0° |
| O | C4 | N2 | C3 | 177.3° | 180.0° |
| O | C4 | N2 | C1 | 176.5° | 180.0° |
| O | C4 | C3 | C2 | 175.7° | 180.0° |
| C4 | O | C5 | H1 | 180.0° | 60.0° |
| C4 | O | C5 | H2 | 60.0° | 60.0° |
| C4 | O | C5 | H3 | 60.0° | 180.0° |
| O | C4 | C3 | H9 | 4.3° | 0.1° |
| C4 | N2 | C1 | N | 177.9° | 180.0° |
| C4 | N2 | C1 | N1 | 0.7° | 0.0° |
| N2 | C4 | C3 | C2 | 1.5° | 0.0° |
| N2 | C4 | C3 | H9 | 178.5° | 179.9° |
| N2 | C1 | N | N1 | 178.7° | 180.0° |
| N2 | C1 | N | C | 179.0° | 180.0° |
| C1 | N2 | C4 | C3 | 0.8° | 0.0° |
| N2 | C1 | N1 | C2 | 1.4° | 0.0° |
| N2 | C1 | N | H4 | 57.1° | 0.0° |
| C1 | N | C | H4 | 121.9° | 180.0° |
| N | C1 | N1 | C2 | 177.2° | 180.0° |
| C1 | N | C | H5 | 180.0° | 60.0° |
| C1 | N | C | H6 | 60.0° | 60.0° |
| C1 | N | C | H7 | 60.0° | 180.0° |
| C | N | C1 | N1 | 0.3° | 0.0° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| N | C | H5 | H7 | 120.0° | 120.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | N1 | 0.8° | 0.0° |
| C4 | C3 | C2 | H8 | 179.2° | 179.9° |
| C1 | N1 | C2 | C3 | 0.5° | 0.0° |
| N1 | C1 | N | H4 | 121.6° | 180.0° |
| C1 | N1 | C2 | H8 | 179.5° | 179.9° |
| C3 | C2 | N1 | H8 | 180.0° | 179.9° |
| N1 | C2 | C3 | H9 | 179.2° | 179.9° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | N | C | H5 | 58.1° | 120.0° |
| H4 | N | C | H6 | 178.1° | 120.0° |
| H4 | N | C | H7 | 62.0° | 0.0° |
| H5 | C | H6 | H7 | 120.0° | 119.9° |
| H8 | C2 | C3 | H9 | 0.8° | 0.1° |
