A1B26
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.86Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | 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 | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O | doub | 1.21Å | 1.19Å | |
| N | C8 | sing | 1.35Å | 1.36Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C12 | N | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| N2 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 104.1° | 103.0° |
| S | C | H3 | 109.5° | 109.4° |
| S | C | H2 | 109.4° | 109.5° |
| S | C | H4 | 109.4° | 109.5° |
| S | C1 | C2 | 120.7° | 120.1° |
| S | C1 | C6 | 118.6° | 120.1° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C6 | 120.6° | 119.8° |
| C1 | C2 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H6 | 119.9° | 120.0° |
| C3 | C2 | H5 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C3 | C4 | H7 | 119.8° | 119.9° |
| C4 | C3 | H6 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H7 | 119.8° | 119.9° |
| C4 | C5 | H8 | 119.4° | 120.0° |
| C5 | C6 | C1 | 117.8° | 119.9° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C6 | C5 | H8 | 119.4° | 119.9° |
| C1 | C6 | C7 | 122.4° | 120.1° |
| C6 | C7 | C8 | 111.2° | 109.5° |
| C6 | C7 | H9 | 109.0° | 109.5° |
| C6 | C7 | H10 | 109.0° | 109.5° |
| C7 | C8 | O | 116.8° | 119.9° |
| C7 | C8 | N | 125.2° | 120.0° |
| C8 | C7 | H9 | 109.0° | 109.4° |
| C8 | C7 | H10 | 109.0° | 109.5° |
| O | C8 | N | 117.9° | 120.0° |
| C8 | N | C9 | 135.5° | 125.6° |
| C8 | N | C12 | 112.5° | 125.7° |
| N | C9 | C10 | 105.1° | 104.9° |
| C9 | N | C12 | 111.9° | 108.7° |
| N | C9 | H11 | 110.6° | 110.4° |
| N | C9 | H12 | 110.6° | 110.3° |
| C9 | C10 | C11 | 107.0° | 101.6° |
| C9 | C10 | H13 | 110.1° | 111.0° |
| C9 | C10 | H14 | 110.1° | 111.1° |
| C10 | C9 | H11 | 110.5° | 110.4° |
| C10 | C9 | H12 | 110.6° | 110.3° |
| C10 | C11 | C12 | 104.7° | 103.0° |
| C11 | C10 | H13 | 110.1° | 111.0° |
| C11 | C10 | H14 | 110.1° | 111.0° |
| C10 | C11 | H15 | 110.6° | 110.7° |
| C10 | C11 | H16 | 110.6° | 110.7° |
| C11 | C12 | N | 103.4° | 107.2° |
| C11 | C12 | C13 | 108.6° | 109.9° |
| C11 | C12 | H | 108.7° | 110.0° |
| C12 | C11 | H15 | 110.6° | 110.7° |
| C12 | C11 | H16 | 110.6° | 110.7° |
| N | C12 | C13 | 116.9° | 109.9° |
| N | C12 | H | 109.8° | 109.8° |
| C12 | C13 | C14 | 128.7° | 126.6° |
| C12 | C13 | N2 | 125.6° | 126.6° |
| C13 | C12 | H | 109.1° | 109.9° |
| C13 | C14 | N1 | 109.7° | 108.0° |
| C14 | C13 | N2 | 105.5° | 106.8° |
| C13 | C14 | H17 | 125.1° | 126.0° |
| C14 | N1 | C15 | 105.7° | 109.2° |
| N1 | C14 | H17 | 125.2° | 126.0° |
| N1 | C15 | N2 | 111.1° | 108.7° |
| N1 | C15 | H18 | 124.4° | 125.6° |
| C15 | N2 | C13 | 107.9° | 107.3° |
| N2 | C15 | H18 | 124.4° | 125.7° |
| C15 | N2 | H1 | 126.0° | 126.4° |
| C13 | N2 | H1 | 126.0° | 126.3° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 110.9° |
| H3 | C | H2 | 109.5° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 110.7° |
| H11 | C9 | H12 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | C2 | 3.2° | 0.0° |
| C | S | C1 | C6 | 173.8° | 179.2° |
| S | C | H3 | H2 | 120.0° | 119.9° |
| S | C | H3 | H4 | 120.0° | 120.0° |
| S | C | H2 | H4 | 120.0° | 120.0° |
| S | C1 | C2 | C6 | 177.0° | 179.2° |
| S | C1 | C2 | C3 | 175.7° | 180.0° |
| S | C1 | C6 | C5 | 172.6° | 179.7° |
| S | C1 | C6 | C7 | 14.3° | 0.2° |
| S | C1 | C2 | H5 | 4.3° | 0.5° |
| C1 | S | C | H3 | 180.0° | 60.1° |
| C1 | S | C | H2 | 60.0° | 180.0° |
| C1 | S | C | H4 | 60.0° | 60.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 2.7° | 0.5° |
| C2 | C1 | C6 | C5 | 4.5° | 0.5° |
| C2 | C1 | C6 | C7 | 168.6° | 179.4° |
| C1 | C2 | C3 | H6 | 177.3° | 179.4° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.4° | 0.1° |
| C3 | C2 | C1 | C6 | 1.3° | 0.8° |
| C2 | C3 | C4 | H7 | 176.6° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | H8 | 179.9° | 179.7° |
| C4 | C3 | C2 | H5 | 177.3° | 180.0° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 3.8° | 0.1° |
| C4 | C5 | C6 | C7 | 169.5° | 180.0° |
| C5 | C4 | C3 | H6 | 176.6° | 180.0° |
| C5 | C6 | C1 | C7 | 173.1° | 179.9° |
| C5 | C6 | C7 | C8 | 119.3° | 95.0° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C5 | C6 | C7 | H9 | 1.0° | 25.0° |
| C5 | C6 | C7 | H10 | 120.5° | 144.9° |
| C1 | C6 | C7 | C8 | 67.7° | 85.1° |
| C1 | C6 | C5 | H8 | 176.2° | 180.0° |
| C1 | C6 | C7 | H9 | 172.0° | 155.0° |
| C1 | C6 | C7 | H10 | 52.5° | 35.0° |
| C6 | C1 | C2 | H5 | 178.7° | 179.7° |
| C6 | C7 | C8 | H9 | 120.3° | 120.0° |
| C6 | C7 | C8 | H10 | 120.2° | 120.0° |
| C6 | C7 | C8 | O | 20.1° | 0.0° |
| C6 | C7 | C8 | N | 157.1° | 180.0° |
| C7 | C6 | C5 | H8 | 10.5° | 0.1° |
| C6 | C7 | H9 | H10 | 119.2° | 120.0° |
| C7 | C8 | O | N | 177.5° | 180.0° |
| C7 | C8 | N | C9 | 6.6° | 0.1° |
| C7 | C8 | N | C12 | 178.2° | 180.0° |
| C8 | C7 | H9 | H10 | 119.2° | 120.0° |
| O | C8 | N | C9 | 176.2° | 180.0° |
| O | C8 | N | C12 | 0.9° | 0.1° |
| O | C8 | C7 | H9 | 100.1° | 120.0° |
| O | C8 | C7 | H10 | 140.4° | 120.0° |
| C8 | N | C9 | C12 | 175.3° | 179.9° |
| C8 | N | C9 | C10 | 171.5° | 156.0° |
| C8 | N | C12 | C11 | 157.5° | 179.0° |
| C8 | N | C12 | C13 | 83.3° | 61.6° |
| N | C8 | C7 | H9 | 82.6° | 60.0° |
| N | C8 | C7 | H10 | 36.9° | 60.0° |
| C8 | N | C12 | H | 41.6° | 59.5° |
| C8 | N | C9 | H11 | 69.2° | 37.1° |
| C8 | N | C9 | H12 | 52.2° | 85.2° |
| N | C9 | C10 | H11 | 119.3° | 118.9° |
| N | C9 | C10 | H12 | 119.3° | 118.8° |
| N | C9 | C10 | C11 | 5.5° | 37.0° |
| C9 | N | C12 | C11 | 26.0° | 1.1° |
| C9 | N | C12 | C13 | 93.1° | 118.4° |
| N | C9 | C10 | H13 | 114.2° | 81.1° |
| N | C9 | C10 | H14 | 125.1° | 155.1° |
| C9 | N | C12 | H | 141.9° | 120.6° |
| N | C9 | H11 | H12 | 122.0° | 122.3° |
| C9 | C10 | C11 | H13 | 119.6° | 118.0° |
| C9 | C10 | C11 | H14 | 119.6° | 118.2° |
| C9 | C10 | C11 | C12 | 20.7° | 35.5° |
| C10 | C9 | N | C12 | 13.2° | 24.1° |
| C9 | C10 | H13 | H14 | 121.1° | 123.9° |
| C9 | C10 | C11 | H15 | 139.9° | 82.9° |
| C9 | C10 | C11 | H16 | 98.5° | 153.9° |
| C10 | C9 | H11 | H12 | 122.0° | 122.3° |
| C10 | C11 | C12 | H15 | 119.2° | 118.4° |
| C10 | C11 | C12 | H16 | 119.2° | 118.4° |
| C10 | C11 | C12 | N | 27.8° | 22.2° |
| C10 | C11 | C12 | C13 | 96.9° | 141.6° |
| C11 | C10 | H13 | H14 | 121.2° | 123.9° |
| C10 | C11 | C12 | H | 144.4° | 97.2° |
| C10 | C11 | H15 | H16 | 122.2° | 123.2° |
| C11 | C10 | C9 | H11 | 124.8° | 155.9° |
| C11 | C10 | C9 | H12 | 113.8° | 81.8° |
| C11 | C12 | N | C13 | 119.2° | 119.4° |
| C11 | C12 | N | H | 115.9° | 119.5° |
| C11 | C12 | C13 | H | 118.4° | 121.2° |
| C11 | C12 | C13 | C14 | 80.4° | 82.8° |
| C11 | C12 | C13 | N2 | 94.4° | 97.2° |
| C12 | C11 | C10 | H13 | 98.9° | 82.6° |
| C12 | C11 | C10 | H14 | 140.3° | 153.6° |
| C12 | C11 | H15 | H16 | 122.2° | 123.2° |
| N | C12 | C13 | H | 125.3° | 121.0° |
| N | C12 | C13 | C14 | 163.3° | 35.0° |
| N | C12 | C13 | N2 | 21.9° | 145.0° |
| N | C12 | C11 | H15 | 147.0° | 96.2° |
| N | C12 | C11 | H16 | 91.4° | 140.6° |
| C12 | N | C9 | H11 | 106.1° | 143.0° |
| C12 | N | C9 | H12 | 132.5° | 94.7° |
| C12 | C13 | C14 | N2 | 175.6° | 179.9° |
| C12 | C13 | C14 | N1 | 175.6° | 180.0° |
| C12 | C13 | N2 | C15 | 175.1° | 179.9° |
| C13 | C12 | C11 | H15 | 22.3° | 23.2° |
| C13 | C12 | C11 | H16 | 143.8° | 100.0° |
| C12 | C13 | N2 | H1 | 4.9° | 0.0° |
| C12 | C13 | C14 | H17 | 4.4° | 0.1° |
| C13 | C14 | N1 | H17 | 180.0° | 179.9° |
| C13 | C14 | N1 | C15 | 0.7° | 0.0° |
| C14 | C13 | N2 | C15 | 0.7° | 0.0° |
| C14 | C13 | C12 | H | 38.0° | 156.0° |
| C14 | C13 | N2 | H1 | 179.3° | 180.0° |
| C14 | N1 | C15 | N2 | 1.2° | 0.0° |
| N1 | C14 | C13 | N2 | 0.0° | 0.0° |
| C14 | N1 | C15 | H18 | 178.8° | 180.0° |
| N1 | C15 | N2 | H18 | 180.0° | 180.0° |
| N1 | C15 | N2 | C13 | 1.2° | 0.0° |
| N1 | C15 | N2 | H1 | 178.8° | 180.0° |
| C15 | N1 | C14 | H17 | 179.3° | 179.9° |
| C15 | N2 | C13 | H1 | 180.0° | 180.0° |
| C13 | N2 | C15 | H18 | 178.8° | 180.0° |
| N2 | C13 | C12 | H | 147.2° | 24.1° |
| N2 | C13 | C14 | H17 | 180.0° | 179.9° |
| H7 | C4 | C5 | H8 | 0.1° | 0.1° |
| H7 | C4 | C3 | H6 | 3.4° | 0.3° |
| H13 | C10 | C11 | H15 | 20.3° | 159.0° |
| H13 | C10 | C11 | H16 | 141.9° | 35.8° |
| H13 | C10 | C9 | H11 | 5.1° | 37.8° |
| H13 | C10 | C9 | H12 | 126.5° | 160.1° |
| H14 | C10 | C11 | H15 | 100.4° | 35.2° |
| H14 | C10 | C11 | H16 | 21.1° | 88.0° |
| H14 | C10 | C9 | H11 | 115.6° | 86.0° |
| H14 | C10 | C9 | H12 | 5.8° | 36.3° |
| H18 | C15 | N2 | H1 | 1.2° | 0.0° |
| H6 | C3 | C2 | H5 | 2.7° | 0.0° |
| H3 | C | H2 | H4 | 120.0° | 120.1° |
| H | C12 | C11 | H15 | 96.3° | 144.4° |
| H | C12 | C11 | H16 | 25.2° | 21.1° |
