A1B3O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.82Å | 1.77Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | O | doub | 1.21Å | 1.22Å | |
| N | C8 | sing | 1.35Å | 1.34Å | |
| N | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| O1 | C12 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | N | sing | 1.47Å | 1.46Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 105.1° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.4° |
| S | C1 | C2 | 123.3° | 120.1° |
| S | C1 | C6 | 116.5° | 120.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 120.1° | 119.9° |
| C1 | C2 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C4 | C3 | H5 | 119.8° | 119.9° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.4° | 120.0° |
| C5 | C6 | C1 | 118.4° | 119.9° |
| C5 | C6 | C7 | 118.5° | 120.0° |
| C6 | C5 | H7 | 119.4° | 120.0° |
| C1 | C6 | C7 | 122.9° | 120.1° |
| C6 | C7 | C8 | 111.8° | 109.5° |
| C6 | C7 | H8 | 108.9° | 109.5° |
| C6 | C7 | H9 | 108.9° | 109.4° |
| C7 | C8 | O | 123.0° | 120.0° |
| C7 | C8 | N | 114.8° | 120.0° |
| C8 | C7 | H8 | 108.9° | 109.5° |
| C8 | C7 | H9 | 108.9° | 109.5° |
| O | C8 | N | 122.2° | 120.0° |
| C8 | N | C9 | 124.2° | 120.6° |
| C8 | N | C13 | 117.2° | 120.7° |
| N | C9 | C10 | 113.0° | 108.8° |
| C9 | N | C13 | 118.0° | 118.7° |
| N | C9 | H10 | 108.6° | 109.6° |
| N | C9 | H11 | 108.6° | 109.6° |
| C9 | C10 | C11 | 114.0° | 109.3° |
| C9 | C10 | H12 | 108.3° | 109.5° |
| C9 | C10 | H13 | 108.3° | 109.6° |
| C10 | C9 | H10 | 108.6° | 109.6° |
| C10 | C9 | H11 | 108.6° | 109.6° |
| C10 | C11 | C12 | 114.7° | 109.5° |
| C11 | C10 | H12 | 108.3° | 109.5° |
| C11 | C10 | H13 | 108.3° | 109.5° |
| C10 | C11 | H14 | 108.1° | 109.4° |
| C10 | C11 | H15 | 108.1° | 109.5° |
| C11 | C12 | O1 | 110.4° | 109.5° |
| C11 | C12 | C13 | 111.0° | 109.3° |
| C11 | C12 | H | 108.4° | 109.5° |
| C12 | C11 | H14 | 108.1° | 109.5° |
| C12 | C11 | H15 | 108.1° | 109.5° |
| O1 | C12 | C13 | 108.8° | 109.5° |
| O1 | C12 | H | 109.7° | 109.5° |
| C12 | O1 | H16 | 109.5° | 113.9° |
| C12 | C13 | N | 109.4° | 108.8° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| C12 | C13 | H18 | 109.5° | 109.7° |
| C13 | C12 | H | 108.6° | 109.5° |
| N | C13 | H17 | 109.5° | 109.6° |
| N | C13 | H18 | 109.5° | 109.6° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.6° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 16.4° | 0.0° |
| C | S | C1 | C6 | 166.8° | 179.7° |
| S | C | H2 | H1 | 120.0° | 119.9° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 176.7° | 179.7° |
| S | C1 | C2 | C3 | 176.2° | 180.0° |
| S | C1 | C6 | C5 | 174.3° | 179.8° |
| S | C1 | C6 | C7 | 10.6° | 0.3° |
| C1 | S | C | H2 | 180.0° | 180.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 3.8° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.3° | 0.5° |
| C2 | C1 | C6 | C5 | 2.6° | 0.1° |
| C2 | C1 | C6 | C7 | 172.4° | 180.0° |
| C1 | C2 | C3 | H5 | 178.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C3 | C2 | C1 | C6 | 0.5° | 0.2° |
| C2 | C3 | C4 | H6 | 179.0° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | C5 | H7 | 178.8° | 179.8° |
| C4 | C3 | C2 | H4 | 178.6° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.9° | 0.1° |
| C4 | C5 | C6 | C7 | 172.3° | 180.0° |
| C5 | C4 | C3 | H5 | 179.0° | 179.9° |
| C5 | C6 | C1 | C7 | 175.0° | 179.9° |
| C5 | C6 | C7 | C8 | 113.1° | 95.0° |
| C6 | C5 | C4 | H6 | 178.8° | 180.0° |
| C5 | C6 | C7 | H8 | 7.2° | 25.0° |
| C5 | C6 | C7 | H9 | 126.5° | 145.0° |
| C1 | C6 | C7 | C8 | 71.8° | 85.1° |
| C1 | C6 | C5 | H7 | 177.0° | 180.0° |
| C1 | C6 | C7 | H8 | 167.8° | 154.9° |
| C1 | C6 | C7 | H9 | 48.5° | 35.0° |
| C6 | C1 | C2 | H4 | 179.5° | 179.9° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 16.7° | 0.0° |
| C6 | C7 | C8 | N | 163.3° | 180.0° |
| C7 | C6 | C5 | H7 | 7.7° | 0.1° |
| C6 | C7 | H8 | H9 | 118.9° | 119.9° |
| C7 | C8 | O | N | 180.0° | 179.9° |
| C7 | C8 | N | C9 | 37.0° | 0.1° |
| C7 | C8 | N | C13 | 151.7° | 180.0° |
| C8 | C7 | H8 | H9 | 118.9° | 120.0° |
| O | C8 | N | C9 | 143.0° | 180.0° |
| O | C8 | N | C13 | 28.4° | 0.1° |
| O | C8 | C7 | H8 | 103.7° | 120.1° |
| O | C8 | C7 | H9 | 137.0° | 120.0° |
| C8 | N | C9 | C13 | 171.3° | 179.9° |
| C8 | N | C9 | C10 | 177.4° | 126.4° |
| C8 | N | C13 | C12 | 124.9° | 126.4° |
| N | C8 | C7 | H8 | 76.3° | 60.0° |
| N | C8 | C7 | H9 | 42.9° | 60.0° |
| C8 | N | C13 | H17 | 115.1° | 6.7° |
| C8 | N | C13 | H18 | 4.9° | 113.6° |
| C8 | N | C9 | H10 | 62.1° | 6.7° |
| C8 | N | C9 | H11 | 56.9° | 113.8° |
| N | C9 | C10 | H10 | 120.5° | 119.8° |
| N | C9 | C10 | H11 | 120.6° | 119.8° |
| N | C9 | C10 | C11 | 44.4° | 54.6° |
| C9 | N | C13 | C12 | 47.0° | 53.6° |
| N | C9 | C10 | H12 | 76.3° | 65.3° |
| N | C9 | C10 | H13 | 165.1° | 174.6° |
| C9 | N | C13 | H17 | 73.0° | 173.4° |
| C9 | N | C13 | H18 | 167.0° | 66.3° |
| N | C9 | H10 | H11 | 118.4° | 120.4° |
| C9 | C10 | C11 | H12 | 120.7° | 120.0° |
| C9 | C10 | C11 | H13 | 120.7° | 120.0° |
| C9 | C10 | C11 | C12 | 28.1° | 61.3° |
| C10 | C9 | N | C13 | 6.1° | 53.6° |
| C9 | C10 | H12 | H13 | 117.9° | 120.2° |
| C9 | C10 | C11 | H14 | 148.8° | 58.6° |
| C9 | C10 | C11 | H15 | 92.7° | 178.6° |
| C10 | C9 | H10 | H11 | 118.4° | 120.4° |
| C10 | C11 | C12 | H14 | 120.7° | 119.9° |
| C10 | C11 | C12 | H15 | 120.8° | 120.1° |
| C10 | C11 | C12 | O1 | 145.0° | 178.7° |
| C10 | C11 | C12 | C13 | 24.3° | 61.3° |
| C11 | C10 | H12 | H13 | 117.9° | 120.0° |
| C10 | C11 | C12 | H | 94.9° | 58.7° |
| C10 | C11 | H14 | H15 | 117.6° | 120.0° |
| C11 | C10 | C9 | H10 | 164.9° | 174.4° |
| C11 | C10 | C9 | H11 | 76.2° | 65.2° |
| C11 | C12 | O1 | C13 | 122.0° | 119.9° |
| C11 | C12 | O1 | H | 119.3° | 120.0° |
| C11 | C12 | C13 | H | 119.0° | 120.0° |
| C11 | C12 | C13 | N | 62.2° | 54.7° |
| C12 | C11 | C10 | H12 | 92.6° | 58.6° |
| C12 | C11 | C10 | H13 | 148.8° | 178.7° |
| C11 | C12 | C13 | H17 | 57.8° | 174.4° |
| C11 | C12 | C13 | H18 | 177.8° | 65.2° |
| C11 | C12 | O1 | H16 | 180.0° | 179.9° |
| C12 | C11 | H14 | H15 | 117.6° | 120.0° |
| O1 | C12 | C13 | H | 119.4° | 120.1° |
| O1 | C12 | C13 | N | 176.2° | 174.6° |
| O1 | C12 | C13 | H17 | 63.9° | 65.6° |
| O1 | C12 | C13 | H18 | 56.2° | 54.7° |
| O1 | C12 | C11 | H14 | 24.2° | 61.4° |
| O1 | C12 | C11 | H15 | 94.3° | 58.6° |
| C12 | C13 | N | H17 | 120.0° | 119.7° |
| C12 | C13 | N | H18 | 120.0° | 119.9° |
| C12 | C13 | H17 | H18 | 120.0° | 120.4° |
| C13 | C12 | O1 | H16 | 58.0° | 60.1° |
| C13 | C12 | C11 | H14 | 96.5° | 58.6° |
| C13 | C12 | C11 | H15 | 145.0° | 178.6° |
| N | C13 | H17 | H18 | 120.0° | 120.3° |
| N | C13 | C12 | H | 56.8° | 65.3° |
| C13 | N | C9 | H10 | 126.6° | 173.4° |
| C13 | N | C9 | H11 | 114.4° | 66.2° |
| H6 | C4 | C5 | H7 | 1.2° | 0.1° |
| H6 | C4 | C3 | H5 | 1.0° | 0.2° |
| H12 | C10 | C11 | H14 | 28.1° | 178.6° |
| H12 | C10 | C11 | H15 | 146.6° | 61.4° |
| H12 | C10 | C9 | H10 | 44.2° | 54.5° |
| H12 | C10 | C9 | H11 | 163.1° | 174.9° |
| H13 | C10 | C11 | H14 | 90.5° | 61.4° |
| H13 | C10 | C11 | H15 | 28.0° | 58.6° |
| H13 | C10 | C9 | H10 | 74.4° | 65.6° |
| H13 | C10 | C9 | H11 | 44.5° | 54.8° |
| H17 | C13 | C12 | H | 176.8° | 54.5° |
| H18 | C13 | C12 | H | 63.2° | 174.8° |
| H | C12 | O1 | H16 | 60.7° | 60.0° |
| H | C12 | C11 | H14 | 144.4° | 178.6° |
| H | C12 | C11 | H15 | 25.9° | 61.4° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 1.3° | 0.2° |
