A1B22
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.80Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | 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 | 1.52Å | |
| C8 | O | doub | 1.21Å | 1.22Å | |
| N | C8 | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| O1 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C11 | N | sing | 1.48Å | 1.47Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 102.5° | 103.0° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H | 109.5° | 109.5° |
| S | C | H2 | 109.5° | 109.4° |
| S | C1 | C2 | 121.8° | 120.1° |
| S | C1 | C6 | 117.5° | 120.1° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 120.7° | 119.8° |
| C1 | C2 | H3 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C3 | C2 | H3 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H5 | 119.9° | 119.9° |
| C4 | C3 | H4 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H5 | 119.8° | 120.0° |
| C4 | C5 | H6 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.0° | 119.9° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | H6 | 119.5° | 120.0° |
| C1 | C6 | C7 | 122.2° | 120.0° |
| C6 | C7 | C8 | 112.3° | 109.5° |
| C6 | C7 | H7 | 108.8° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| C7 | C8 | O | 121.1° | 120.0° |
| C7 | C8 | N | 116.9° | 120.0° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| O | C8 | N | 122.0° | 120.0° |
| C8 | N | C9 | 122.4° | 134.5° |
| C8 | N | C11 | 143.7° | 134.5° |
| N | C9 | C10 | 88.5° | 86.1° |
| C9 | N | C11 | 93.7° | 91.0° |
| N | C9 | H10 | 114.4° | 113.8° |
| N | C9 | H9 | 114.4° | 113.8° |
| C9 | C10 | O1 | 114.3° | 113.8° |
| C9 | C10 | C11 | 88.3° | 86.3° |
| C9 | C10 | H11 | 111.2° | 113.7° |
| C10 | C9 | H10 | 114.4° | 113.8° |
| C10 | C9 | H9 | 114.4° | 113.8° |
| O1 | C10 | C11 | 116.7° | 113.8° |
| O1 | C10 | H11 | 112.9° | 112.9° |
| C10 | O1 | H12 | 109.5° | 114.0° |
| C10 | C11 | N | 88.4° | 86.1° |
| C11 | C10 | H11 | 111.2° | 113.7° |
| C10 | C11 | H14 | 114.4° | 113.8° |
| C10 | C11 | H13 | 114.4° | 113.8° |
| N | C11 | H14 | 114.5° | 113.7° |
| N | C11 | H13 | 114.5° | 113.8° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H14 | C11 | H13 | 109.5° | 113.1° |
| H10 | C9 | H9 | 109.5° | 113.0° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 9.1° | 0.0° |
| C | S | C1 | C6 | 170.9° | 179.8° |
| S | C | H1 | H | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 119.9° |
| S | C | H | H2 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 180.0° | 179.8° |
| S | C1 | C2 | C3 | 179.3° | 180.0° |
| S | C1 | C6 | C5 | 178.2° | 179.7° |
| S | C1 | C6 | C7 | 6.3° | 0.2° |
| C1 | S | C | H1 | 180.0° | 180.0° |
| C1 | S | C | H | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 60.1° |
| S | C1 | C2 | H3 | 0.8° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.4° |
| C2 | C1 | C6 | C5 | 1.8° | 0.1° |
| C2 | C1 | C6 | C7 | 173.7° | 180.0° |
| C1 | C2 | C3 | H4 | 179.3° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C3 | C2 | C1 | C6 | 0.7° | 0.1° |
| C2 | C3 | C4 | H5 | 179.0° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C5 | H6 | 179.8° | 179.7° |
| C4 | C3 | C2 | H3 | 179.3° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.6° | 0.1° |
| C4 | C5 | C6 | C7 | 174.1° | 180.0° |
| C5 | C4 | C3 | H4 | 179.0° | 180.0° |
| C5 | C6 | C1 | C7 | 175.5° | 180.0° |
| C5 | C6 | C7 | C8 | 112.8° | 95.0° |
| C6 | C5 | C4 | H5 | 179.8° | 180.0° |
| C5 | C6 | C7 | H7 | 7.6° | 25.0° |
| C5 | C6 | C7 | H8 | 126.8° | 145.0° |
| C1 | C6 | C7 | C8 | 71.7° | 85.0° |
| C1 | C6 | C5 | H6 | 178.4° | 180.0° |
| C1 | C6 | C7 | H7 | 167.8° | 155.0° |
| C1 | C6 | C7 | H8 | 48.7° | 35.0° |
| C6 | C1 | C2 | H3 | 179.3° | 180.0° |
| C6 | C7 | C8 | H7 | 120.4° | 120.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 34.1° | 0.0° |
| C6 | C7 | C8 | N | 145.4° | 180.0° |
| C7 | C6 | C5 | H6 | 5.9° | 0.0° |
| C6 | C7 | H7 | H8 | 118.7° | 120.0° |
| C7 | C8 | O | N | 179.4° | 180.0° |
| C7 | C8 | N | C9 | 175.6° | 180.0° |
| C7 | C8 | N | C11 | 10.1° | 0.0° |
| C8 | C7 | H7 | H8 | 118.7° | 120.0° |
| O | C8 | N | C9 | 4.9° | 0.0° |
| O | C8 | N | C11 | 169.3° | 180.0° |
| O | C8 | C7 | H7 | 86.3° | 120.0° |
| O | C8 | C7 | H8 | 154.5° | 120.0° |
| C8 | N | C9 | C11 | 176.6° | 180.0° |
| C8 | N | C9 | C10 | 175.3° | 155.3° |
| C8 | N | C11 | C10 | 176.7° | 155.4° |
| N | C8 | C7 | H7 | 94.2° | 60.0° |
| N | C8 | C7 | H8 | 25.0° | 60.0° |
| C8 | N | C11 | H14 | 67.1° | 41.0° |
| C8 | N | C11 | H13 | 60.5° | 90.4° |
| C8 | N | C9 | H10 | 68.5° | 90.3° |
| C8 | N | C9 | H9 | 59.0° | 41.0° |
| N | C9 | C10 | H10 | 116.3° | 114.3° |
| N | C9 | C10 | H9 | 116.3° | 114.3° |
| N | C9 | C10 | O1 | 126.4° | 90.8° |
| C9 | N | C11 | C10 | 8.1° | 24.6° |
| N | C9 | C10 | H11 | 104.3° | 137.9° |
| C9 | N | C11 | H14 | 108.1° | 139.0° |
| C9 | N | C11 | H13 | 124.3° | 89.6° |
| N | C9 | H10 | H9 | 130.0° | 131.7° |
| C9 | C10 | O1 | C11 | 101.0° | 96.7° |
| C9 | C10 | O1 | H11 | 128.4° | 131.7° |
| C9 | C10 | C11 | H11 | 112.1° | 114.3° |
| C9 | C10 | C11 | H14 | 108.5° | 137.9° |
| C9 | C10 | C11 | H13 | 124.0° | 90.7° |
| C9 | C10 | O1 | H12 | 180.0° | 83.3° |
| C10 | C9 | H10 | H9 | 130.0° | 131.8° |
| O1 | C10 | C11 | H11 | 131.4° | 131.2° |
| O1 | C10 | C11 | N | 124.3° | 90.8° |
| O1 | C10 | C11 | H14 | 8.0° | 23.4° |
| O1 | C10 | C11 | H13 | 119.5° | 154.9° |
| O1 | C10 | C9 | H10 | 10.1° | 154.9° |
| O1 | C10 | C9 | H9 | 117.3° | 23.6° |
| C10 | C11 | N | H14 | 116.2° | 114.3° |
| C10 | C11 | N | H13 | 116.2° | 114.3° |
| C10 | C11 | H14 | H13 | 130.0° | 131.8° |
| C11 | C10 | O1 | H12 | 79.0° | 179.9° |
| C11 | C10 | C9 | H10 | 108.5° | 90.7° |
| C11 | C10 | C9 | H9 | 124.0° | 137.9° |
| N | C11 | C10 | H11 | 104.4° | 138.0° |
| N | C11 | H14 | H13 | 130.1° | 131.8° |
| C11 | N | C9 | H10 | 108.1° | 89.7° |
| C11 | N | C9 | H9 | 124.4° | 139.0° |
| H5 | C4 | C5 | H6 | 0.2° | 0.0° |
| H5 | C4 | C3 | H4 | 1.0° | 0.2° |
| H11 | C10 | C11 | H14 | 139.4° | 107.8° |
| H11 | C10 | C11 | H13 | 11.9° | 23.7° |
| H11 | C10 | O1 | H12 | 51.6° | 48.4° |
| H11 | C10 | C9 | H10 | 139.4° | 23.6° |
| H11 | C10 | C9 | H9 | 11.9° | 107.7° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H4 | C3 | C2 | H3 | 0.7° | 0.1° |
