AES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | S | sing | 1.76Å | 1.76Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| S | F | sing | 1.61Å | 1.55Å | |
| S | O1S | doub | 1.42Å | 1.40Å | |
| S | O2S | doub | 1.42Å | 1.41Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | N8 | sing | 1.47Å | 1.47Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| N8 | HN81 | sing | 1.01Å | 1.00Å | |
| N8 | HN82 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C2 | C1 | 119.7° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | C7 | 120.4° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C2 | C1 | S | 120.4° | 120.1° |
| C2 | C1 | C6 | 120.3° | 120.0° |
| S | C1 | C6 | 119.3° | 119.9° |
| C1 | S | F | 108.8° | 107.2° |
| C1 | S | O1S | 105.7° | 106.5° |
| C1 | S | O2S | 105.4° | 106.4° |
| C1 | C6 | C5 | 119.8° | 119.9° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| F | S | O1S | 106.7° | 106.4° |
| F | S | O2S | 108.6° | 106.4° |
| O1S | S | O2S | 121.1° | 123.2° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C5 | C4 | C7 | 119.3° | 120.0° |
| C4 | C7 | C8 | 112.7° | 109.5° |
| C4 | C7 | H71 | 108.6° | 109.5° |
| C4 | C7 | H72 | 108.7° | 109.5° |
| C8 | C7 | H71 | 108.7° | 109.4° |
| C8 | C7 | H72 | 108.7° | 109.5° |
| C7 | C8 | N8 | 108.0° | 109.5° |
| C7 | C8 | H81 | 109.8° | 109.5° |
| C7 | C8 | H82 | 109.8° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| N8 | C8 | H81 | 109.8° | 109.4° |
| N8 | C8 | H82 | 109.8° | 109.5° |
| C8 | N8 | HN81 | 109.5° | 111.0° |
| C8 | N8 | HN82 | 109.5° | 111.0° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| HN81 | N8 | HN82 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | S | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | C7 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | C7 | 179.2° | 179.9° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C3 | C4 | C7 | C8 | 74.6° | 90.0° |
| C3 | C4 | C7 | H71 | 45.9° | 150.0° |
| C3 | C4 | C7 | H72 | 164.9° | 30.0° |
| H3 | C3 | C2 | C1 | 179.9° | 179.7° |
| H3 | C3 | C2 | H2 | 0.0° | 0.3° |
| H3 | C3 | C4 | C5 | 179.7° | 179.6° |
| H3 | C3 | C4 | C7 | 0.5° | 0.3° |
| C2 | C1 | S | C6 | 179.6° | 179.9° |
| C2 | C1 | S | F | 166.3° | 90.0° |
| C2 | C1 | S | O1S | 79.4° | 156.4° |
| C2 | C1 | S | O2S | 50.0° | 23.5° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| H2 | C2 | C1 | S | 0.2° | 0.1° |
| H2 | C2 | C1 | C6 | 179.9° | 180.0° |
| C1 | S | F | O1S | 113.7° | 113.6° |
| C1 | S | F | O2S | 114.3° | 113.5° |
| C1 | S | O1S | O2S | 119.5° | 123.0° |
| S | C1 | C6 | C5 | 179.7° | 180.0° |
| S | C1 | C6 | H6 | 0.4° | 0.0° |
| C6 | C1 | S | F | 13.3° | 90.0° |
| C6 | C1 | S | O1S | 100.9° | 23.5° |
| C6 | C1 | S | O2S | 129.7° | 156.5° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| F | S | O1S | O2S | 124.7° | 122.9° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 179.6° | 180.0° |
| H6 | C6 | C5 | C4 | 179.7° | 179.9° |
| H6 | C6 | C5 | H5 | 0.3° | 0.1° |
| C5 | C4 | C7 | C8 | 106.2° | 90.1° |
| C5 | C4 | C7 | H71 | 133.3° | 29.9° |
| C5 | C4 | C7 | H72 | 14.3° | 149.9° |
| H5 | C5 | C4 | C7 | 0.4° | 0.1° |
| C4 | C7 | C8 | H71 | 120.5° | 120.0° |
| C4 | C7 | C8 | H72 | 120.5° | 120.0° |
| C4 | C7 | H71 | H72 | 118.5° | 120.0° |
| C4 | C7 | C8 | N8 | 152.5° | 180.0° |
| C4 | C7 | C8 | H81 | 87.7° | 60.0° |
| C4 | C7 | C8 | H82 | 32.8° | 60.0° |
| C8 | C7 | H71 | H72 | 118.5° | 120.0° |
| C7 | C8 | N8 | H81 | 119.8° | 120.0° |
| C7 | C8 | N8 | H82 | 119.8° | 120.0° |
| C7 | C8 | H81 | H82 | 120.7° | 120.0° |
| C7 | C8 | N8 | HN81 | 180.0° | 56.0° |
| C7 | C8 | N8 | HN82 | 60.0° | 180.0° |
| H71 | C7 | C8 | N8 | 32.1° | 60.0° |
| H71 | C7 | C8 | H81 | 151.9° | 180.0° |
| H71 | C7 | C8 | H82 | 87.7° | 60.0° |
| H72 | C7 | C8 | N8 | 87.0° | 60.0° |
| H72 | C7 | C8 | H81 | 32.8° | 60.0° |
| H72 | C7 | C8 | H82 | 153.3° | 180.0° |
| N8 | C8 | H81 | H82 | 120.7° | 120.0° |
| C8 | N8 | HN81 | HN82 | 120.0° | 124.0° |
| H81 | C8 | N8 | HN81 | 60.2° | 64.0° |
| H81 | C8 | N8 | HN82 | 179.8° | 60.0° |
| H82 | C8 | N8 | HN81 | 60.2° | 176.0° |
| H82 | C8 | N8 | HN82 | 59.8° | 60.0° |
