A1CNB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.44Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | F | sing | 1.35Å | 1.36Å | |
| C7 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 101.8° | 111.0° |
| C | N | H3 | 111.3° | 111.0° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C1 | C2 | 108.4° | 109.5° |
| N | C1 | C3 | 109.5° | 109.4° |
| C1 | N | H3 | 111.4° | 111.1° |
| N | C1 | H4 | 109.0° | 109.5° |
| C2 | C1 | C3 | 113.5° | 109.5° |
| C2 | C1 | H4 | 108.1° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C3 | C4 | 121.1° | 120.0° |
| C1 | C3 | C8 | 120.5° | 120.0° |
| C3 | C1 | H4 | 108.3° | 109.5° |
| C3 | C4 | C5 | 121.1° | 120.1° |
| C4 | C3 | C8 | 118.4° | 120.0° |
| C3 | C4 | H8 | 119.5° | 119.9° |
| C4 | C5 | C6 | 118.2° | 120.0° |
| C5 | C4 | H8 | 119.5° | 120.0° |
| C4 | C5 | H9 | 120.9° | 120.0° |
| C5 | C6 | F | 118.5° | 120.0° |
| C5 | C6 | C7 | 123.0° | 119.9° |
| C6 | C5 | H9 | 120.9° | 120.0° |
| F | C6 | C7 | 118.6° | 120.1° |
| C6 | C7 | C8 | 118.2° | 120.0° |
| C6 | C7 | H10 | 120.9° | 119.9° |
| C7 | C8 | C3 | 121.2° | 120.0° |
| C8 | C7 | H10 | 120.9° | 120.0° |
| C7 | C8 | H11 | 119.4° | 120.0° |
| C3 | C8 | H11 | 119.4° | 120.0° |
| H | C | H1 | 109.5° | 109.4° |
| H | C | H2 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H7 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H3 | 118.8° | 124.0° |
| C | N | C1 | C2 | 109.7° | 85.0° |
| C | N | C1 | C3 | 126.1° | 155.0° |
| N | C | H | H1 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 120.1° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| C | N | C1 | H4 | 7.8° | 35.0° |
| N | C1 | C2 | C3 | 121.8° | 120.0° |
| N | C1 | C2 | H4 | 118.0° | 120.1° |
| N | C1 | C3 | H4 | 118.7° | 120.0° |
| N | C1 | C3 | C4 | 160.7° | 140.0° |
| N | C1 | C3 | C8 | 22.5° | 40.5° |
| C1 | N | C | H | 180.0° | 179.9° |
| C1 | N | C | H1 | 60.0° | 60.0° |
| C1 | N | C | H2 | 60.0° | 60.0° |
| N | C1 | C2 | H5 | 180.0° | 180.0° |
| N | C1 | C2 | H6 | 60.0° | 59.9° |
| N | C1 | C2 | H7 | 60.0° | 60.0° |
| C2 | C1 | C3 | H4 | 120.1° | 120.0° |
| C2 | C1 | C3 | C4 | 78.1° | 100.0° |
| C2 | C1 | C3 | C8 | 98.7° | 79.5° |
| C2 | C1 | N | H3 | 131.6° | 151.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H7 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C1 | C3 | C4 | C8 | 176.8° | 179.5° |
| C1 | C3 | C4 | C5 | 176.0° | 180.0° |
| C1 | C3 | C8 | C7 | 176.2° | 180.0° |
| C1 | C3 | C4 | H8 | 4.0° | 0.3° |
| C1 | C3 | C8 | H11 | 3.8° | 0.3° |
| C3 | C1 | N | H3 | 7.4° | 31.0° |
| C3 | C1 | C2 | H5 | 58.2° | 60.0° |
| C3 | C1 | C2 | H6 | 61.8° | 60.0° |
| C3 | C1 | C2 | H7 | 178.2° | 179.9° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C4 | C3 | C8 | C7 | 0.6° | 0.5° |
| C3 | C4 | C5 | H9 | 179.4° | 179.8° |
| C4 | C3 | C8 | H11 | 179.4° | 179.7° |
| C4 | C3 | C1 | H4 | 42.0° | 20.0° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | F | 179.3° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | C3 | C8 | 0.8° | 0.5° |
| C5 | C6 | F | C7 | 179.2° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C4 | H8 | 179.4° | 179.9° |
| C5 | C6 | C7 | H10 | 179.9° | 180.0° |
| F | C6 | C7 | C8 | 179.1° | 180.0° |
| F | C6 | C5 | H9 | 0.7° | 0.1° |
| F | C6 | C7 | H10 | 0.9° | 0.1° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 0.2° | 0.2° |
| C7 | C6 | C5 | H9 | 179.9° | 179.9° |
| C6 | C7 | C8 | H11 | 179.8° | 180.0° |
| C7 | C8 | C3 | H11 | 180.0° | 179.8° |
| C8 | C3 | C4 | H8 | 179.2° | 179.8° |
| C3 | C8 | C7 | H10 | 179.8° | 179.7° |
| C8 | C3 | C1 | H4 | 141.3° | 160.5° |
| H8 | C4 | C5 | H9 | 0.6° | 0.0° |
| H10 | C7 | C8 | H11 | 0.2° | 0.0° |
| H3 | N | C | H | 61.2° | 55.9° |
| H3 | N | C | H1 | 58.8° | 64.0° |
| H3 | N | C | H2 | 178.8° | 176.0° |
| H3 | N | C1 | H4 | 111.0° | 88.9° |
| H | C | H1 | H2 | 120.0° | 120.0° |
| H4 | C1 | C2 | H5 | 62.0° | 60.0° |
| H4 | C1 | C2 | H6 | 178.0° | NaN° |
| H4 | C1 | C2 | H7 | 58.0° | 60.1° |
| H5 | C2 | H6 | H7 | 120.0° | 120.0° |
