S2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C1 | N | sing | 1.35Å | 1.40Å | |
| N | C2 | sing | 1.40Å | 1.43Å | |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.43Å | |
| C5 | O2 | sing | 1.36Å | 1.37Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.45Å | |
| C13 | O1 | doub | 1.21Å | 1.22Å | |
| C13 | O | sing | 1.35Å | 1.37Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O | HA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C1 | C | 123.1° | 120.0° |
| O3 | C1 | N | 123.3° | 120.0° |
| C | C1 | N | 113.5° | 120.0° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.4° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C1 | N | C2 | 128.6° | 120.0° |
| C1 | N | H | 115.7° | 120.0° |
| N | C2 | C7 | 115.8° | 120.0° |
| N | C2 | C3 | 123.6° | 119.9° |
| C2 | N | H | 115.7° | 120.0° |
| C7 | C2 | C3 | 120.5° | 120.1° |
| C2 | C7 | C6 | 118.6° | 119.9° |
| C2 | C7 | H7 | 120.7° | 120.1° |
| C2 | C3 | C4 | 120.8° | 120.3° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C7 | C6 | C5 | 121.3° | 119.7° |
| C7 | C6 | C8 | 115.9° | 120.1° |
| C6 | C7 | H7 | 120.7° | 120.1° |
| C5 | C6 | C8 | 122.7° | 120.2° |
| C6 | C5 | O2 | 117.0° | 120.0° |
| C6 | C5 | C4 | 119.8° | 119.9° |
| C6 | C8 | N1 | 117.4° | 119.7° |
| C6 | C8 | C9 | 118.5° | 119.6° |
| O2 | C5 | C4 | 123.1° | 120.0° |
| C5 | O2 | H21 | 109.5° | 114.0° |
| C5 | C4 | C3 | 119.0° | 120.1° |
| C5 | C4 | H4 | 120.5° | 120.0° |
| C4 | C3 | H3 | 119.6° | 119.8° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| N1 | C8 | C9 | 124.2° | 120.7° |
| C8 | N1 | C12 | 117.1° | 121.9° |
| C8 | C9 | C10 | 116.4° | 118.8° |
| C8 | C9 | H9 | 121.8° | 120.6° |
| N1 | C12 | C11 | 123.4° | 121.1° |
| N1 | C12 | H12 | 118.3° | 119.5° |
| C12 | C11 | C10 | 116.2° | 119.2° |
| C11 | C12 | H12 | 118.3° | 119.5° |
| C12 | C11 | H11 | 121.9° | 120.4° |
| C11 | C10 | C9 | 122.6° | 118.2° |
| C11 | C10 | C13 | 120.6° | 120.9° |
| C10 | C11 | H11 | 121.9° | 120.4° |
| C9 | C10 | C13 | 116.8° | 120.9° |
| C10 | C9 | H9 | 121.8° | 120.6° |
| C10 | C13 | O1 | 125.6° | 120.0° |
| C10 | C13 | O | 114.9° | 120.0° |
| O1 | C13 | O | 119.5° | 120.0° |
| C13 | O | HA | 109.5° | 117.0° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C1 | C | N | 179.8° | 179.7° |
| O3 | C1 | N | C2 | 10.6° | 4.3° |
| O3 | C1 | C | HC1 | 0.0° | 0.0° |
| O3 | C1 | C | HC2 | 120.0° | 120.0° |
| O3 | C1 | C | HC3 | 120.0° | 120.1° |
| O3 | C1 | N | H | 169.4° | 175.7° |
| C | C1 | N | C2 | 169.7° | 175.4° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 119.9° |
| C | C1 | N | H | 10.3° | 4.6° |
| C1 | N | C2 | H | 180.0° | 180.0° |
| C1 | N | C2 | C7 | 151.5° | 35.2° |
| C1 | N | C2 | C3 | 32.5° | 145.1° |
| N | C1 | C | HC1 | 179.8° | 179.7° |
| N | C1 | C | HC2 | 60.2° | 59.7° |
| N | C1 | C | HC3 | 59.7° | 60.2° |
| N | C2 | C7 | C3 | 176.1° | 179.7° |
| N | C2 | C7 | C6 | 175.1° | 180.0° |
| N | C2 | C3 | C4 | 173.8° | 179.8° |
| N | C2 | C7 | H7 | 4.9° | 0.1° |
| N | C2 | C3 | H3 | 6.2° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 1.3° | 0.0° |
| C2 | C7 | C6 | C8 | 175.0° | 179.9° |
| C7 | C2 | C3 | C4 | 2.0° | 0.5° |
| C7 | C2 | N | H | 28.5° | 144.8° |
| C7 | C2 | C3 | H3 | 178.0° | 179.7° |
| C3 | C2 | C7 | C6 | 1.0° | 0.3° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | C2 | N | H | 147.5° | 34.9° |
| C3 | C2 | C7 | H7 | 179.0° | 179.8° |
| C2 | C3 | C4 | H4 | 179.3° | 179.7° |
| C7 | C6 | C5 | C8 | 176.1° | 180.0° |
| C7 | C6 | C5 | O2 | 175.3° | 180.0° |
| C7 | C6 | C5 | C4 | 2.6° | 0.0° |
| C7 | C6 | C8 | N1 | 139.7° | 130.7° |
| C7 | C6 | C8 | C9 | 40.3° | 49.1° |
| C6 | C5 | O2 | C4 | 177.8° | 180.0° |
| C6 | C5 | C4 | C3 | 1.6° | 0.2° |
| C5 | C6 | C8 | N1 | 44.1° | 49.2° |
| C5 | C6 | C8 | C9 | 136.0° | 131.0° |
| C6 | C5 | O2 | H21 | 180.0° | 90.0° |
| C5 | C6 | C7 | H7 | 178.7° | 180.0° |
| C6 | C5 | C4 | H4 | 178.5° | 179.9° |
| C8 | C6 | C5 | O2 | 8.6° | 0.1° |
| C8 | C6 | C5 | C4 | 173.5° | 180.0° |
| C6 | C8 | N1 | C9 | 180.0° | 179.8° |
| C6 | C8 | N1 | C12 | 179.4° | 180.0° |
| C6 | C8 | C9 | C10 | 179.3° | 179.7° |
| C8 | C6 | C7 | H7 | 4.9° | 0.0° |
| C6 | C8 | C9 | H9 | 0.7° | 0.0° |
| O2 | C5 | C4 | C3 | 176.2° | 179.7° |
| O2 | C5 | C4 | H4 | 3.8° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | O2 | H21 | 2.2° | 89.9° |
| C5 | C4 | C3 | H3 | 179.3° | 179.8° |
| C8 | N1 | C12 | C11 | 0.3° | 0.0° |
| N1 | C8 | C9 | C10 | 0.7° | 0.5° |
| N1 | C8 | C9 | H9 | 179.3° | 179.7° |
| C8 | N1 | C12 | H12 | 179.7° | 180.0° |
| C9 | C8 | N1 | C12 | 0.6° | 0.2° |
| C8 | C9 | C10 | C11 | 0.5° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | C13 | 176.1° | 179.8° |
| N1 | C12 | C11 | H12 | 180.0° | 179.9° |
| N1 | C12 | C11 | C10 | 0.2° | 0.1° |
| N1 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C12 | C11 | C10 | C13 | 176.2° | 180.0° |
| C11 | C10 | C9 | C13 | 176.7° | 179.7° |
| C11 | C10 | C13 | O1 | 37.3° | 179.9° |
| C11 | C10 | C13 | O | 141.7° | 0.1° |
| C11 | C10 | C9 | H9 | 179.5° | 179.7° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C9 | C10 | C13 | O1 | 146.0° | 0.2° |
| C9 | C10 | C13 | O | 35.0° | 179.7° |
| C9 | C10 | C11 | H11 | 179.7° | 179.8° |
| C10 | C13 | O1 | O | 179.0° | 180.0° |
| C13 | C10 | C9 | H9 | 3.9° | 0.0° |
| C13 | C10 | C11 | H11 | 3.8° | 0.1° |
| C10 | C13 | O | HA | 179.1° | 180.0° |
| O1 | C13 | O | HA | 0.0° | 0.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.1° |
| H3 | C3 | C4 | H4 | 0.7° | 0.1° |
| H12 | C12 | C11 | H11 | 0.2° | 0.1° |
