XS8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | F12 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | O7 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.51Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N11 | sing | 1.47Å | 1.50Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N11 | H21 | sing | 1.01Å | 1.00Å | |
| N11 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.3° | 119.9° |
| C2 | C1 | F12 | 118.8° | 120.0° |
| C1 | C2 | C3 | 118.4° | 119.9° |
| C1 | C2 | H13 | 120.8° | 120.0° |
| C6 | C1 | F12 | 118.0° | 120.0° |
| C1 | C6 | C5 | 119.0° | 120.3° |
| C1 | C6 | H15 | 120.5° | 119.9° |
| C2 | C3 | C4 | 119.4° | 120.3° |
| C3 | C2 | H13 | 120.8° | 120.1° |
| C2 | C3 | H14 | 120.3° | 119.9° |
| C3 | C4 | C5 | 121.7° | 119.7° |
| C3 | C4 | O7 | 116.3° | 118.5° |
| C4 | C3 | H14 | 120.3° | 119.9° |
| C5 | C4 | O7 | 121.9° | 121.8° |
| C4 | C5 | C6 | 118.2° | 119.9° |
| C4 | C5 | C10 | 123.3° | 121.4° |
| C4 | O7 | C8 | 112.1° | 117.8° |
| C6 | C5 | C10 | 118.5° | 118.7° |
| C5 | C6 | H15 | 120.5° | 119.8° |
| C5 | C10 | C9 | 109.9° | 109.6° |
| C5 | C10 | N11 | 109.6° | 109.5° |
| C5 | C10 | H20 | 109.1° | 109.4° |
| O7 | C8 | C9 | 112.2° | 108.4° |
| O7 | C8 | H16 | 108.8° | 109.7° |
| O7 | C8 | H17 | 108.8° | 109.7° |
| C8 | C9 | C10 | 111.8° | 108.3° |
| C9 | C8 | H16 | 108.8° | 109.7° |
| C9 | C8 | H17 | 108.8° | 109.7° |
| C8 | C9 | H18 | 108.9° | 109.7° |
| C8 | C9 | H19 | 108.9° | 109.7° |
| C9 | C10 | N11 | 110.0° | 109.4° |
| C9 | C10 | H20 | 108.9° | 109.4° |
| C10 | C9 | H18 | 108.9° | 109.7° |
| C10 | C9 | H19 | 108.9° | 109.7° |
| N11 | C10 | H20 | 109.2° | 109.5° |
| C10 | N11 | H21 | 109.5° | 111.0° |
| C10 | N11 | H22 | 109.5° | 111.0° |
| H16 | C8 | H17 | 109.5° | 109.7° |
| H18 | C9 | H19 | 109.5° | 109.7° |
| H21 | N11 | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | F12 | 179.0° | 179.8° |
| C1 | C2 | C3 | H13 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.6° | 0.3° |
| C2 | C1 | C6 | C5 | 1.8° | 0.1° |
| C2 | C1 | C6 | H15 | 178.2° | 180.0° |
| C1 | C2 | C3 | H14 | 178.4° | 180.0° |
| C6 | C1 | C2 | C3 | 2.4° | 0.2° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H15 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 179.3° | 179.7° |
| C6 | C1 | C2 | H13 | 177.6° | 180.0° |
| F12 | C1 | C2 | C3 | 178.7° | 179.9° |
| F12 | C1 | C6 | C5 | 179.2° | 179.9° |
| F12 | C1 | C6 | H15 | 0.8° | 0.1° |
| F12 | C1 | C2 | H13 | 1.3° | 0.1° |
| C2 | C3 | C4 | H14 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | O7 | 179.7° | 179.8° |
| C3 | C4 | C5 | O7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | C10 | 179.9° | 179.7° |
| C3 | C4 | O7 | C8 | 153.3° | 163.1° |
| C4 | C3 | C2 | H13 | 178.4° | 179.9° |
| C4 | C5 | C6 | C10 | 179.7° | 179.8° |
| C5 | C4 | O7 | C8 | 26.7° | 17.2° |
| C4 | C5 | C10 | C9 | 3.2° | 18.0° |
| C4 | C5 | C10 | N11 | 117.8° | 138.0° |
| C4 | C5 | C6 | H15 | 179.6° | 179.9° |
| C4 | C5 | C10 | H20 | 122.6° | 102.0° |
| C5 | C4 | C3 | H14 | 179.7° | 179.9° |
| O7 | C4 | C5 | C6 | 179.7° | 179.6° |
| O7 | C4 | C5 | C10 | 0.1° | 0.6° |
| C4 | O7 | C8 | C9 | 56.8° | 49.1° |
| C4 | O7 | C8 | H16 | 63.6° | 70.6° |
| C4 | O7 | C8 | H17 | 177.2° | 168.9° |
| O7 | C4 | C3 | H14 | 0.3° | 0.4° |
| C6 | C5 | C10 | C9 | 176.4° | 162.2° |
| C6 | C5 | C10 | N11 | 62.5° | 42.2° |
| C6 | C5 | C10 | H20 | 57.1° | 77.8° |
| C5 | C10 | C9 | C8 | 31.5° | 48.3° |
| C5 | C10 | C9 | N11 | 120.8° | 120.1° |
| C5 | C10 | C9 | H20 | 119.5° | 120.0° |
| C5 | C10 | N11 | H20 | 119.5° | 120.0° |
| C10 | C5 | C6 | H15 | 0.8° | 0.3° |
| C5 | C10 | C9 | H18 | 151.8° | 71.4° |
| C5 | C10 | C9 | H19 | 88.8° | 168.0° |
| C5 | C10 | N11 | H21 | 180.0° | 60.0° |
| C5 | C10 | N11 | H22 | 60.0° | 63.9° |
| O7 | C8 | C9 | H16 | 120.4° | 119.7° |
| O7 | C8 | C9 | H17 | 120.4° | 119.7° |
| O7 | C8 | C9 | C10 | 60.6° | 64.7° |
| O7 | C8 | H16 | H17 | 118.8° | 120.5° |
| O7 | C8 | C9 | H18 | 179.1° | 55.0° |
| O7 | C8 | C9 | H19 | 59.8° | 175.6° |
| C8 | C9 | C10 | H18 | 120.3° | 119.7° |
| C8 | C9 | C10 | H19 | 120.3° | 119.7° |
| C8 | C9 | C10 | N11 | 89.3° | 168.4° |
| C9 | C8 | H16 | H17 | 118.7° | 120.5° |
| C8 | C9 | C10 | H20 | 151.0° | 71.7° |
| C8 | C9 | H18 | H19 | 118.9° | 120.6° |
| C9 | C10 | N11 | H20 | 119.5° | 119.9° |
| C10 | C9 | C8 | H16 | 59.8° | 55.0° |
| C10 | C9 | C8 | H17 | 179.0° | 175.5° |
| C10 | C9 | H18 | H19 | 119.0° | 120.5° |
| C9 | C10 | N11 | H21 | 59.0° | 179.8° |
| C9 | C10 | N11 | H22 | 179.0° | 56.2° |
| N11 | C10 | C9 | H18 | 31.0° | 48.6° |
| N11 | C10 | C9 | H19 | 150.4° | 71.9° |
| C10 | N11 | H21 | H22 | 120.0° | 123.9° |
| H16 | C8 | C9 | H18 | 60.5° | 174.7° |
| H16 | C8 | C9 | H19 | 179.8° | 64.7° |
| H17 | C8 | C9 | H18 | 58.7° | 64.7° |
| H17 | C8 | C9 | H19 | 60.6° | 55.9° |
| H20 | C10 | C9 | H18 | 88.7° | 168.6° |
| H20 | C10 | C9 | H19 | 30.6° | 48.0° |
| H20 | C10 | N11 | H21 | 60.5° | 60.0° |
| H20 | C10 | N11 | H22 | 59.5° | 176.1° |
| H13 | C2 | C3 | H14 | 1.6° | 0.2° |
