S4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OA | C1 | sing | 1.36Å | 1.44Å | |
| C1 | C5 | doub | 1.34Å | 1.55Å | |
| C1 | C2 | sing | 1.46Å | 1.47Å | |
| O7 | C5 | sing | 1.35Å | 1.22Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| O6 | C2 | doub | 1.22Å | 1.30Å | |
| C2 | N3 | sing | 1.35Å | 1.41Å | |
| C4 | N3 | sing | 1.47Å | 1.51Å | |
| N3 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.46Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.45Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | CL15 | sing | 1.74Å | 1.73Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| OA | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OA | C1 | C5 | 132.6° | 125.2° |
| OA | C1 | C2 | 131.1° | 125.2° |
| C1 | OA | H8 | 109.5° | 113.9° |
| C5 | C1 | C2 | 96.3° | 109.6° |
| C1 | C5 | O7 | 123.7° | 126.6° |
| C1 | C5 | C4 | 114.8° | 106.7° |
| C1 | C2 | O6 | 120.8° | 124.9° |
| C1 | C2 | N3 | 119.5° | 110.2° |
| O7 | C5 | C4 | 121.5° | 126.6° |
| C5 | O7 | H7 | 109.5° | 114.0° |
| C5 | C4 | N3 | 101.8° | 105.8° |
| C5 | C4 | H1 | 111.4° | 110.2° |
| C5 | C4 | H2 | 111.3° | 110.3° |
| O6 | C2 | N3 | 119.7° | 124.9° |
| C2 | N3 | C4 | 107.6° | 107.6° |
| C2 | N3 | C8 | 131.2° | 126.2° |
| C4 | N3 | C8 | 121.1° | 126.2° |
| N3 | C4 | H1 | 111.3° | 110.2° |
| N3 | C4 | H2 | 111.4° | 110.2° |
| N3 | C8 | C9 | 115.3° | 109.5° |
| N3 | C8 | H3 | 108.0° | 109.4° |
| N3 | C8 | H4 | 108.0° | 109.4° |
| C8 | C9 | C14 | 124.9° | 120.0° |
| C8 | C9 | C10 | 119.2° | 120.0° |
| C9 | C8 | H3 | 108.0° | 109.5° |
| C9 | C8 | H4 | 108.0° | 109.5° |
| C9 | C14 | C13 | 119.5° | 120.0° |
| C14 | C9 | C10 | 115.6° | 120.0° |
| C9 | C14 | H10 | 120.2° | 120.0° |
| C14 | C13 | C12 | 125.1° | 120.0° |
| C14 | C13 | H6 | 117.4° | 120.1° |
| C13 | C14 | H10 | 120.2° | 120.0° |
| C9 | C10 | C11 | 124.5° | 120.0° |
| C9 | C10 | H5 | 117.7° | 120.0° |
| C13 | C12 | C11 | 116.0° | 120.0° |
| C13 | C12 | CL15 | 121.7° | 120.0° |
| C12 | C13 | H6 | 117.5° | 120.0° |
| C10 | C11 | C12 | 118.9° | 120.0° |
| C11 | C10 | H5 | 117.8° | 120.0° |
| C10 | C11 | H9 | 120.5° | 120.1° |
| C11 | C12 | CL15 | 122.3° | 120.0° |
| C12 | C11 | H9 | 120.5° | 120.0° |
| H1 | C4 | H2 | 109.5° | 110.1° |
| H3 | C8 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA | C1 | C5 | C2 | 177.7° | 179.8° |
| OA | C1 | C5 | O7 | 2.9° | 0.0° |
| OA | C1 | C5 | C4 | 174.8° | 180.0° |
| OA | C1 | C2 | O6 | 5.4° | 0.1° |
| OA | C1 | C2 | N3 | 175.7° | 179.8° |
| C1 | C5 | O7 | C4 | 177.5° | 180.0° |
| C5 | C1 | C2 | O6 | 176.8° | 179.9° |
| C5 | C1 | C2 | N3 | 2.1° | 0.3° |
| C1 | C5 | C4 | N3 | 2.8° | 0.0° |
| C1 | C5 | C4 | H1 | 121.5° | 119.1° |
| C1 | C5 | C4 | H2 | 115.9° | 119.1° |
| C5 | C1 | OA | H8 | 180.0° | 180.0° |
| C1 | C5 | O7 | H7 | 180.0° | 0.0° |
| C2 | C1 | C5 | O7 | 179.4° | 179.8° |
| C2 | C1 | C5 | C4 | 2.9° | 0.2° |
| C1 | C2 | O6 | N3 | 178.9° | 179.7° |
| C1 | C2 | N3 | C4 | 0.5° | 0.3° |
| C1 | C2 | N3 | C8 | 177.2° | 179.9° |
| C2 | C1 | OA | H8 | 3.0° | 0.2° |
| O7 | C5 | C4 | N3 | 179.5° | 180.0° |
| O7 | C5 | C4 | H1 | 60.7° | 60.9° |
| O7 | C5 | C4 | H2 | 61.8° | 60.9° |
| C5 | C4 | N3 | C2 | 1.4° | 0.2° |
| C5 | C4 | N3 | H1 | 118.8° | 119.1° |
| C5 | C4 | N3 | H2 | 118.7° | 119.2° |
| C5 | C4 | N3 | C8 | 179.4° | 179.9° |
| C5 | C4 | H1 | H2 | 123.6° | 121.9° |
| C4 | C5 | O7 | H7 | 2.5° | 180.0° |
| O6 | C2 | N3 | C4 | 178.4° | 180.0° |
| O6 | C2 | N3 | C8 | 3.9° | 0.2° |
| C2 | N3 | C4 | C8 | 178.0° | 179.7° |
| C2 | N3 | C8 | C9 | 114.3° | 89.7° |
| C2 | N3 | C4 | H1 | 120.1° | 118.9° |
| C2 | N3 | C4 | H2 | 117.4° | 119.4° |
| C2 | N3 | C8 | H3 | 124.9° | 30.3° |
| C2 | N3 | C8 | H4 | 6.6° | 150.3° |
| C4 | N3 | C8 | C9 | 68.2° | 90.0° |
| N3 | C4 | H1 | H2 | 123.6° | 121.7° |
| C4 | N3 | C8 | H3 | 52.6° | 150.0° |
| C4 | N3 | C8 | H4 | 170.9° | 30.0° |
| N3 | C8 | C9 | H3 | 120.8° | 120.0° |
| N3 | C8 | C9 | H4 | 120.9° | 119.9° |
| N3 | C8 | C9 | C14 | 12.4° | 90.1° |
| N3 | C8 | C9 | C10 | 162.0° | 90.1° |
| C8 | N3 | C4 | H1 | 61.9° | 60.8° |
| C8 | N3 | C4 | H2 | 60.7° | 60.9° |
| N3 | C8 | H3 | H4 | 117.4° | 120.0° |
| C8 | C9 | C14 | C10 | 174.6° | 179.9° |
| C8 | C9 | C14 | C13 | 177.3° | 179.4° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C9 | C8 | H3 | H4 | 117.4° | 120.0° |
| C8 | C9 | C10 | H5 | 0.5° | 0.4° |
| C8 | C9 | C14 | H10 | 2.7° | 0.1° |
| C9 | C14 | C13 | H10 | 180.0° | 179.5° |
| C9 | C14 | C13 | C12 | 0.8° | 0.8° |
| C14 | C9 | C10 | C11 | 5.6° | 0.1° |
| C14 | C9 | C8 | H3 | 133.2° | 150.0° |
| C14 | C9 | C8 | H4 | 108.5° | 29.9° |
| C14 | C9 | C10 | H5 | 174.4° | 179.7° |
| C9 | C14 | C13 | H6 | 179.2° | 179.8° |
| C13 | C14 | C9 | C10 | 2.7° | 0.5° |
| C14 | C13 | C12 | H6 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 1.3° | 0.6° |
| C14 | C13 | C12 | CL15 | 179.5° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 6.3° | 0.3° |
| C10 | C9 | C8 | H3 | 41.2° | 29.9° |
| C10 | C9 | C8 | H4 | 77.1° | 150.0° |
| C9 | C10 | C11 | H9 | 173.7° | 179.6° |
| C10 | C9 | C14 | H10 | 177.3° | 180.0° |
| C13 | C12 | C11 | C10 | 3.8° | 0.1° |
| C13 | C12 | C11 | CL15 | 179.2° | 179.4° |
| C13 | C12 | C11 | H9 | 176.2° | 180.0° |
| C12 | C13 | C14 | H10 | 179.3° | 179.7° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | CL15 | 177.1° | 179.4° |
| C12 | C11 | C10 | H5 | 173.7° | 179.9° |
| C11 | C12 | C13 | H6 | 178.7° | 180.0° |
| CL15 | C12 | C13 | H6 | 0.5° | 0.6° |
| CL15 | C12 | C11 | H9 | 2.9° | 0.7° |
| H5 | C10 | C11 | H9 | 6.3° | 0.0° |
| H6 | C13 | C14 | H10 | 0.8° | 0.3° |
