A1DN8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | F1 | sing | 1.40Å | 1.33Å | |
| C3 | F2 | sing | 1.40Å | 1.33Å | |
| C3 | F3 | sing | 1.40Å | 1.33Å | |
| C1 | C4 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.72Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 119.0° | 120.0° |
| O1 | C1 | C4 | 119.9° | 120.0° |
| C1 | N1 | C2 | 122.0° | 120.0° |
| N1 | C1 | C4 | 120.7° | 120.0° |
| C1 | N1 | H1 | 119.0° | 120.0° |
| N1 | C2 | C3 | 120.0° | 109.5° |
| C2 | N1 | H1 | 119.0° | 120.1° |
| N1 | C2 | H2 | 106.8° | 109.5° |
| N1 | C2 | H3 | 106.8° | 109.5° |
| C2 | C3 | F1 | 113.2° | 109.4° |
| C2 | C3 | F2 | 109.7° | 109.5° |
| C2 | C3 | F3 | 113.5° | 109.5° |
| C3 | C2 | H2 | 106.8° | 109.5° |
| C3 | C2 | H3 | 106.8° | 109.4° |
| F1 | C3 | F2 | 106.6° | 109.5° |
| F1 | C3 | F3 | 107.3° | 109.5° |
| F2 | C3 | F3 | 106.1° | 109.5° |
| C1 | C4 | C5 | 123.2° | 122.5° |
| C1 | C4 | N3 | 121.4° | 122.5° |
| C4 | C5 | S1 | 110.8° | 109.2° |
| C5 | C4 | N3 | 115.3° | 115.0° |
| C4 | C5 | H4 | 124.6° | 125.5° |
| C5 | S1 | C6 | 88.2° | 90.6° |
| S1 | C5 | H4 | 124.6° | 125.3° |
| S1 | C6 | N2 | 118.8° | 125.2° |
| S1 | C6 | N3 | 116.9° | 109.5° |
| C6 | N2 | C7 | 125.1° | 125.7° |
| N2 | C6 | N3 | 124.3° | 125.3° |
| C6 | N2 | C10 | 126.8° | 125.7° |
| N2 | C7 | C8 | 107.3° | 108.2° |
| C7 | N2 | C10 | 108.1° | 108.6° |
| N2 | C7 | H5 | 126.4° | 125.9° |
| C7 | C8 | C9 | 108.8° | 107.5° |
| C8 | C7 | H5 | 126.4° | 125.9° |
| C7 | C8 | H6 | 125.6° | 126.2° |
| C8 | C9 | C10 | 107.8° | 107.5° |
| C9 | C8 | H6 | 125.6° | 126.3° |
| C8 | C9 | H7 | 126.1° | 126.3° |
| C9 | C10 | N2 | 108.1° | 108.2° |
| C10 | C9 | H7 | 126.1° | 126.2° |
| C9 | C10 | H8 | 126.0° | 125.9° |
| C6 | N3 | C4 | 108.5° | 115.7° |
| N2 | C10 | H8 | 126.0° | 125.9° |
| H2 | C2 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C4 | 172.7° | 179.8° |
| O1 | C1 | N1 | C2 | 78.9° | 0.0° |
| O1 | C1 | C4 | C5 | 9.0° | 0.1° |
| O1 | C1 | C4 | N3 | 167.6° | 179.7° |
| O1 | C1 | N1 | H1 | 101.1° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 84.5° | 180.0° |
| N1 | C1 | C4 | C5 | 178.3° | 179.7° |
| N1 | C1 | C4 | N3 | 5.1° | 0.5° |
| C1 | N1 | C2 | H2 | 154.1° | 60.0° |
| C1 | N1 | C2 | H3 | 37.0° | 60.1° |
| N1 | C2 | C3 | H2 | 121.5° | 120.1° |
| N1 | C2 | C3 | H3 | 121.5° | 119.9° |
| N1 | C2 | C3 | F1 | 76.1° | 60.0° |
| N1 | C2 | C3 | F2 | 164.9° | 180.0° |
| N1 | C2 | C3 | F3 | 46.5° | 60.0° |
| C2 | N1 | C1 | C4 | 93.8° | 179.8° |
| N1 | C2 | H2 | H3 | 115.3° | 120.1° |
| C2 | C3 | F1 | F2 | 120.7° | 120.0° |
| C2 | C3 | F1 | F3 | 126.0° | 120.0° |
| C2 | C3 | F2 | F3 | 122.9° | 120.0° |
| C3 | C2 | N1 | H1 | 95.6° | 0.0° |
| C3 | C2 | H2 | H3 | 115.2° | 119.9° |
| F1 | C3 | F2 | F3 | 114.1° | 120.0° |
| F1 | C3 | C2 | H2 | 162.4° | 60.1° |
| F1 | C3 | C2 | H3 | 45.4° | 180.0° |
| F2 | C3 | C2 | H2 | 43.4° | 59.9° |
| F2 | C3 | C2 | H3 | 73.6° | 60.0° |
| F3 | C3 | C2 | H2 | 75.0° | 180.0° |
| F3 | C3 | C2 | H3 | 168.0° | 60.0° |
| C1 | C4 | C5 | N3 | 176.8° | 179.8° |
| C1 | C4 | C5 | S1 | 173.9° | 180.0° |
| C1 | C4 | N3 | C6 | 171.7° | 179.8° |
| C4 | C1 | N1 | H1 | 86.2° | 0.2° |
| C1 | C4 | C5 | H4 | 6.1° | 0.1° |
| C4 | C5 | S1 | H4 | 180.0° | 179.9° |
| C4 | C5 | S1 | C6 | 0.1° | 0.0° |
| C5 | C4 | N3 | C6 | 5.2° | 0.4° |
| C5 | S1 | C6 | N2 | 176.2° | 180.0° |
| C5 | S1 | C6 | N3 | 3.4° | 0.2° |
| S1 | C5 | C4 | N3 | 2.9° | 0.2° |
| S1 | C6 | N2 | N3 | 179.5° | 179.7° |
| S1 | C6 | N2 | C7 | 12.8° | 0.0° |
| S1 | C6 | N3 | C4 | 5.4° | 0.4° |
| S1 | C6 | N2 | C10 | 166.0° | 179.7° |
| C6 | S1 | C5 | H4 | 179.9° | 179.9° |
| C6 | N2 | C7 | C10 | 179.0° | 179.7° |
| C6 | N2 | C7 | C8 | 179.7° | 180.0° |
| C6 | N2 | C10 | C9 | 179.8° | 179.8° |
| N2 | C6 | N3 | C4 | 174.2° | 179.8° |
| C6 | N2 | C7 | H5 | 0.3° | 0.0° |
| C6 | N2 | C10 | H8 | 0.1° | 0.0° |
| N2 | C7 | C8 | H5 | 180.0° | 180.0° |
| N2 | C7 | C8 | C9 | 0.4° | 0.1° |
| C7 | N2 | C10 | C9 | 0.9° | 0.4° |
| C7 | N2 | C6 | N3 | 167.7° | 179.7° |
| N2 | C7 | C8 | H6 | 179.6° | 180.0° |
| C7 | N2 | C10 | H8 | 179.1° | 179.8° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | N2 | C10 | 0.7° | 0.2° |
| C7 | C8 | C9 | H7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.7° |
| C8 | C9 | C10 | N2 | 0.6° | 0.5° |
| C9 | C8 | C7 | H5 | 179.7° | 180.0° |
| C8 | C9 | C10 | H8 | 179.3° | 179.7° |
| C9 | C10 | N2 | H8 | 180.0° | 179.8° |
| C10 | C9 | C8 | H6 | 179.8° | 179.8° |
| N3 | C6 | N2 | C10 | 13.5° | 0.0° |
| N3 | C4 | C5 | H4 | 177.2° | 179.7° |
| C10 | N2 | C7 | H5 | 179.3° | 179.7° |
| N2 | C10 | C9 | H7 | 179.4° | 179.9° |
| H1 | N1 | C2 | H2 | 25.9° | 120.0° |
| H1 | N1 | C2 | H3 | 142.9° | 119.9° |
| H5 | C7 | C8 | H6 | 0.4° | 0.1° |
| H6 | C8 | C9 | H7 | 0.1° | 0.1° |
| H7 | C9 | C10 | H8 | 0.6° | 0.0° |
