A1ITX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.43Å | |
| C8 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | O | sing | 1.43Å | 1.43Å | |
| C1 | C | sing | 1.53Å | 1.44Å | |
| O | C2 | sing | 1.36Å | 1.36Å | |
| C11 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
| C11 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.61Å | |
| S | O3 | doub | 1.42Å | 1.32Å | |
| S | O1 | sing | 1.52Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.6° | 121.0° |
| C9 | C10 | C11 | 121.0° | 119.7° |
| C9 | C10 | H5 | 119.5° | 120.2° |
| C10 | C9 | H6 | 119.7° | 119.5° |
| C9 | C8 | C7 | 120.6° | 121.0° |
| C8 | C9 | H6 | 119.7° | 119.5° |
| C9 | C8 | H7 | 119.7° | 119.6° |
| C10 | C11 | C2 | 122.9° | 121.3° |
| C10 | C11 | C6 | 118.4° | 119.4° |
| C11 | C10 | H5 | 119.5° | 120.2° |
| O2 | S | C5 | 106.1° | 106.4° |
| O2 | S | O3 | 111.5° | 123.2° |
| O2 | S | O1 | 113.3° | 106.4° |
| C8 | C7 | C6 | 121.0° | 119.7° |
| C7 | C8 | H7 | 119.7° | 119.5° |
| C8 | C7 | H8 | 119.5° | 120.2° |
| O | C1 | C | 107.1° | 109.5° |
| C1 | O | C2 | 118.1° | 117.1° |
| O | C1 | H1 | 110.0° | 109.4° |
| O | C1 | H2 | 110.1° | 109.5° |
| C | C1 | H1 | 110.1° | 109.4° |
| C | C1 | H2 | 110.0° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| O | C2 | C11 | 114.4° | 120.3° |
| O | C2 | C3 | 124.4° | 120.2° |
| C2 | C11 | C6 | 118.7° | 119.3° |
| C11 | C2 | C3 | 121.3° | 119.5° |
| C11 | C6 | C7 | 118.4° | 119.3° |
| C11 | C6 | C5 | 117.9° | 119.4° |
| C7 | C6 | C5 | 123.8° | 121.3° |
| C6 | C7 | H8 | 119.5° | 120.1° |
| C2 | C3 | C4 | 120.0° | 120.9° |
| C2 | C3 | H3 | 120.0° | 119.6° |
| C6 | C5 | C4 | 121.1° | 119.8° |
| C6 | C5 | S | 121.4° | 120.1° |
| C3 | C4 | C5 | 121.0° | 121.0° |
| C4 | C3 | H3 | 120.0° | 119.5° |
| C3 | C4 | H4 | 119.5° | 119.4° |
| C4 | C5 | S | 117.4° | 120.1° |
| C5 | C4 | H4 | 119.5° | 119.5° |
| C5 | S | O3 | 107.3° | 106.4° |
| C5 | S | O1 | 106.1° | 107.2° |
| O3 | S | O1 | 112.0° | 106.4° |
| S | O1 | H12 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C9 | C10 | C11 | C2 | 179.2° | 179.9° |
| C9 | C10 | C11 | C6 | 0.6° | 0.0° |
| C10 | C9 | C8 | H7 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C10 | H5 | 179.8° | 180.0° |
| C9 | C8 | C7 | H8 | 179.9° | 180.0° |
| C10 | C11 | C2 | O | 0.9° | 0.2° |
| C10 | C11 | C2 | C6 | 179.8° | 179.9° |
| C10 | C11 | C6 | C7 | 1.0° | 0.0° |
| C10 | C11 | C2 | C3 | 179.7° | 180.0° |
| C10 | C11 | C6 | C5 | 179.0° | 180.0° |
| C11 | C10 | C9 | H6 | 179.8° | 180.0° |
| O2 | S | C5 | C6 | 59.8° | 96.4° |
| O2 | S | C5 | C4 | 122.1° | 83.5° |
| O2 | S | C5 | O3 | 119.3° | 133.0° |
| O2 | S | C5 | O1 | 120.8° | 113.5° |
| O2 | S | O3 | O1 | 128.1° | 122.9° |
| O2 | S | O1 | H12 | 127.2° | 66.5° |
| C8 | C7 | C6 | C11 | 0.7° | 0.0° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.3° | 180.0° |
| C7 | C8 | C9 | H6 | 179.5° | 180.0° |
| O | C1 | C | H1 | 119.6° | 119.9° |
| O | C1 | C | H2 | 119.6° | 120.1° |
| C1 | O | C2 | C11 | 173.3° | 179.8° |
| C1 | O | C2 | C3 | 6.1° | 0.0° |
| O | C1 | H1 | H2 | 121.1° | 120.0° |
| O | C1 | C | H9 | 180.0° | 60.0° |
| O | C1 | C | H10 | 60.0° | 59.9° |
| O | C1 | C | H11 | 60.0° | 180.0° |
| C | C1 | O | C2 | 106.9° | 180.0° |
| C | C1 | H1 | H2 | 121.1° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| O | C2 | C11 | C3 | 179.4° | 179.8° |
| O | C2 | C11 | C6 | 178.9° | 179.7° |
| O | C2 | C3 | C4 | 179.6° | 179.7° |
| C2 | O | C1 | H1 | 12.7° | 60.0° |
| C2 | O | C1 | H2 | 133.5° | 59.9° |
| O | C2 | C3 | H3 | 0.4° | 0.2° |
| C2 | C11 | C6 | C7 | 178.8° | 180.0° |
| C2 | C11 | C6 | C5 | 1.2° | 0.0° |
| C11 | C2 | C3 | C4 | 0.2° | 0.1° |
| C11 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C11 | C10 | H5 | 0.8° | 0.1° |
| C11 | C6 | C7 | C5 | 180.0° | 180.0° |
| C6 | C11 | C2 | C3 | 0.5° | 0.1° |
| C11 | C6 | C5 | C4 | 1.3° | 0.0° |
| C11 | C6 | C5 | S | 176.8° | 179.9° |
| C6 | C11 | C10 | H5 | 179.4° | 180.0° |
| C11 | C6 | C7 | H8 | 179.3° | 180.0° |
| C7 | C6 | C5 | C4 | 178.8° | 180.0° |
| C7 | C6 | C5 | S | 3.2° | 0.1° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.0° |
| C6 | C5 | C4 | S | 178.2° | 179.9° |
| C6 | C5 | S | O3 | 179.0° | 36.5° |
| C6 | C5 | S | O1 | 61.0° | 150.0° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C6 | C7 | H8 | 0.7° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | S | 177.6° | 179.9° |
| C4 | C5 | S | O3 | 2.8° | 143.5° |
| C4 | C5 | S | O1 | 117.1° | 30.0° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C5 | S | O3 | O1 | 116.1° | 114.1° |
| S | C5 | C4 | H4 | 2.4° | 0.0° |
| C5 | S | O1 | H12 | 116.8° | 179.9° |
| O3 | S | O1 | H12 | 0.0° | 66.4° |
| H1 | C1 | C | H9 | 60.4° | 179.9° |
| H1 | C1 | C | H10 | 179.6° | 60.0° |
| H1 | C1 | C | H11 | 59.6° | 60.0° |
| H2 | C1 | C | H9 | 60.4° | 60.1° |
| H2 | C1 | C | H10 | 59.6° | 180.0° |
| H2 | C1 | C | H11 | 179.6° | 60.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| H5 | C10 | C9 | H6 | 0.2° | 0.0° |
| H6 | C9 | C8 | H7 | 0.5° | 0.0° |
| H7 | C8 | C7 | H8 | 0.1° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
