SX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C11 | sing | 1.89Å | 1.89Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | N2 | sing | 1.39Å | 1.40Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C9 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | N1 | sing | 1.35Å | 1.39Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C11 | C12 | 119.8° | 119.8° |
| BR1 | C11 | C10 | 118.7° | 119.8° |
| C12 | C11 | C10 | 121.5° | 120.3° |
| C11 | C12 | C13 | 118.3° | 120.4° |
| C11 | C12 | H12 | 120.9° | 119.8° |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C9 | C14 | 120.4° | 119.6° |
| C10 | C9 | C8 | 114.4° | 120.2° |
| C13 | C12 | H12 | 120.8° | 119.8° |
| C12 | C13 | C14 | 122.3° | 120.1° |
| C12 | C13 | H13 | 118.9° | 120.0° |
| C14 | C13 | H13 | 118.8° | 119.9° |
| C13 | C14 | C9 | 117.6° | 119.7° |
| C13 | C14 | N2 | 117.8° | 120.1° |
| C9 | C14 | N2 | 124.6° | 120.2° |
| C14 | C9 | C8 | 125.2° | 120.2° |
| C14 | N2 | HN2 | 109.5° | 120.0° |
| C14 | N2 | HN2A | 109.5° | 120.0° |
| HN2 | N2 | HN2A | 109.5° | 120.0° |
| C9 | C8 | N1 | 122.2° | 120.0° |
| C9 | C8 | O1 | 116.4° | 120.0° |
| N1 | C8 | O1 | 121.4° | 120.0° |
| C8 | N1 | C6 | 119.2° | 120.6° |
| C8 | N1 | C7 | 122.6° | 120.6° |
| C6 | N1 | C7 | 115.3° | 118.8° |
| N1 | C6 | C4 | 115.1° | 108.8° |
| N1 | C6 | H6 | 107.6° | 109.6° |
| N1 | C6 | H6A | 106.3° | 109.6° |
| N1 | C7 | C2 | 115.3° | 109.0° |
| N1 | C7 | H7 | 107.6° | 109.6° |
| N1 | C7 | H7A | 106.2° | 109.6° |
| C4 | C6 | H6 | 107.6° | 109.6° |
| C4 | C6 | H6A | 106.3° | 109.7° |
| C6 | C4 | C5 | 111.1° | 109.5° |
| C6 | C4 | C3 | 111.4° | 109.3° |
| C6 | C4 | H4 | 108.3° | 109.5° |
| H6 | C6 | H6A | 114.0° | 109.6° |
| C5 | C4 | C3 | 113.1° | 109.4° |
| C5 | C4 | H4 | 106.5° | 109.6° |
| C4 | C5 | H5 | 109.5° | 109.4° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| C3 | C4 | H4 | 106.2° | 109.5° |
| C4 | C3 | C2 | 110.6° | 109.5° |
| C4 | C3 | H3 | 109.1° | 109.5° |
| C4 | C3 | H3A | 108.8° | 109.5° |
| H5 | C5 | H5A | 109.4° | 109.4° |
| H5 | C5 | H5B | 109.5° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.4° |
| C2 | C3 | H3A | 108.8° | 109.5° |
| C3 | C2 | C7 | 114.1° | 109.5° |
| C3 | C2 | C1 | 111.4° | 109.5° |
| C3 | C2 | H2 | 105.3° | 109.5° |
| H3 | C3 | H3A | 110.4° | 109.5° |
| C2 | C7 | H7 | 107.6° | 109.6° |
| C2 | C7 | H7A | 106.2° | 109.5° |
| C7 | C2 | C1 | 110.9° | 109.5° |
| C7 | C2 | H2 | 105.8° | 109.3° |
| H7 | C7 | H7A | 114.2° | 109.6° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C11 | C12 | C10 | 179.8° | 179.7° |
| BR1 | C11 | C10 | C9 | 179.1° | 180.0° |
| BR1 | C11 | C10 | H10 | 0.9° | 0.0° |
| BR1 | C11 | C12 | C13 | 179.2° | 180.0° |
| BR1 | C11 | C12 | H12 | 0.7° | 0.0° |
| C12 | C11 | C10 | C9 | 1.1° | 0.3° |
| C12 | C11 | C10 | H10 | 178.9° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.3° |
| C10 | C11 | C12 | H12 | 179.1° | 179.7° |
| C11 | C10 | C9 | C14 | 0.6° | 0.1° |
| C11 | C10 | C9 | C8 | 178.9° | 180.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.1° |
| C10 | C9 | C14 | C8 | 178.1° | 179.9° |
| C10 | C9 | C14 | N2 | 179.4° | 180.0° |
| C10 | C9 | C8 | N1 | 115.1° | 49.7° |
| C10 | C9 | C8 | O1 | 65.6° | 130.3° |
| H10 | C10 | C9 | C14 | 179.4° | 180.0° |
| H10 | C10 | C9 | C8 | 1.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.3° | 0.1° |
| C12 | C13 | C14 | N2 | 179.6° | 180.0° |
| H12 | C12 | C13 | C14 | 179.8° | 179.9° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C13 | C14 | C9 | N2 | 179.3° | 179.8° |
| C13 | C14 | N2 | HN2 | 162.8° | 6.5° |
| C13 | C14 | N2 | HN2A | 42.8° | 173.5° |
| C13 | C14 | C9 | C8 | 178.0° | 179.8° |
| H13 | C13 | C14 | C9 | 179.7° | 179.8° |
| H13 | C13 | C14 | N2 | 0.3° | 0.0° |
| C9 | C14 | N2 | HN2 | 16.5° | 173.7° |
| C9 | C14 | N2 | HN2A | 136.5° | 6.3° |
| C14 | C9 | C8 | N1 | 66.7° | 130.3° |
| C14 | C9 | C8 | O1 | 112.6° | 49.7° |
| C14 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| N2 | C14 | C9 | C8 | 1.3° | 0.0° |
| C9 | C8 | N1 | O1 | 179.3° | 180.0° |
| C9 | C8 | N1 | C6 | 18.1° | 5.8° |
| C9 | C8 | N1 | C7 | 178.0° | 174.5° |
| C8 | N1 | C6 | C7 | 161.3° | 179.7° |
| C8 | N1 | C6 | C4 | 116.0° | 126.4° |
| C8 | N1 | C6 | H6 | 124.0° | 113.9° |
| C8 | N1 | C6 | H6A | 1.4° | 6.4° |
| C8 | N1 | C7 | C2 | 119.8° | 126.5° |
| C8 | N1 | C7 | H7 | 0.2° | 6.6° |
| C8 | N1 | C7 | H7A | 122.9° | 113.7° |
| O1 | C8 | N1 | C6 | 162.6° | 174.2° |
| O1 | C8 | N1 | C7 | 2.7° | 5.5° |
| N1 | C6 | C4 | H6 | 120.0° | 119.8° |
| N1 | C6 | C4 | H6A | 117.4° | 119.9° |
| N1 | C6 | H6 | H6A | 117.7° | 120.3° |
| N1 | C6 | C4 | C5 | 178.8° | 174.5° |
| N1 | C6 | C4 | C3 | 51.8° | 54.6° |
| N1 | C6 | C4 | H4 | 64.6° | 65.3° |
| C6 | N1 | C7 | C2 | 40.8° | 53.2° |
| C6 | N1 | C7 | H7 | 160.8° | 173.1° |
| C6 | N1 | C7 | H7A | 76.5° | 66.6° |
| C7 | N1 | C6 | C4 | 45.3° | 53.3° |
| C7 | N1 | C6 | H6 | 74.7° | 66.4° |
| C7 | N1 | C6 | H6A | 162.7° | 173.3° |
| N1 | C7 | C2 | C3 | 44.0° | 54.4° |
| N1 | C7 | C2 | H7 | 120.0° | 119.9° |
| N1 | C7 | C2 | H7A | 117.4° | 119.8° |
| N1 | C7 | H7 | H7A | 117.6° | 120.3° |
| N1 | C7 | C2 | C1 | 170.8° | 174.4° |
| N1 | C7 | C2 | H2 | 71.3° | 65.6° |
| C4 | C6 | H6 | H6A | 117.7° | 120.4° |
| C6 | C4 | C5 | C3 | 126.1° | 119.8° |
| C6 | C4 | C5 | H4 | 117.7° | 120.1° |
| C6 | C4 | C3 | H4 | 117.7° | 120.0° |
| C6 | C4 | C5 | H5 | 90.1° | 60.0° |
| C6 | C4 | C5 | H5A | 29.8° | 180.0° |
| C6 | C4 | C5 | H5B | 149.9° | 59.9° |
| C6 | C4 | C3 | C2 | 53.1° | 61.3° |
| C6 | C4 | C3 | H3 | 66.9° | 58.6° |
| C6 | C4 | C3 | H3A | 172.7° | 178.7° |
| H6 | C6 | C4 | C5 | 58.8° | 54.7° |
| H6 | C6 | C4 | C3 | 68.2° | 65.1° |
| H6 | C6 | C4 | H4 | 175.4° | 174.9° |
| H6A | C6 | C4 | C5 | 63.8° | 65.6° |
| H6A | C6 | C4 | C3 | 169.2° | 174.5° |
| H6A | C6 | C4 | H4 | 52.8° | 54.6° |
| C5 | C4 | C3 | H4 | 116.4° | 120.1° |
| C4 | C5 | H5 | H5A | 120.0° | 119.9° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.1° |
| C5 | C4 | C3 | C2 | 179.1° | 178.7° |
| C5 | C4 | C3 | H3 | 59.1° | 61.3° |
| C5 | C4 | C3 | H3A | 61.4° | 58.7° |
| C3 | C4 | C5 | H5 | 36.0° | 179.9° |
| C3 | C4 | C5 | H5A | 155.9° | 60.2° |
| C3 | C4 | C5 | H5B | 84.0° | 59.9° |
| C4 | C3 | C2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3A | 119.5° | 120.0° |
| C4 | C3 | H3 | H3A | 119.5° | 120.0° |
| C4 | C3 | C2 | C7 | 50.0° | 61.2° |
| C4 | C3 | C2 | C1 | 176.6° | 178.7° |
| C4 | C3 | C2 | H2 | 65.6° | 58.6° |
| H4 | C4 | C5 | H5 | 152.1° | 60.1° |
| H4 | C4 | C5 | H5A | 87.9° | 59.9° |
| H4 | C4 | C5 | H5B | 32.1° | 180.0° |
| H4 | C4 | C3 | C2 | 64.6° | 58.6° |
| H4 | C4 | C3 | H3 | 175.4° | 178.6° |
| H4 | C4 | C3 | H3A | 55.0° | 61.4° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| C2 | C3 | H3 | H3A | 119.5° | 120.0° |
| C3 | C2 | C7 | C1 | 126.8° | 120.0° |
| C3 | C2 | C7 | H2 | 115.3° | 120.0° |
| C3 | C2 | C7 | H7 | 164.0° | 174.3° |
| C3 | C2 | C7 | H7A | 73.3° | 65.4° |
| C3 | C2 | C1 | H2 | 115.7° | 120.1° |
| C3 | C2 | C1 | H1 | 93.0° | 60.0° |
| C3 | C2 | C1 | H1A | 147.0° | 180.0° |
| C3 | C2 | C1 | H1B | 27.0° | 60.0° |
| H3 | C3 | C2 | C7 | 70.0° | 58.7° |
| H3 | C3 | C2 | C1 | 56.6° | 61.3° |
| H3 | C3 | C2 | H2 | 174.4° | 178.6° |
| H3A | C3 | C2 | C7 | 169.6° | 178.8° |
| H3A | C3 | C2 | C1 | 63.9° | 58.7° |
| H3A | C3 | C2 | H2 | 54.0° | 61.4° |
| C2 | C7 | H7 | H7A | 117.6° | 120.2° |
| C7 | C2 | C1 | H2 | 116.0° | 119.9° |
| C7 | C2 | C1 | H1 | 138.7° | 180.0° |
| C7 | C2 | C1 | H1A | 18.7° | 60.0° |
| C7 | C2 | C1 | H1B | 101.3° | 60.0° |
| H7 | C7 | C2 | C1 | 69.2° | 65.7° |
| H7 | C7 | C2 | H2 | 48.7° | 54.4° |
| H7A | C7 | C2 | C1 | 53.5° | 54.6° |
| H7A | C7 | C2 | H2 | 171.4° | 174.6° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| H2 | C2 | C1 | H1 | 22.7° | 60.1° |
| H2 | C2 | C1 | H1A | 97.3° | 59.9° |
| H2 | C2 | C1 | H1B | 142.7° | 179.9° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
