K3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.50Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.38Å | |
| C2 | N2 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.31Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.9° | 118.0° |
| C4 | C3 | C2 | 118.2° | 117.9° |
| C3 | C4 | H1 | 120.1° | 121.0° |
| C4 | C3 | H11 | 120.9° | 121.0° |
| C4 | C5 | C6 | 122.5° | 120.0° |
| C4 | C5 | N1 | 119.8° | 120.0° |
| C5 | C4 | H1 | 120.0° | 121.0° |
| C3 | C2 | N | 124.6° | 120.2° |
| C3 | C2 | N2 | 118.3° | 119.7° |
| C2 | C3 | H11 | 120.9° | 121.1° |
| C | C1 | N | 112.1° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.4° | 109.4° |
| C1 | C | H8 | 109.5° | 109.4° |
| C | C1 | H9 | 108.8° | 109.5° |
| C | C1 | H10 | 108.8° | 109.5° |
| C1 | N | C2 | 121.5° | 120.0° |
| C1 | N | H5 | 106.4° | 119.9° |
| N | C1 | H9 | 108.8° | 109.4° |
| N | C1 | H10 | 108.8° | 109.5° |
| C6 | C5 | N1 | 117.7° | 120.0° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | N1 | N2 | 122.0° | 122.3° |
| N | C2 | N2 | 117.0° | 120.1° |
| C2 | N | H5 | 106.4° | 120.1° |
| C2 | N2 | N1 | 121.8° | 122.1° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 177.2° | 180.0° |
| C3 | C4 | C5 | N1 | 0.7° | 0.0° |
| C4 | C3 | C2 | N | 175.7° | 180.0° |
| C4 | C3 | C2 | N2 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | N1 | 177.9° | 180.0° |
| C4 | C5 | N1 | N2 | 1.5° | 0.0° |
| C4 | C5 | C6 | H2 | 177.9° | 90.0° |
| C4 | C5 | C6 | H3 | 62.1° | 150.0° |
| C4 | C5 | C6 | H4 | 57.9° | 30.0° |
| C5 | C4 | C3 | H11 | 180.0° | 180.0° |
| C3 | C2 | N | C1 | 2.2° | 0.0° |
| C3 | C2 | N | N2 | 175.8° | 180.0° |
| C3 | C2 | N2 | N1 | 0.8° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | N | H5 | 119.5° | 180.0° |
| C | C1 | N | H9 | 120.4° | 120.1° |
| C | C1 | N | H10 | 120.4° | 120.0° |
| C | C1 | N | C2 | 169.7° | 180.0° |
| C | C1 | N | H5 | 48.0° | 0.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 119.9° |
| C | C1 | H9 | H10 | 118.8° | 120.0° |
| C1 | N | C2 | H5 | 121.7° | 180.0° |
| C1 | N | C2 | N2 | 173.6° | 180.0° |
| N | C1 | C | H6 | 180.0° | 60.0° |
| N | C1 | C | H7 | 60.0° | 60.1° |
| N | C1 | C | H8 | 60.0° | 180.0° |
| N | C1 | H9 | H10 | 118.8° | 120.0° |
| C6 | C5 | N1 | N2 | 176.4° | 180.0° |
| C6 | C5 | C4 | H1 | 2.8° | 0.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C5 | N1 | N2 | C2 | 1.6° | 0.0° |
| N1 | C5 | C4 | H1 | 179.3° | 180.0° |
| N1 | C5 | C6 | H2 | 0.0° | 90.0° |
| N1 | C5 | C6 | H3 | 120.0° | 30.1° |
| N1 | C5 | C6 | H4 | 120.0° | 150.0° |
| N | C2 | N2 | N1 | 175.2° | 180.0° |
| C2 | N | C1 | H9 | 69.9° | 59.9° |
| C2 | N | C1 | H10 | 49.3° | 60.0° |
| N | C2 | C3 | H11 | 4.3° | 0.0° |
| N2 | C2 | N | H5 | 64.7° | 0.0° |
| N2 | C2 | C3 | H11 | 180.0° | 180.0° |
| H1 | C4 | C3 | H11 | 0.0° | 0.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | N | C1 | H9 | 168.4° | 120.1° |
| H5 | N | C1 | H10 | 72.4° | 120.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H6 | C | C1 | H9 | 59.6° | 180.0° |
| H6 | C | C1 | H10 | 59.6° | 60.0° |
| H7 | C | C1 | H9 | 60.4° | 59.9° |
| H7 | C | C1 | H10 | 179.6° | 179.9° |
| H8 | C | C1 | H9 | 179.6° | 60.0° |
| H8 | C | C1 | H10 | 60.4° | 60.0° |
