SX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C8 | sing | 1.89Å | 1.89Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | N1 | sing | 1.39Å | 1.39Å | |
| C4 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O3 | C4 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O1 | C1 | doub | 1.21Å | 1.35Å | |
| C1 | O2 | sing | 1.34Å | 1.22Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C8 | C7 | 120.8° | 120.4° |
| BR1 | C8 | C9 | 120.1° | 120.3° |
| C7 | C8 | C9 | 119.1° | 119.3° |
| C8 | C7 | C6 | 118.1° | 118.5° |
| C8 | C7 | H7 | 121.0° | 120.7° |
| C8 | C9 | N2 | 123.5° | 120.8° |
| C8 | C9 | H9 | 118.3° | 119.6° |
| N2 | C9 | H9 | 118.2° | 119.6° |
| C9 | N2 | C5 | 117.4° | 121.6° |
| N2 | C5 | C6 | 122.9° | 120.6° |
| N2 | C5 | N1 | 119.5° | 119.7° |
| C6 | C7 | H7 | 121.0° | 120.8° |
| C7 | C6 | C5 | 119.1° | 119.1° |
| C7 | C6 | H6 | 120.5° | 120.5° |
| C5 | C6 | H6 | 120.5° | 120.4° |
| C6 | C5 | N1 | 117.7° | 119.7° |
| C5 | N1 | C4 | 124.1° | 120.0° |
| C5 | N1 | HN1 | 118.0° | 120.0° |
| C4 | N1 | HN1 | 117.9° | 120.0° |
| N1 | C4 | O3 | 126.9° | 120.0° |
| N1 | C4 | C3 | 111.8° | 120.0° |
| O3 | C4 | C3 | 121.3° | 120.0° |
| C4 | C3 | C2 | 111.4° | 109.5° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C4 | C3 | H3A | 108.4° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C2 | C3 | H3A | 108.4° | 109.4° |
| C3 | C2 | C1 | 112.9° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C3 | C2 | H2A | 107.6° | 109.4° |
| H3 | C3 | H3A | 111.0° | 109.5° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| C1 | C2 | H2A | 107.5° | 109.5° |
| C2 | C1 | O1 | 112.4° | 120.0° |
| C2 | C1 | O2 | 124.8° | 120.0° |
| H2 | C2 | H2A | 112.2° | 109.5° |
| O1 | C1 | O2 | 122.8° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C8 | C7 | C9 | 180.0° | 179.8° |
| BR1 | C8 | C9 | N2 | 179.8° | 180.0° |
| BR1 | C8 | C9 | H9 | 0.2° | 0.0° |
| BR1 | C8 | C7 | C6 | 179.2° | 180.0° |
| BR1 | C8 | C7 | H7 | 0.8° | 0.1° |
| C7 | C8 | C9 | N2 | 0.2° | 0.2° |
| C7 | C8 | C9 | H9 | 179.8° | 179.8° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 1.4° | 0.1° |
| C8 | C7 | C6 | H6 | 178.6° | 180.0° |
| C8 | C9 | N2 | H9 | 180.0° | 180.0° |
| C8 | C9 | N2 | C5 | 0.4° | 0.0° |
| C9 | C8 | C7 | C6 | 0.8° | 0.2° |
| C9 | C8 | C7 | H7 | 179.2° | 179.7° |
| C9 | N2 | C5 | C6 | 0.3° | 0.3° |
| C9 | N2 | C5 | N1 | 179.9° | 180.0° |
| H9 | C9 | N2 | C5 | 179.6° | 180.0° |
| N2 | C5 | C6 | C7 | 1.2° | 0.3° |
| N2 | C5 | C6 | N1 | 179.7° | 179.7° |
| N2 | C5 | C6 | H6 | 178.8° | 179.7° |
| N2 | C5 | N1 | C4 | 114.9° | 5.4° |
| N2 | C5 | N1 | HN1 | 65.1° | 174.6° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | N1 | 179.1° | 180.0° |
| H7 | C7 | C6 | C5 | 178.6° | 179.9° |
| H7 | C7 | C6 | H6 | 1.5° | 0.1° |
| C6 | C5 | N1 | C4 | 65.4° | 174.9° |
| C6 | C5 | N1 | HN1 | 114.6° | 5.1° |
| H6 | C6 | C5 | N1 | 0.9° | 0.1° |
| C5 | N1 | C4 | HN1 | 180.0° | 180.0° |
| C5 | N1 | C4 | O3 | 26.4° | 5.1° |
| C5 | N1 | C4 | C3 | 154.6° | 174.9° |
| N1 | C4 | O3 | C3 | 178.9° | 180.0° |
| N1 | C4 | C3 | C2 | 93.3° | 180.0° |
| N1 | C4 | C3 | H3 | 146.7° | 60.0° |
| N1 | C4 | C3 | H3A | 25.9° | 60.0° |
| HN1 | N1 | C4 | O3 | 153.6° | 174.9° |
| HN1 | N1 | C4 | C3 | 25.4° | 5.1° |
| O3 | C4 | C3 | C2 | 85.7° | 0.0° |
| O3 | C4 | C3 | H3 | 34.3° | 120.0° |
| O3 | C4 | C3 | H3A | 155.1° | 120.0° |
| C4 | C3 | C2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3A | 119.2° | 120.0° |
| C4 | C3 | H3 | H3A | 119.2° | 120.0° |
| C4 | C3 | C2 | C1 | 42.0° | 180.0° |
| C4 | C3 | C2 | H2 | 162.0° | 60.0° |
| C4 | C3 | C2 | H2A | 76.5° | 60.0° |
| C2 | C3 | H3 | H3A | 119.2° | 119.9° |
| C3 | C2 | C1 | H2 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2A | 118.5° | 120.0° |
| C3 | C2 | H2 | H2A | 118.6° | 119.9° |
| C3 | C2 | C1 | O1 | 60.4° | 0.0° |
| C3 | C2 | C1 | O2 | 119.2° | 180.0° |
| H3 | C3 | C2 | C1 | 78.0° | 60.0° |
| H3 | C3 | C2 | H2 | 42.0° | 180.0° |
| H3 | C3 | C2 | H2A | 163.5° | 60.0° |
| H3A | C3 | C2 | C1 | 161.2° | 60.0° |
| H3A | C3 | C2 | H2 | 78.8° | 60.0° |
| H3A | C3 | C2 | H2A | 42.7° | 180.0° |
| C1 | C2 | H2 | H2A | 118.6° | 120.0° |
| C2 | C1 | O1 | O2 | 179.6° | 180.0° |
| C2 | C1 | O2 | HO2 | 179.6° | 180.0° |
| H2 | C2 | C1 | O1 | 59.6° | 120.0° |
| H2 | C2 | C1 | O2 | 120.8° | 60.0° |
| H2A | C2 | C1 | O1 | 178.9° | 120.0° |
| H2A | C2 | C1 | O2 | 0.7° | 60.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
