A1IT7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N2 | sing | 1.42Å | 1.40Å | |
| N2 | C3 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | doub | 1.35Å | 1.33Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | |
| C5 | F6 | sing | 1.35Å | 1.35Å | |
| C5 | C7 | doub | 1.37Å | 1.35Å | |
| N2 | C8 | sing | 1.35Å | 1.37Å | |
| C8 | S9 | doub | 1.71Å | 1.68Å | |
| C8 | C7 | sing | 1.40Å | 1.45Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N2 | C3 | 116.9° | 119.6° |
| O1 | N2 | C8 | 116.9° | 119.6° |
| N2 | O1 | H1 | 109.5° | 114.1° |
| N2 | C3 | C4 | 119.2° | 120.7° |
| C3 | N2 | C8 | 126.2° | 120.9° |
| N2 | C3 | H3 | 120.4° | 119.7° |
| C3 | C4 | C5 | 117.7° | 119.9° |
| C3 | C4 | H4 | 121.1° | 120.1° |
| C4 | C3 | H3 | 120.4° | 119.7° |
| C4 | C5 | F6 | 116.6° | 120.4° |
| C4 | C5 | C7 | 123.9° | 119.2° |
| C5 | C4 | H4 | 121.1° | 120.1° |
| F6 | C5 | C7 | 119.5° | 120.4° |
| C5 | C7 | C8 | 118.2° | 119.3° |
| C5 | C7 | H7 | 120.9° | 120.4° |
| N2 | C8 | S9 | 119.1° | 119.9° |
| N2 | C8 | C7 | 114.3° | 120.1° |
| S9 | C8 | C7 | 126.5° | 120.0° |
| C8 | C7 | H7 | 120.9° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N2 | C3 | C8 | 178.1° | 179.7° |
| O1 | N2 | C3 | C4 | 177.3° | 180.0° |
| O1 | N2 | C8 | S9 | 4.1° | 0.3° |
| O1 | N2 | C8 | C7 | 178.2° | 179.8° |
| O1 | N2 | C3 | H3 | 2.7° | 0.3° |
| N2 | C3 | C4 | H3 | 180.0° | 179.7° |
| N2 | C3 | C4 | C5 | 7.9° | 0.3° |
| C3 | N2 | C8 | S9 | 177.9° | 180.0° |
| C3 | N2 | C8 | C7 | 0.1° | 0.1° |
| N2 | C3 | C4 | H4 | 172.1° | 179.7° |
| C3 | N2 | O1 | H1 | 179.5° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | F6 | 171.1° | 180.0° |
| C3 | C4 | C5 | C7 | 7.5° | 0.0° |
| C4 | C3 | N2 | C8 | 4.6° | 0.3° |
| C4 | C5 | F6 | C7 | 178.6° | 180.0° |
| C4 | C5 | C7 | C8 | 3.1° | 0.2° |
| C4 | C5 | C7 | H7 | 176.9° | 180.0° |
| C5 | C4 | C3 | H3 | 172.1° | 180.0° |
| F6 | C5 | C7 | C8 | 175.4° | 179.8° |
| F6 | C5 | C7 | H7 | 4.5° | 0.0° |
| F6 | C5 | C4 | H4 | 8.9° | 0.0° |
| C5 | C7 | C8 | N2 | 0.6° | 0.2° |
| C5 | C7 | C8 | S9 | 176.9° | 179.8° |
| C5 | C7 | C8 | H7 | 180.0° | 179.8° |
| C7 | C5 | C4 | H4 | 172.5° | 180.0° |
| N2 | C8 | S9 | C7 | 177.4° | 180.0° |
| N2 | C8 | C7 | H7 | 179.4° | 180.0° |
| C8 | N2 | C3 | H3 | 175.4° | 180.0° |
| C8 | N2 | O1 | H1 | 2.3° | 0.3° |
| S9 | C8 | C7 | H7 | 3.1° | 0.0° |
| H4 | C4 | C3 | H3 | 7.9° | 0.0° |
