A1B2K
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 | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| BR | C5 | sing | 1.89Å | 1.90Å | |
| 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 | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.47Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | 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 | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | 103.2° | 103.0° |
| S | C | H3 | 109.5° | 109.5° |
| S | C | H1 | 109.5° | 109.4° |
| S | C | H2 | 109.4° | 109.5° |
| S | C1 | C2 | 119.8° | 120.0° |
| S | C1 | C6 | 119.6° | 120.1° |
| C1 | C2 | C3 | 120.1° | 119.9° |
| C2 | C1 | C6 | 120.6° | 119.9° |
| C1 | C2 | H4 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.1° |
| C3 | C4 | H6 | 120.3° | 119.9° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | BR | 117.6° | 120.0° |
| C4 | C5 | C6 | 122.2° | 120.1° |
| C5 | C4 | H6 | 120.4° | 119.9° |
| BR | C5 | C6 | 120.2° | 120.0° |
| C5 | C6 | C1 | 117.5° | 119.9° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C1 | C6 | C7 | 121.8° | 120.0° |
| C6 | C7 | C8 | 113.5° | 109.5° |
| C6 | C7 | H7 | 108.4° | 109.5° |
| C6 | C7 | H8 | 108.5° | 109.4° |
| C7 | C8 | O | 121.4° | 120.0° |
| C7 | C8 | N | 116.5° | 120.0° |
| C8 | C7 | H7 | 108.5° | 109.5° |
| C8 | C7 | H8 | 108.4° | 109.5° |
| O | C8 | N | 122.1° | 120.0° |
| C8 | N | C9 | 124.7° | 120.6° |
| C8 | N | C14 | 120.9° | 120.6° |
| N | C9 | C10 | 111.0° | 108.8° |
| C9 | N | C14 | 114.4° | 118.8° |
| N | C9 | H10 | 109.1° | 109.6° |
| N | C9 | H9 | 109.1° | 109.7° |
| C9 | C10 | C11 | 110.7° | 109.3° |
| C9 | C10 | H11 | 109.1° | 109.5° |
| C9 | C10 | H12 | 109.2° | 109.5° |
| C10 | C9 | H10 | 109.1° | 109.6° |
| C10 | C9 | H9 | 109.1° | 109.6° |
| C10 | C11 | C12 | 111.5° | 109.5° |
| C11 | C10 | H11 | 109.1° | 109.5° |
| C11 | C10 | H12 | 109.2° | 109.5° |
| C10 | C11 | H13 | 109.0° | 109.5° |
| C10 | C11 | H14 | 108.9° | 109.5° |
| C11 | C12 | C13 | 111.1° | 109.5° |
| C11 | C12 | C14 | 108.5° | 109.3° |
| C11 | C12 | H | 109.3° | 109.5° |
| C12 | C11 | H13 | 108.9° | 109.5° |
| C12 | C11 | H14 | 109.0° | 109.4° |
| C12 | C13 | N1 | 116.1° | 120.0° |
| C12 | C13 | O1 | 121.0° | 120.0° |
| C13 | C12 | C14 | 109.2° | 109.5° |
| C13 | C12 | H | 109.5° | 109.5° |
| N1 | C13 | O1 | 122.9° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C13 | N1 | H15 | 120.0° | 120.0° |
| C12 | C14 | N | 110.6° | 108.8° |
| C14 | C12 | H | 109.3° | 109.5° |
| C12 | C14 | H17 | 109.2° | 109.6° |
| C12 | C14 | H18 | 109.2° | 109.6° |
| N | C14 | H17 | 109.2° | 109.6° |
| N | C14 | H18 | 109.2° | 109.7° |
| H16 | N1 | H15 | 120.0° | 120.0° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H10 | C9 | H9 | 109.4° | 109.6° |
| H17 | C14 | H18 | 109.5° | 109.6° |
| H3 | C | H1 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 82.2° | 0.0° |
| C | S | C1 | C6 | 97.4° | 179.8° |
| S | C | H3 | H1 | 120.0° | 120.0° |
| S | C | H3 | H2 | 120.0° | 120.0° |
| S | C | H1 | H2 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 179.6° | 179.8° |
| S | C1 | C2 | C3 | 179.5° | 179.9° |
| S | C1 | C6 | C5 | 179.2° | 179.8° |
| S | C1 | C6 | C7 | 3.8° | 0.2° |
| C1 | S | C | H3 | 180.0° | 60.0° |
| C1 | S | C | H1 | 60.0° | 60.0° |
| C1 | S | C | H2 | 60.0° | 179.9° |
| S | C1 | C2 | H4 | 0.5° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.5° | 0.6° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C6 | C7 | 175.9° | 180.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.3° |
| C2 | C3 | C4 | C5 | 1.5° | 0.6° |
| C3 | C2 | C1 | C6 | 0.8° | 0.3° |
| C2 | C3 | C4 | H6 | 178.5° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | BR | 177.5° | 179.7° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C4 | C3 | C2 | H4 | 179.5° | 179.7° |
| C4 | C5 | BR | C6 | 178.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 176.9° | 180.0° |
| C5 | C4 | C3 | H5 | 178.6° | 180.0° |
| BR | C5 | C6 | C1 | 178.8° | 180.0° |
| BR | C5 | C6 | C7 | 1.7° | 0.0° |
| BR | C5 | C4 | H6 | 2.5° | 0.0° |
| C5 | C6 | C1 | C7 | 177.0° | 180.0° |
| C5 | C6 | C7 | C8 | 83.5° | 90.0° |
| C6 | C5 | C4 | H6 | 178.9° | 180.0° |
| C5 | C6 | C7 | H7 | 155.9° | 150.0° |
| C5 | C6 | C7 | H8 | 37.1° | 30.0° |
| C1 | C6 | C7 | C8 | 99.5° | 90.0° |
| C1 | C6 | C7 | H7 | 21.1° | 30.0° |
| C1 | C6 | C7 | H8 | 139.9° | 150.0° |
| C6 | C1 | C2 | H4 | 179.2° | 179.9° |
| C6 | C7 | C8 | H7 | 120.6° | 120.0° |
| C6 | C7 | C8 | H8 | 120.6° | 120.0° |
| C6 | C7 | C8 | O | 4.1° | 0.0° |
| C6 | C7 | C8 | N | 175.1° | 180.0° |
| C6 | C7 | H7 | H8 | 118.2° | 119.9° |
| C7 | C8 | O | N | 179.2° | 180.0° |
| C7 | C8 | N | C9 | 10.0° | 0.0° |
| C7 | C8 | N | C14 | 172.0° | 180.0° |
| C8 | C7 | H7 | H8 | 118.2° | 120.0° |
| O | C8 | N | C9 | 169.3° | 180.0° |
| O | C8 | N | C14 | 8.8° | 0.0° |
| O | C8 | C7 | H7 | 124.7° | 120.0° |
| O | C8 | C7 | H8 | 116.5° | 120.0° |
| C8 | N | C9 | C14 | 178.1° | 180.0° |
| C8 | N | C9 | C10 | 126.4° | 126.4° |
| C8 | N | C14 | C12 | 123.6° | 126.4° |
| N | C8 | C7 | H7 | 54.6° | 60.0° |
| N | C8 | C7 | H8 | 64.3° | 60.0° |
| C8 | N | C9 | H10 | 113.4° | 6.6° |
| C8 | N | C9 | H9 | 6.2° | 113.7° |
| C8 | N | C14 | H17 | 116.2° | 113.8° |
| C8 | N | C14 | H18 | 3.4° | 6.6° |
| N | C9 | C10 | H10 | 120.2° | 119.8° |
| N | C9 | C10 | H9 | 120.2° | 119.9° |
| N | C9 | C10 | C11 | 52.4° | 54.7° |
| C9 | N | C14 | C12 | 58.2° | 53.6° |
| N | C9 | C10 | H11 | 172.6° | 65.3° |
| N | C9 | C10 | H12 | 67.8° | 174.7° |
| N | C9 | H10 | H9 | 119.3° | 120.5° |
| C9 | N | C14 | H17 | 62.0° | 66.1° |
| C9 | N | C14 | H18 | 178.3° | 173.5° |
| C9 | C10 | C11 | H11 | 120.2° | 119.9° |
| C9 | C10 | C11 | H12 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 54.9° | 61.4° |
| C10 | C9 | N | C14 | 55.5° | 53.6° |
| C9 | C10 | H11 | H12 | 119.4° | 120.0° |
| C9 | C10 | C11 | H13 | 65.4° | 58.6° |
| C9 | C10 | C11 | H14 | 175.2° | 178.6° |
| C10 | C9 | H10 | H9 | 119.3° | 120.3° |
| C10 | C11 | C12 | H13 | 120.3° | 120.0° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 176.5° | 178.7° |
| C10 | C11 | C12 | C14 | 56.5° | 61.4° |
| C11 | C10 | H11 | H12 | 119.4° | 120.1° |
| C10 | C11 | C12 | H | 62.6° | 58.6° |
| C10 | C11 | H13 | H14 | 119.0° | 120.0° |
| C11 | C10 | C9 | H10 | 67.8° | 174.4° |
| C11 | C10 | C9 | H9 | 172.7° | 65.3° |
| C11 | C12 | C13 | C14 | 119.6° | 119.9° |
| C11 | C12 | C13 | H | 120.8° | 120.1° |
| C11 | C12 | C13 | N1 | 112.1° | 180.0° |
| C11 | C12 | C13 | O1 | 68.4° | 0.1° |
| C11 | C12 | C14 | H | 119.1° | 120.0° |
| C11 | C12 | C14 | N | 56.9° | 54.6° |
| C12 | C11 | C10 | H11 | 175.1° | 58.6° |
| C12 | C11 | C10 | H12 | 65.3° | 178.7° |
| C12 | C11 | H13 | H14 | 119.0° | 119.9° |
| C11 | C12 | C14 | H17 | 63.3° | 65.2° |
| C11 | C12 | C14 | H18 | 177.0° | 174.6° |
| C12 | C13 | N1 | O1 | 179.5° | 180.0° |
| C13 | C12 | C14 | H | 119.8° | 120.1° |
| C13 | C12 | C14 | N | 178.0° | 174.6° |
| C12 | C13 | N1 | H16 | 179.5° | 180.0° |
| C12 | C13 | N1 | H15 | 0.5° | 0.3° |
| C13 | C12 | C11 | H13 | 56.2° | 61.3° |
| C13 | C12 | C11 | H14 | 63.2° | 58.6° |
| C13 | C12 | C14 | H17 | 57.9° | 54.8° |
| C13 | C12 | C14 | H18 | 61.8° | 65.5° |
| N1 | C13 | C12 | C14 | 128.3° | 60.1° |
| C13 | N1 | H16 | H15 | 180.0° | 179.8° |
| N1 | C13 | C12 | H | 8.7° | 60.0° |
| O1 | C13 | C12 | C14 | 51.2° | 119.9° |
| O1 | C13 | N1 | H16 | 0.0° | 0.1° |
| O1 | C13 | N1 | H15 | 180.0° | 179.7° |
| O1 | C13 | C12 | H | 170.8° | 120.0° |
| C12 | C14 | N | H17 | 120.2° | 119.8° |
| C12 | C14 | N | H18 | 120.2° | 119.9° |
| C14 | C12 | C11 | H13 | 63.9° | 58.7° |
| C14 | C12 | C11 | H14 | 176.8° | 178.6° |
| C12 | C14 | H17 | H18 | 119.5° | 120.2° |
| N | C14 | C12 | H | 62.2° | 65.4° |
| C14 | N | C9 | H10 | 64.8° | 173.4° |
| C14 | N | C9 | H9 | 175.7° | 66.2° |
| N | C14 | H17 | H18 | 119.5° | 120.5° |
| H6 | C4 | C3 | H5 | 1.5° | 0.4° |
| H11 | C10 | C11 | H13 | 54.7° | 178.6° |
| H11 | C10 | C11 | H14 | 64.6° | 61.4° |
| H11 | C10 | C9 | H10 | 52.4° | 54.5° |
| H11 | C10 | C9 | H9 | 67.1° | 174.8° |
| H12 | C10 | C11 | H13 | 174.4° | 61.3° |
| H12 | C10 | C11 | H14 | 55.0° | 58.6° |
| H12 | C10 | C9 | H10 | 172.0° | 65.6° |
| H12 | C10 | C9 | H9 | 52.5° | 54.7° |
| H | C12 | C11 | H13 | 177.1° | 178.6° |
| H | C12 | C11 | H14 | 57.7° | 61.5° |
| H | C12 | C14 | H17 | 177.6° | 174.8° |
| H | C12 | C14 | H18 | 58.0° | 54.6° |
| H3 | C | H1 | H2 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 0.5° | 0.4° |
