A41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.78Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| S7 | N8 | sing | 1.66Å | 1.64Å | |
| S7 | O9 | doub | 1.42Å | 1.44Å | |
| S7 | O10 | doub | 1.42Å | 1.44Å | |
| N8 | C11 | sing | 1.39Å | 1.39Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C20 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.40Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.47Å | 1.49Å | |
| C17 | O18 | sing | 1.35Å | 1.20Å | |
| C17 | O19 | doub | 1.22Å | 1.35Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.2° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | S7 | 119.9° | 120.0° |
| C5 | C4 | S7 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C4 | S7 | N8 | 105.4° | 107.4° |
| C4 | S7 | O9 | 109.1° | 105.8° |
| C4 | S7 | O10 | 107.8° | 105.7° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| N8 | S7 | O9 | 107.4° | 105.8° |
| N8 | S7 | O10 | 108.0° | 105.8° |
| S7 | N8 | C11 | 125.2° | 120.0° |
| S7 | N8 | HN8 | 104.5° | 120.0° |
| O9 | S7 | O10 | 118.4° | 125.4° |
| C11 | N8 | HN8 | 104.5° | 120.0° |
| N8 | C11 | C12 | 119.7° | 120.2° |
| N8 | C11 | C16 | 121.8° | 120.1° |
| C12 | C11 | C16 | 118.6° | 119.7° |
| C11 | C12 | C13 | 121.1° | 120.1° |
| C11 | C12 | H12 | 119.4° | 119.9° |
| C11 | C16 | C15 | 119.1° | 119.5° |
| C11 | C16 | C17 | 124.2° | 120.2° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.4° |
| C12 | C13 | H13 | 119.7° | 119.8° |
| C14 | C13 | H13 | 119.6° | 119.8° |
| C13 | C14 | C15 | 118.8° | 120.4° |
| C13 | C14 | C20 | 120.6° | 119.8° |
| C15 | C14 | C20 | 120.5° | 119.8° |
| C14 | C15 | C16 | 121.7° | 119.9° |
| C14 | C15 | H15 | 119.2° | 120.1° |
| C14 | C20 | H201 | 109.4° | 109.5° |
| C14 | C20 | H202 | 109.5° | 109.5° |
| C14 | C20 | H203 | 109.5° | 109.5° |
| C16 | C15 | H15 | 119.1° | 120.0° |
| C15 | C16 | C17 | 116.7° | 120.2° |
| C16 | C17 | O18 | 120.3° | 120.0° |
| C16 | C17 | O19 | 117.6° | 120.0° |
| O18 | C17 | O19 | 120.9° | 120.0° |
| C17 | O18 | H18 | 109.5° | 120.0° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.4° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 179.8° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | S7 | 179.8° | 179.8° |
| H2 | C2 | C3 | C4 | 180.0° | 179.7° |
| H2 | C2 | C3 | H3 | 0.0° | 0.2° |
| C3 | C4 | C5 | S7 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | S7 | N8 | 96.4° | 90.3° |
| C3 | C4 | S7 | O9 | 18.6° | 157.1° |
| C3 | C4 | S7 | O10 | 148.4° | 22.3° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | S7 | 0.2° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | S7 | N8 | 83.4° | 90.0° |
| C5 | C4 | S7 | O9 | 161.5° | 22.6° |
| C5 | C4 | S7 | O10 | 31.7° | 157.4° |
| S7 | C4 | C5 | C6 | 179.8° | 180.0° |
| S7 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | S7 | N8 | O9 | 116.2° | 112.6° |
| C4 | S7 | N8 | O10 | 115.1° | 112.6° |
| C4 | S7 | O9 | O10 | 123.8° | 123.1° |
| C4 | S7 | N8 | C11 | 71.6° | 60.5° |
| C4 | S7 | N8 | HN8 | 48.4° | 119.5° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| N8 | S7 | O9 | O10 | 122.5° | 123.2° |
| S7 | N8 | C11 | HN8 | 120.0° | 180.0° |
| S7 | N8 | C11 | C12 | 75.4° | 35.7° |
| S7 | N8 | C11 | C16 | 104.7° | 144.3° |
| O9 | S7 | N8 | C11 | 44.6° | 173.1° |
| O9 | S7 | N8 | HN8 | 164.6° | 6.9° |
| O10 | S7 | N8 | C11 | 173.3° | 52.0° |
| O10 | S7 | N8 | HN8 | 66.7° | 128.0° |
| N8 | C11 | C12 | C16 | 180.0° | 180.0° |
| N8 | C11 | C12 | C13 | 179.8° | 180.0° |
| N8 | C11 | C12 | H12 | 0.2° | 0.1° |
| N8 | C11 | C16 | C15 | 179.8° | 179.7° |
| N8 | C11 | C16 | C17 | 0.0° | 0.0° |
| HN8 | N8 | C11 | C12 | 164.7° | 144.3° |
| HN8 | N8 | C11 | C16 | 15.3° | 35.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.2° |
| C12 | C11 | C16 | C17 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.1° |
| C16 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | C17 | 179.9° | 179.7° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C11 | C16 | C17 | O18 | 126.8° | 180.0° |
| C11 | C16 | C17 | O19 | 40.5° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C12 | C13 | C14 | C20 | 180.0° | 179.9° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C14 | C15 | C20 | 179.9° | 179.7° |
| C13 | C14 | C15 | C16 | 0.0° | 0.5° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C20 | H201 | 39.3° | 90.0° |
| C13 | C14 | C20 | H202 | 159.3° | 150.0° |
| C13 | C14 | C20 | H203 | 80.7° | 30.0° |
| H13 | C13 | C14 | C15 | 180.0° | 179.7° |
| H13 | C13 | C14 | C20 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 180.0° | 179.7° |
| C15 | C14 | C20 | H201 | 140.7° | 90.3° |
| C15 | C14 | C20 | H202 | 20.7° | 29.7° |
| C15 | C14 | C20 | H203 | 99.3° | 149.7° |
| C20 | C14 | C15 | C16 | 180.0° | 179.8° |
| C20 | C14 | C15 | H15 | 0.1° | 0.3° |
| C14 | C20 | H201 | H202 | 120.0° | 120.0° |
| C14 | C20 | H201 | H203 | 120.0° | 120.0° |
| C14 | C20 | H202 | H203 | 120.0° | 120.0° |
| C15 | C16 | C17 | O18 | 53.1° | 0.3° |
| C15 | C16 | C17 | O19 | 139.6° | 179.8° |
| H15 | C15 | C16 | C17 | 0.1° | 0.3° |
| C16 | C17 | O18 | O19 | 166.9° | 179.9° |
| C16 | C17 | O18 | H18 | 166.9° | 180.0° |
| O19 | C17 | O18 | H18 | 0.0° | 0.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
