A1B40
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 | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | 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 | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | C12 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.54Å | 1.53Å | |
| N | C14 | sing | 1.47Å | 1.46Å | |
| 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 | H | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | 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 | 103.1° | 103.0° |
| S | C | H2 | 109.5° | 109.4° |
| S | C | H1 | 109.5° | 109.5° |
| S | C | H3 | 109.4° | 109.5° |
| S | C1 | C2 | 122.5° | 120.1° |
| S | C1 | C6 | 117.0° | 120.0° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 120.5° | 119.8° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | H4 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C3 | C4 | H6 | 119.9° | 119.9° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C5 | C4 | H6 | 119.9° | 119.9° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 118.3° | 119.9° |
| C5 | C6 | C7 | 119.4° | 120.0° |
| C6 | C5 | H7 | 119.5° | 119.9° |
| C1 | C6 | C7 | 122.1° | 120.1° |
| C6 | C7 | C8 | 110.3° | 109.5° |
| C6 | C7 | H8 | 109.2° | 109.5° |
| C6 | C7 | H9 | 109.3° | 109.4° |
| C7 | C8 | O | 120.7° | 120.0° |
| C7 | C8 | N | 117.0° | 120.0° |
| C8 | C7 | H8 | 109.3° | 109.5° |
| C8 | C7 | H9 | 109.3° | 109.5° |
| O | C8 | N | 122.3° | 119.9° |
| C8 | N | C9 | 127.4° | 127.8° |
| C8 | N | C14 | 119.1° | 127.4° |
| N | C9 | C10 | 104.6° | 104.6° |
| C9 | N | C14 | 113.5° | 104.8° |
| N | C9 | H10 | 110.7° | 110.5° |
| N | C9 | H11 | 110.7° | 110.5° |
| C9 | C10 | C11 | 115.9° | 118.1° |
| C9 | C10 | C12 | 107.9° | 105.0° |
| C9 | C10 | H | 119.3° | 118.2° |
| C10 | C9 | H10 | 110.7° | 110.4° |
| C10 | C9 | H11 | 110.7° | 110.4° |
| C10 | C11 | C12 | 60.4° | 60.5° |
| C11 | C10 | C12 | 59.9° | 59.7° |
| C11 | C10 | H | 119.7° | 119.5° |
| C10 | C11 | H12 | 119.9° | 117.4° |
| C10 | C11 | H13 | 119.9° | 117.4° |
| C11 | C12 | C10 | 59.6° | 59.8° |
| C11 | C12 | C13 | 119.6° | 119.6° |
| C11 | C12 | C14 | 115.0° | 118.9° |
| C12 | C11 | H12 | 119.9° | 117.5° |
| C12 | C11 | H13 | 120.0° | 117.4° |
| C10 | C12 | C13 | 127.7° | 121.8° |
| C10 | C12 | C14 | 107.7° | 104.9° |
| C12 | C10 | H | 119.4° | 121.8° |
| C12 | C13 | N1 | 117.9° | 120.0° |
| C12 | C13 | O1 | 119.9° | 120.0° |
| C13 | C12 | C14 | 115.6° | 117.6° |
| N1 | C13 | O1 | 122.2° | 120.0° |
| C13 | N1 | H15 | 120.0° | 120.0° |
| C13 | N1 | H14 | 120.0° | 120.0° |
| C12 | C14 | N | 104.9° | 105.1° |
| C12 | C14 | H16 | 110.6° | 110.4° |
| C12 | C14 | H17 | 110.6° | 110.4° |
| N | C14 | H16 | 110.6° | 109.1° |
| N | C14 | H17 | 110.6° | 111.4° |
| H15 | N1 | H14 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 115.5° |
| H10 | C9 | H11 | 109.5° | 110.3° |
| H16 | C14 | H17 | 109.5° | 110.3° |
| 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 | 15.3° | 0.0° |
| C | S | C1 | C6 | 167.4° | 179.8° |
| S | C | H2 | H1 | 120.0° | 119.9° |
| S | C | H2 | H3 | 120.0° | 120.0° |
| S | C | H1 | H3 | 119.9° | 120.0° |
| S | C1 | C2 | C6 | 177.3° | 179.8° |
| S | C1 | C2 | C3 | 175.6° | 180.0° |
| S | C1 | C6 | C5 | 173.8° | 179.7° |
| S | C1 | C6 | C7 | 11.7° | 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 | 4.4° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | C6 | C5 | 3.6° | 0.0° |
| C2 | C1 | C6 | C7 | 170.9° | 180.0° |
| C1 | C2 | C3 | H5 | 179.3° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C3 | C2 | C1 | C6 | 1.7° | 0.2° |
| C2 | C3 | C4 | H6 | 178.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | H7 | 179.1° | 179.8° |
| C4 | C3 | C2 | H4 | 179.3° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 3.3° | 0.0° |
| C4 | C5 | C6 | C7 | 171.4° | 180.0° |
| C5 | C4 | C3 | H5 | 178.9° | 180.0° |
| C5 | C6 | C1 | C7 | 174.5° | 180.0° |
| C5 | C6 | C7 | C8 | 95.1° | 95.0° |
| C6 | C5 | C4 | H6 | 179.1° | 180.0° |
| C5 | C6 | C7 | H8 | 25.1° | 25.0° |
| C5 | C6 | C7 | H9 | 144.8° | 145.0° |
| C1 | C6 | C7 | C8 | 90.5° | 85.0° |
| C1 | C6 | C5 | H7 | 176.8° | 180.0° |
| C1 | C6 | C7 | H8 | 149.4° | 155.0° |
| C1 | C6 | C7 | H9 | 29.7° | 34.9° |
| C6 | C1 | C2 | H4 | 178.3° | 180.0° |
| C6 | C7 | C8 | H8 | 120.1° | 120.1° |
| C6 | C7 | C8 | H9 | 120.1° | 119.9° |
| C6 | C7 | C8 | O | 43.1° | 0.0° |
| C6 | C7 | C8 | N | 134.9° | 180.0° |
| C7 | C6 | C5 | H7 | 8.6° | 0.0° |
| C6 | C7 | H8 | H9 | 119.6° | 120.0° |
| C7 | C8 | O | N | 177.9° | 180.0° |
| C7 | C8 | N | C9 | 4.1° | 0.0° |
| C7 | C8 | N | C14 | 177.8° | 179.2° |
| C8 | C7 | H8 | H9 | 119.6° | 120.0° |
| O | C8 | N | C9 | 173.9° | 179.9° |
| O | C8 | N | C14 | 4.2° | 0.8° |
| O | C8 | C7 | H8 | 77.0° | 120.1° |
| O | C8 | C7 | H9 | 163.3° | 119.9° |
| C8 | N | C9 | C14 | 178.2° | 179.3° |
| C8 | N | C9 | C10 | 169.8° | 140.4° |
| C8 | N | C14 | C12 | 170.2° | 140.9° |
| N | C8 | C7 | H8 | 105.0° | 60.0° |
| N | C8 | C7 | H9 | 14.8° | 60.0° |
| C8 | N | C9 | H10 | 50.6° | 21.6° |
| C8 | N | C9 | H11 | 71.0° | 100.8° |
| C8 | N | C14 | H16 | 51.0° | 100.7° |
| C8 | N | C14 | H17 | 70.5° | 21.4° |
| N | C9 | C10 | H10 | 119.2° | 118.9° |
| N | C9 | C10 | H11 | 119.2° | 118.9° |
| N | C9 | C10 | C11 | 57.2° | 87.2° |
| N | C9 | C10 | C12 | 7.5° | 23.9° |
| C9 | N | C14 | C12 | 11.4° | 38.4° |
| N | C9 | C10 | H | 148.1° | 115.8° |
| N | C9 | H10 | H11 | 122.2° | 122.5° |
| C9 | N | C14 | H16 | 130.7° | 80.0° |
| C9 | N | C14 | H17 | 107.9° | 157.9° |
| C9 | C10 | C11 | C12 | 96.5° | 91.5° |
| C9 | C10 | C11 | H | 154.6° | 156.7° |
| C9 | C10 | C12 | H | 140.6° | 137.8° |
| C9 | C10 | C12 | C13 | 144.2° | 137.8° |
| C9 | C10 | C12 | C14 | 1.0° | 0.9° |
| C10 | C9 | N | C14 | 12.0° | 38.8° |
| C9 | C10 | C11 | H12 | 13.1° | 16.2° |
| C9 | C10 | C11 | H13 | 153.8° | 160.8° |
| C10 | C9 | H10 | H11 | 122.2° | 122.2° |
| C10 | C11 | C12 | H12 | 109.6° | 107.6° |
| C10 | C11 | C12 | H13 | 109.6° | 107.6° |
| C11 | C10 | C12 | H | 109.3° | 108.0° |
| C11 | C10 | C12 | C13 | 105.7° | 108.1° |
| C10 | C11 | C12 | C14 | 96.7° | 91.1° |
| C10 | C11 | H12 | H13 | 144.5° | 145.3° |
| C11 | C10 | C9 | H10 | 62.0° | 154.0° |
| C11 | C10 | C9 | H11 | 176.4° | 31.8° |
| C11 | C12 | C13 | C14 | 144.4° | 157.4° |
| C11 | C12 | C13 | N1 | 103.0° | 109.3° |
| C11 | C12 | C13 | O1 | 80.5° | 70.7° |
| C11 | C12 | C14 | N | 58.2° | 85.9° |
| C12 | C11 | H12 | H13 | 144.5° | 145.4° |
| C11 | C12 | C14 | H16 | 61.1° | 31.6° |
| C11 | C12 | C14 | H17 | 177.4° | 153.8° |
| C10 | C12 | C13 | C14 | 142.9° | 131.8° |
| C10 | C12 | C13 | N1 | 30.2° | 180.0° |
| C10 | C12 | C13 | O1 | 153.3° | 0.0° |
| C10 | C12 | C14 | N | 5.9° | 22.6° |
| C12 | C10 | C9 | H10 | 126.7° | 142.7° |
| C12 | C10 | C9 | H11 | 111.8° | 95.1° |
| C10 | C12 | C14 | H16 | 125.2° | 95.0° |
| C10 | C12 | C14 | H17 | 113.3° | 142.8° |
| C12 | C13 | N1 | O1 | 176.4° | 180.0° |
| C13 | C12 | C14 | N | 155.8° | 116.5° |
| C12 | C13 | N1 | H15 | 176.4° | 179.9° |
| C12 | C13 | N1 | H14 | 3.6° | 0.2° |
| C13 | C12 | C10 | H | 3.6° | 0.0° |
| C13 | C12 | C11 | H12 | 131.6° | 140.6° |
| C13 | C12 | C11 | H13 | 9.2° | 4.2° |
| C13 | C12 | C14 | H16 | 84.9° | 125.9° |
| C13 | C12 | C14 | H17 | 36.6° | 3.7° |
| N1 | C13 | C12 | C14 | 112.6° | 48.1° |
| C13 | N1 | H15 | H14 | 180.0° | 179.8° |
| O1 | C13 | C12 | C14 | 63.8° | 131.9° |
| O1 | C13 | N1 | H15 | 0.0° | 0.1° |
| O1 | C13 | N1 | H14 | 180.0° | 179.7° |
| C12 | C14 | N | H16 | 119.3° | 118.4° |
| C12 | C14 | N | H17 | 119.3° | 119.5° |
| C14 | C12 | C10 | H | 141.5° | 136.9° |
| C14 | C12 | C11 | H12 | 12.9° | 16.5° |
| C14 | C12 | C11 | H13 | 153.8° | 161.3° |
| C12 | C14 | H16 | H17 | 122.1° | 122.3° |
| C14 | N | C9 | H10 | 131.2° | 157.7° |
| C14 | N | C9 | H11 | 107.2° | 79.9° |
| N | C14 | H16 | H17 | 122.1° | 122.7° |
| H6 | C4 | C5 | H7 | 0.9° | 0.0° |
| H6 | C4 | C3 | H5 | 1.1° | 0.3° |
| H | C10 | C11 | H12 | 141.5° | 140.5° |
| H | C10 | C11 | H13 | 0.8° | 4.1° |
| H | C10 | C9 | H10 | 92.7° | 3.1° |
| H | C10 | C9 | H11 | 28.9° | 125.3° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.7° | 0.3° |
