K0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | doub | 1.22Å | 1.24Å | |
| C4 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.46Å | |
| C2 | N | sing | 1.35Å | 1.36Å | |
| C3 | N3 | sing | 1.34Å | 1.42Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.46Å | 1.48Å | |
| N3 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | C3 | 121.2° | 120.0° |
| O | C2 | N | 122.4° | 120.0° |
| C3 | C4 | N1 | 104.4° | 106.8° |
| C4 | C3 | C2 | 125.7° | 125.8° |
| C4 | C3 | N3 | 108.7° | 108.4° |
| C3 | C4 | H2 | 127.8° | 126.6° |
| C4 | N1 | N2 | 110.1° | 106.8° |
| C4 | N1 | H1 | 125.0° | 126.6° |
| N1 | C4 | H2 | 127.8° | 126.6° |
| C3 | C2 | N | 116.4° | 120.0° |
| C2 | C3 | N3 | 125.7° | 125.8° |
| C2 | N | C1 | 121.7° | 120.0° |
| C2 | N | H3 | 119.1° | 120.0° |
| C3 | N3 | N2 | 107.8° | 109.5° |
| N1 | N2 | N3 | 109.0° | 108.4° |
| N2 | N1 | H1 | 124.9° | 126.6° |
| C | C1 | N | 111.8° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C | C1 | H7 | 108.9° | 109.5° |
| C | C1 | H8 | 108.9° | 109.5° |
| C1 | N | H3 | 119.2° | 120.0° |
| N | C1 | H7 | 108.9° | 109.5° |
| N | C1 | H8 | 108.9° | 109.4° |
| H4 | C | H5 | 109.4° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.4° | 109.4° |
| H7 | C1 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C3 | C4 | 5.2° | 0.0° |
| O | C2 | C3 | N | 179.3° | 180.0° |
| O | C2 | C3 | N3 | 175.9° | 180.0° |
| O | C2 | N | C1 | 0.5° | 0.0° |
| O | C2 | N | H3 | 179.5° | 180.0° |
| C3 | C4 | N1 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | N3 | 178.8° | 180.0° |
| C4 | C3 | C2 | N | 174.1° | 180.0° |
| C3 | C4 | N1 | N2 | 0.1° | 0.0° |
| C4 | C3 | N3 | N2 | 0.2° | 0.0° |
| C3 | C4 | N1 | H1 | 179.9° | 179.7° |
| N1 | C4 | C3 | C2 | 179.1° | 180.0° |
| N1 | C4 | C3 | N3 | 0.1° | 0.0° |
| C4 | N1 | N2 | H1 | 180.0° | 179.7° |
| C4 | N1 | N2 | N3 | 0.2° | 0.0° |
| C3 | C2 | N | C1 | 179.8° | 180.0° |
| C2 | C3 | N3 | N2 | 179.2° | 180.0° |
| C2 | C3 | C4 | H2 | 0.9° | 0.1° |
| C3 | C2 | N | H3 | 0.2° | 0.0° |
| N | C2 | C3 | N3 | 4.7° | 0.0° |
| C2 | N | C1 | C | 77.6° | 180.0° |
| C2 | N | C1 | H3 | 180.0° | 180.0° |
| C2 | N | C1 | H7 | 162.0° | 60.0° |
| C2 | N | C1 | H8 | 42.7° | 60.0° |
| C3 | N3 | N2 | N1 | 0.3° | 0.0° |
| N3 | C3 | C4 | H2 | 179.9° | 179.9° |
| N2 | N1 | C4 | H2 | 179.9° | 179.9° |
| C | C1 | N | H7 | 120.4° | 120.0° |
| C | C1 | N | H8 | 120.4° | 120.0° |
| C | C1 | N | H3 | 102.4° | 0.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C | C1 | H7 | H8 | 118.9° | 120.0° |
| N | C1 | C | H4 | 180.0° | 60.0° |
| N | C1 | C | H5 | 60.0° | 60.0° |
| N | C1 | C | H6 | 60.0° | 180.0° |
| N | C1 | H7 | H8 | 118.9° | 120.0° |
| N3 | N2 | N1 | H1 | 179.7° | 179.7° |
| H1 | N1 | C4 | H2 | 0.1° | 0.4° |
| H3 | N | C1 | H7 | 18.0° | 120.0° |
| H3 | N | C1 | H8 | 137.2° | 120.0° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H4 | C | C1 | H7 | 59.6° | 179.9° |
| H4 | C | C1 | H8 | 59.6° | 60.0° |
| H5 | C | C1 | H7 | 60.4° | 60.0° |
| H5 | C | C1 | H8 | 179.7° | 180.0° |
| H6 | C | C1 | H7 | 179.7° | 59.9° |
| H6 | C | C1 | H8 | 60.4° | 60.0° |
