A1DOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C1 | sing | 1.84Å | 1.72Å | |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C2 | C3 | doub | 1.31Å | 1.34Å | |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| S1 | C10 | sing | 1.84Å | 1.85Å | |
| C4 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 116.9° | 120.3° |
| O1 | S1 | C1 | 106.3° | 109.9° |
| O1 | S1 | C10 | 115.4° | 109.9° |
| O2 | S1 | C1 | 108.2° | 110.0° |
| O2 | S1 | C10 | 111.9° | 109.9° |
| S1 | C1 | C2 | 97.0° | 103.0° |
| C1 | S1 | C10 | 95.5° | 93.6° |
| S1 | C1 | H1 | 112.5° | 110.7° |
| S1 | C1 | H2 | 112.5° | 110.7° |
| C1 | C2 | C3 | 109.4° | 116.9° |
| C2 | C1 | H1 | 112.5° | 110.7° |
| C2 | C1 | H2 | 112.5° | 110.7° |
| C1 | C2 | H3 | 125.3° | 121.5° |
| C2 | C3 | C4 | 105.7° | 121.5° |
| C2 | C3 | C10 | 108.7° | 117.0° |
| C3 | C2 | H3 | 125.3° | 121.6° |
| C3 | C4 | C5 | 123.3° | 120.1° |
| C4 | C3 | C10 | 145.5° | 121.5° |
| C3 | C4 | C9 | 118.8° | 120.1° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C5 | C4 | C9 | 117.0° | 119.7° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | C7 | 121.3° | 120.1° |
| C6 | C5 | H4 | 119.9° | 120.1° |
| C5 | C6 | H5 | 119.4° | 119.9° |
| C6 | C7 | C8 | 119.8° | 120.3° |
| C7 | C6 | H5 | 119.4° | 120.0° |
| C6 | C7 | H6 | 120.1° | 119.8° |
| C7 | C8 | C9 | 119.0° | 120.1° |
| C8 | C7 | H6 | 120.1° | 119.8° |
| C7 | C8 | H7 | 120.5° | 120.0° |
| C8 | C9 | C4 | 122.4° | 119.8° |
| C9 | C8 | H7 | 120.5° | 119.9° |
| C8 | C9 | H8 | 118.8° | 120.1° |
| C3 | C10 | S1 | 99.4° | 103.0° |
| C3 | C10 | H10 | 111.9° | 110.7° |
| C3 | C10 | H9 | 111.9° | 110.7° |
| S1 | C10 | H10 | 111.9° | 110.7° |
| S1 | C10 | H9 | 111.9° | 110.7° |
| C4 | C9 | H8 | 118.8° | 120.1° |
| H1 | C1 | H2 | 109.5° | 110.8° |
| H10 | C10 | H9 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | C1 | 119.9° | 129.2° |
| O1 | S1 | O2 | C10 | 136.2° | 129.1° |
| O1 | S1 | C1 | C10 | 118.5° | 112.7° |
| O1 | S1 | C1 | C2 | 152.6° | 90.5° |
| O1 | S1 | C10 | C3 | 120.1° | 90.6° |
| O1 | S1 | C1 | H1 | 34.7° | 27.9° |
| O1 | S1 | C1 | H2 | 89.5° | 151.1° |
| O1 | S1 | C10 | H10 | 1.8° | 151.1° |
| O1 | S1 | C10 | H9 | 121.5° | 27.8° |
| O2 | S1 | C1 | C10 | 115.2° | 112.7° |
| O2 | S1 | C1 | C2 | 81.1° | 134.9° |
| O2 | S1 | C10 | C3 | 103.0° | 134.9° |
| O2 | S1 | C1 | H1 | 161.0° | 106.7° |
| O2 | S1 | C1 | H2 | 36.8° | 16.5° |
| O2 | S1 | C10 | H10 | 138.7° | 16.5° |
| O2 | S1 | C10 | H9 | 15.4° | 106.7° |
| S1 | C1 | C2 | H1 | 117.9° | 118.4° |
| S1 | C1 | C2 | H2 | 117.9° | 118.3° |
| S1 | C1 | C2 | C3 | 56.9° | 16.8° |
| C1 | S1 | C10 | C3 | 9.2° | 22.1° |
| S1 | C1 | H1 | H2 | 125.8° | 123.1° |
| S1 | C1 | C2 | H3 | 123.1° | 163.1° |
| C1 | S1 | C10 | H10 | 109.2° | 96.2° |
| C1 | S1 | C10 | H9 | 127.5° | 140.5° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 128.3° | 180.0° |
| C1 | C2 | C3 | C10 | 54.4° | 0.0° |
| C2 | C1 | S1 | C10 | 34.1° | 22.1° |
| C2 | C1 | H1 | H2 | 125.9° | 123.2° |
| C2 | C3 | C4 | C10 | 175.6° | 180.0° |
| C2 | C3 | C4 | C5 | 129.5° | 65.0° |
| C2 | C3 | C10 | S1 | 22.7° | 16.8° |
| C2 | C3 | C4 | C9 | 39.7° | 115.3° |
| C3 | C2 | C1 | H1 | 61.0° | 135.2° |
| C3 | C2 | C1 | H2 | 174.8° | 101.5° |
| C2 | C3 | C10 | H10 | 141.0° | 101.5° |
| C2 | C3 | C10 | H9 | 95.6° | 135.2° |
| C3 | C4 | C5 | C9 | 169.4° | 179.7° |
| C3 | C4 | C5 | C6 | 174.5° | 179.9° |
| C3 | C4 | C9 | C8 | 175.6° | 179.7° |
| C4 | C3 | C10 | S1 | 161.8° | 163.2° |
| C4 | C3 | C2 | H3 | 51.7° | 0.0° |
| C3 | C4 | C5 | H4 | 5.5° | 0.0° |
| C3 | C4 | C9 | H8 | 4.4° | 0.0° |
| C4 | C3 | C10 | H10 | 43.5° | 78.5° |
| C4 | C3 | C10 | H9 | 79.9° | 44.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.6° | 0.0° |
| C5 | C4 | C9 | C8 | 5.7° | 0.6° |
| C5 | C4 | C3 | C10 | 46.0° | 115.0° |
| C4 | C5 | C6 | H5 | 177.3° | 180.0° |
| C5 | C4 | C9 | H8 | 174.3° | 179.7° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C4 | C9 | 5.1° | 0.3° |
| C5 | C6 | C7 | H6 | 179.6° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.3° |
| C7 | C6 | C5 | H4 | 177.4° | 180.0° |
| C6 | C7 | C8 | H7 | 179.1° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.7° |
| C7 | C8 | C9 | C4 | 3.6° | 0.6° |
| C8 | C7 | C6 | H5 | 179.6° | 180.0° |
| C7 | C8 | C9 | H8 | 176.4° | 179.7° |
| C8 | C9 | C4 | H8 | 180.0° | 179.7° |
| C9 | C8 | C7 | H6 | 179.1° | 179.7° |
| C3 | C10 | S1 | H10 | 118.3° | 118.3° |
| C3 | C10 | S1 | H9 | 118.4° | 118.4° |
| C10 | C3 | C4 | C9 | 144.8° | 64.7° |
| C10 | C3 | C2 | H3 | 125.6° | 179.9° |
| C3 | C10 | H10 | H9 | 124.7° | 123.3° |
| C10 | S1 | C1 | H1 | 83.8° | 140.6° |
| C10 | S1 | C1 | H2 | 152.0° | 96.2° |
| S1 | C10 | H10 | H9 | 124.7° | 123.2° |
| C9 | C4 | C5 | H4 | 174.9° | 179.7° |
| C4 | C9 | C8 | H7 | 176.4° | 179.7° |
| H1 | C1 | C2 | H3 | 119.0° | 44.8° |
| H2 | C1 | C2 | H3 | 5.2° | 78.5° |
| H4 | C5 | C6 | H5 | 2.6° | 0.0° |
| H5 | C6 | C7 | H6 | 0.4° | 0.1° |
| H6 | C7 | C8 | H7 | 0.9° | 0.0° |
| H7 | C8 | C9 | H8 | 3.6° | 0.1° |
