KNU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| O | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.34Å | |
| CL | C4 | sing | 1.74Å | 1.74Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | F | sing | 1.35Å | 1.36Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | 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) |
| C9 | C8 | O | 121.9° | 120.1° |
| C9 | C8 | N | 116.2° | 119.9° |
| C8 | C9 | H3 | 109.5° | 109.5° |
| C8 | C9 | H4 | 109.5° | 109.5° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| O | C8 | N | 122.0° | 120.0° |
| C8 | N | C1 | 121.7° | 120.0° |
| C8 | N | H6 | 119.2° | 120.0° |
| CL | C4 | C3 | 119.0° | 120.0° |
| CL | C4 | C5 | 119.2° | 120.0° |
| N | C1 | C2 | 111.9° | 109.4° |
| N | C1 | C | 109.1° | 109.5° |
| C1 | N | H6 | 119.1° | 120.0° |
| N | C1 | H7 | 108.5° | 109.5° |
| C4 | C3 | C2 | 119.8° | 120.1° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C4 | C3 | H11 | 120.1° | 119.9° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C3 | C2 | C7 | 119.1° | 120.0° |
| C2 | C3 | H11 | 120.1° | 120.0° |
| C4 | C5 | C6 | 117.1° | 120.0° |
| C4 | C5 | H1 | 121.4° | 120.0° |
| C2 | C1 | C | 111.5° | 109.5° |
| C1 | C2 | C7 | 120.5° | 120.0° |
| C2 | C1 | H7 | 107.9° | 109.4° |
| C | C1 | H7 | 107.8° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C2 | C7 | C6 | 118.8° | 120.0° |
| C2 | C7 | H2 | 120.6° | 120.0° |
| C5 | C6 | C7 | 123.4° | 119.9° |
| C5 | C6 | F | 118.4° | 120.1° |
| C6 | C5 | H1 | 121.5° | 120.0° |
| C7 | C6 | F | 118.2° | 120.0° |
| C6 | C7 | H2 | 120.6° | 120.0° |
| H3 | C9 | H4 | 109.4° | 109.5° |
| H3 | C9 | H5 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.4° |
| H9 | C | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | O | N | 179.7° | 180.0° |
| C9 | C8 | N | C1 | 176.6° | 180.0° |
| C8 | C9 | H3 | H4 | 120.0° | 120.0° |
| C8 | C9 | H3 | H5 | 120.0° | 120.0° |
| C8 | C9 | H4 | H5 | 120.0° | 120.0° |
| C9 | C8 | N | H6 | 3.4° | 0.0° |
| O | C8 | N | C1 | 3.7° | 0.0° |
| O | C8 | C9 | H3 | 0.0° | 180.0° |
| O | C8 | C9 | H4 | 120.0° | 59.9° |
| O | C8 | C9 | H5 | 120.0° | 60.0° |
| O | C8 | N | H6 | 176.3° | 180.0° |
| C8 | N | C1 | H6 | 180.0° | 180.0° |
| C8 | N | C1 | C2 | 97.8° | 155.0° |
| C8 | N | C1 | C | 138.3° | 85.0° |
| N | C8 | C9 | H3 | 179.7° | 0.0° |
| N | C8 | C9 | H4 | 59.7° | 120.1° |
| N | C8 | C9 | H5 | 60.3° | 120.0° |
| C8 | N | C1 | H7 | 21.1° | 35.1° |
| CL | C4 | C3 | C5 | 178.9° | 179.7° |
| CL | C4 | C3 | C2 | 177.1° | 179.7° |
| CL | C4 | C5 | C6 | 179.5° | 180.0° |
| CL | C4 | C5 | H1 | 0.6° | 0.0° |
| CL | C4 | C3 | H11 | 2.9° | 0.3° |
| N | C1 | C2 | C3 | 16.2° | 40.3° |
| N | C1 | C2 | C | 122.5° | 120.0° |
| N | C1 | C2 | H7 | 119.3° | 119.9° |
| N | C1 | C | H7 | 117.7° | 120.0° |
| N | C1 | C2 | C7 | 160.7° | 140.0° |
| N | C1 | C | H8 | 180.0° | 60.0° |
| N | C1 | C | H9 | 60.0° | 60.0° |
| N | C1 | C | H10 | 60.0° | 180.0° |
| C4 | C3 | C2 | H11 | 180.0° | 179.5° |
| C4 | C3 | C2 | C1 | 174.2° | 179.8° |
| C4 | C3 | C2 | C7 | 2.7° | 0.5° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H1 | 179.5° | 179.7° |
| C2 | C3 | C4 | C5 | 1.8° | 0.5° |
| C3 | C2 | C1 | C7 | 176.9° | 179.7° |
| C3 | C2 | C1 | C | 106.3° | 79.7° |
| C3 | C2 | C7 | C6 | 1.3° | 0.2° |
| C3 | C2 | C7 | H2 | 178.7° | 179.7° |
| C3 | C2 | C1 | H7 | 135.5° | 160.3° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.0° | 0.0° |
| C4 | C5 | C6 | F | 175.2° | 180.0° |
| C5 | C4 | C3 | H11 | 178.2° | 180.0° |
| C2 | C1 | C | H7 | 118.2° | 120.0° |
| C1 | C2 | C7 | C6 | 175.6° | 179.9° |
| C1 | C2 | C7 | H2 | 4.4° | 0.0° |
| C2 | C1 | N | H6 | 82.2° | 25.1° |
| C2 | C1 | C | H8 | 55.9° | 180.0° |
| C2 | C1 | C | H9 | 175.9° | 60.0° |
| C2 | C1 | C | H10 | 64.1° | 60.0° |
| C1 | C2 | C3 | H11 | 5.8° | 0.3° |
| C | C1 | C2 | C7 | 76.8° | 100.0° |
| C | C1 | N | H6 | 41.6° | 95.0° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C2 | C7 | C6 | C5 | 1.1° | 0.0° |
| C2 | C7 | C6 | H2 | 180.0° | 179.9° |
| C2 | C7 | C6 | F | 176.1° | 179.9° |
| C7 | C2 | C1 | H7 | 41.4° | 20.1° |
| C7 | C2 | C3 | H11 | 177.3° | 180.0° |
| C5 | C6 | C7 | F | 177.2° | 180.0° |
| C5 | C6 | C7 | H2 | 178.9° | 179.9° |
| C7 | C6 | C5 | H1 | 178.0° | 180.0° |
| F | C6 | C5 | H1 | 4.8° | 0.0° |
| F | C6 | C7 | H2 | 3.9° | 0.0° |
| H3 | C9 | H4 | H5 | 120.0° | 120.0° |
| H6 | N | C1 | H7 | 158.9° | 145.0° |
| H7 | C1 | C | H8 | 62.3° | 60.0° |
| H7 | C1 | C | H9 | 57.7° | 179.9° |
| H7 | C1 | C | H10 | 177.7° | 60.0° |
| H8 | C | H9 | H10 | 120.0° | 119.9° |
