A1B24
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.79Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | 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 | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| F | C11 | sing | 1.40Å | 1.37Å | |
| F1 | C11 | sing | 1.40Å | 1.37Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.54Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | 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 | 103.6° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H3 | 109.5° | 109.5° |
| S | C1 | C2 | 122.0° | 120.0° |
| S | C1 | C6 | 118.0° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 120.0° | 119.8° |
| C1 | C2 | H4 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 119.9° | 120.1° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H6 | 120.0° | 119.9° |
| C4 | C3 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.4° | 120.1° |
| C5 | C4 | H6 | 120.1° | 119.9° |
| C4 | C5 | H7 | 119.3° | 120.0° |
| C5 | C6 | C1 | 118.3° | 119.9° |
| C5 | C6 | C7 | 118.7° | 120.0° |
| C6 | C5 | H7 | 119.3° | 120.0° |
| C1 | C6 | C7 | 122.9° | 120.0° |
| C6 | C7 | C8 | 112.3° | 109.5° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C7 | C8 | O | 120.6° | 120.0° |
| C7 | C8 | N | 117.1° | 120.0° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| O | C8 | N | 122.3° | 120.0° |
| C8 | N | C9 | 124.3° | 120.6° |
| C8 | N | C14 | 122.4° | 120.6° |
| N | C9 | C10 | 110.9° | 108.8° |
| C9 | N | C14 | 113.3° | 118.7° |
| N | C9 | H11 | 109.1° | 109.6° |
| N | C9 | H10 | 109.1° | 109.8° |
| C9 | C10 | C11 | 112.8° | 109.3° |
| C9 | C10 | H12 | 108.6° | 109.5° |
| C9 | C10 | H13 | 108.6° | 109.5° |
| C10 | C9 | H11 | 109.1° | 109.5° |
| C10 | C9 | H10 | 109.1° | 109.6° |
| C10 | C11 | F | 109.3° | 109.5° |
| C10 | C11 | F1 | 109.5° | 109.5° |
| C10 | C11 | C12 | 114.2° | 109.6° |
| C11 | C10 | H12 | 108.7° | 109.5° |
| C11 | C10 | H13 | 108.6° | 109.5° |
| F | C11 | F1 | 104.8° | 109.4° |
| F | C11 | C12 | 107.7° | 109.4° |
| F1 | C11 | C12 | 110.9° | 109.5° |
| C11 | C12 | C13 | 112.1° | 109.5° |
| C11 | C12 | C14 | 111.3° | 109.3° |
| C11 | C12 | H | 106.1° | 109.5° |
| C12 | C13 | N1 | 115.1° | 120.0° |
| C12 | C13 | O1 | 122.0° | 120.0° |
| C13 | C12 | C14 | 114.7° | 109.5° |
| C13 | C12 | H | 106.1° | 109.5° |
| N1 | C13 | O1 | 122.9° | 120.0° |
| C13 | N1 | H15 | 120.0° | 120.0° |
| C13 | N1 | H14 | 120.0° | 120.0° |
| C12 | C14 | N | 110.3° | 108.8° |
| C14 | C12 | H | 105.8° | 109.5° |
| C12 | C14 | H16 | 109.3° | 109.6° |
| C12 | C14 | H17 | 109.3° | 109.5° |
| N | C14 | H16 | 109.3° | 109.6° |
| N | C14 | H17 | 109.3° | 109.8° |
| H15 | N1 | H14 | 119.9° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.6° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 6.8° | 0.0° |
| C | S | C1 | C6 | 172.0° | 179.8° |
| S | C | H2 | H1 | 120.0° | 120.0° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 178.8° | 179.7° |
| S | C1 | C2 | C3 | 178.0° | 180.0° |
| S | C1 | C6 | C5 | 179.6° | 179.7° |
| S | C1 | C6 | C7 | 3.8° | 0.3° |
| C1 | S | C | H2 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 180.0° |
| C1 | S | C | H3 | 60.0° | 60.0° |
| S | C1 | C2 | H4 | 2.0° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.2° | 0.5° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | C7 | 175.0° | 180.0° |
| C1 | C2 | C3 | H5 | 178.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C3 | C2 | C1 | C6 | 0.8° | 0.2° |
| C2 | C3 | C4 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 1.7° | 0.3° |
| C3 | C4 | C5 | H7 | 178.3° | 179.7° |
| C4 | C3 | C2 | H4 | 178.7° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.1° | 0.0° |
| C4 | C5 | C6 | C7 | 173.9° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | C7 | 175.8° | 180.0° |
| C5 | C6 | C7 | C8 | 112.2° | 94.9° |
| C6 | C5 | C4 | H6 | 178.3° | 179.9° |
| C5 | C6 | C7 | H8 | 8.3° | 25.1° |
| C5 | C6 | C7 | H9 | 127.4° | 145.0° |
| C1 | C6 | C7 | C8 | 72.0° | 85.0° |
| C1 | C6 | C5 | H7 | 177.9° | 180.0° |
| C1 | C6 | C7 | H8 | 167.6° | 155.0° |
| C1 | C6 | C7 | H9 | 48.4° | 35.0° |
| C6 | C1 | C2 | H4 | 179.2° | 180.0° |
| C6 | C7 | C8 | H8 | 120.4° | 120.0° |
| C6 | C7 | C8 | H9 | 120.4° | 120.0° |
| C6 | C7 | C8 | O | 8.6° | 0.1° |
| C6 | C7 | C8 | N | 172.1° | 180.0° |
| C7 | C6 | C5 | H7 | 6.0° | 0.0° |
| C6 | C7 | H8 | H9 | 118.7° | 120.0° |
| C7 | C8 | O | N | 179.2° | 179.9° |
| C7 | C8 | N | C9 | 3.3° | 0.1° |
| C7 | C8 | N | C14 | 176.7° | 179.9° |
| C8 | C7 | H8 | H9 | 118.7° | 120.0° |
| O | C8 | N | C9 | 177.4° | 180.0° |
| O | C8 | N | C14 | 2.5° | 0.0° |
| O | C8 | C7 | H8 | 111.8° | 120.1° |
| O | C8 | C7 | H9 | 129.1° | 120.0° |
| C8 | N | C9 | C14 | 179.9° | 180.0° |
| C8 | N | C9 | C10 | 121.8° | 126.4° |
| C8 | N | C14 | C12 | 120.4° | 126.4° |
| N | C8 | C7 | H8 | 67.5° | 60.0° |
| N | C8 | C7 | H9 | 51.7° | 59.9° |
| C8 | N | C9 | H11 | 118.0° | 6.7° |
| C8 | N | C9 | H10 | 1.6° | 113.7° |
| C8 | N | C14 | H16 | 119.5° | 113.8° |
| C8 | N | C14 | H17 | 0.3° | 6.6° |
| N | C9 | C10 | H11 | 120.2° | 119.8° |
| N | C9 | C10 | H10 | 120.2° | 120.0° |
| N | C9 | C10 | C11 | 50.2° | 54.7° |
| C9 | N | C14 | C12 | 59.6° | 53.7° |
| N | C9 | C10 | H12 | 170.7° | 65.3° |
| N | C9 | C10 | H13 | 70.3° | 174.6° |
| N | C9 | H11 | H10 | 119.3° | 120.5° |
| C9 | N | C14 | H16 | 60.6° | 66.2° |
| C9 | N | C14 | H17 | 179.7° | 173.5° |
| C9 | C10 | C11 | H12 | 120.5° | 119.9° |
| C9 | C10 | C11 | H13 | 120.5° | 120.0° |
| C9 | C10 | C11 | F | 167.2° | 178.6° |
| C9 | C10 | C11 | F1 | 78.6° | 58.7° |
| C9 | C10 | C11 | C12 | 46.5° | 61.4° |
| C10 | C9 | N | C14 | 58.1° | 53.6° |
| C9 | C10 | H12 | H13 | 118.5° | 120.1° |
| C10 | C9 | H11 | H10 | 119.4° | 120.2° |
| C10 | C11 | F | F1 | 117.3° | 120.0° |
| C10 | C11 | F | C12 | 124.5° | 120.1° |
| C10 | C11 | F1 | C12 | 126.9° | 120.1° |
| C10 | C11 | C12 | C13 | 177.5° | 178.7° |
| C10 | C11 | C12 | C14 | 47.5° | 61.4° |
| C11 | C10 | H12 | H13 | 118.5° | 120.1° |
| C10 | C11 | C12 | H | 67.1° | 58.6° |
| C11 | C10 | C9 | H11 | 70.0° | 174.4° |
| C11 | C10 | C9 | H10 | 170.4° | 65.3° |
| F | C11 | F1 | C12 | 115.9° | 119.9° |
| F | C11 | C12 | C13 | 61.0° | 58.7° |
| F | C11 | C12 | C14 | 169.0° | 178.6° |
| F | C11 | C10 | H12 | 72.3° | 61.5° |
| F | C11 | C10 | H13 | 46.7° | 58.6° |
| F | C11 | C12 | H | 54.4° | 61.4° |
| F1 | C11 | C12 | C13 | 53.2° | 61.2° |
| F1 | C11 | C12 | C14 | 76.8° | 58.7° |
| F1 | C11 | C10 | H12 | 41.9° | 178.6° |
| F1 | C11 | C10 | H13 | 160.9° | 61.3° |
| F1 | C11 | C12 | H | 168.5° | 178.7° |
| C11 | C12 | C13 | C14 | 128.2° | 119.8° |
| C11 | C12 | C13 | H | 115.4° | 120.1° |
| C11 | C12 | C13 | N1 | 100.9° | 179.9° |
| C11 | C12 | C13 | O1 | 77.9° | 0.1° |
| C11 | C12 | C14 | H | 114.8° | 119.9° |
| C11 | C12 | C14 | N | 52.8° | 54.6° |
| C12 | C11 | C10 | H12 | 167.0° | 58.5° |
| C12 | C11 | C10 | H13 | 74.0° | 178.6° |
| C11 | C12 | C14 | H16 | 67.3° | 65.2° |
| C11 | C12 | C14 | H17 | 172.9° | 174.6° |
| C12 | C13 | N1 | O1 | 178.8° | 180.0° |
| C13 | C12 | C14 | H | 116.5° | 120.1° |
| C13 | C12 | C14 | N | 178.6° | 174.6° |
| C12 | C13 | N1 | H15 | 178.8° | 179.9° |
| C12 | C13 | N1 | H14 | 1.2° | 0.3° |
| C13 | C12 | C14 | H16 | 61.3° | 54.7° |
| C13 | C12 | C14 | H17 | 58.5° | 65.5° |
| N1 | C13 | C12 | C14 | 130.8° | 60.1° |
| C13 | N1 | H15 | H14 | 180.0° | 179.7° |
| N1 | C13 | C12 | H | 14.4° | 60.0° |
| O1 | C13 | C12 | C14 | 50.4° | 119.9° |
| O1 | C13 | N1 | H15 | 0.0° | 0.1° |
| O1 | C13 | N1 | H14 | 180.0° | 179.7° |
| O1 | C13 | C12 | H | 166.8° | 120.0° |
| C12 | C14 | N | H16 | 120.1° | 119.8° |
| C12 | C14 | N | H17 | 120.1° | 119.8° |
| C12 | C14 | H16 | H17 | 119.6° | 120.2° |
| N | C14 | C12 | H | 62.1° | 65.3° |
| C14 | N | C9 | H11 | 62.1° | 173.4° |
| C14 | N | C9 | H10 | 178.4° | 66.2° |
| N | C14 | H16 | H17 | 119.6° | 120.5° |
| H6 | C4 | C5 | H7 | 1.7° | 0.1° |
| H6 | C4 | C3 | H5 | 0.0° | 0.3° |
| H12 | C10 | C9 | H11 | 50.5° | 54.5° |
| H12 | C10 | C9 | H10 | 69.1° | 174.7° |
| H13 | C10 | C9 | H11 | 169.5° | 65.6° |
| H13 | C10 | C9 | H10 | 49.9° | 54.6° |
| H | C12 | C14 | H16 | 177.8° | 174.9° |
| H | C12 | C14 | H17 | 58.1° | 54.7° |
| H2 | C | H1 | H3 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 1.3° | 0.2° |
