A1JDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | S7 | sing | 1.76Å | 1.76Å | |
| S7 | O8 | doub | 1.42Å | 1.44Å | |
| S7 | O9 | doub | 1.42Å | 1.43Å | |
| S7 | C10 | sing | 1.76Å | 1.77Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O16 | sing | 1.36Å | 1.36Å | |
| O16 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | O24 | sing | 1.36Å | 1.37Å | |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C1 | C2 | O24 | 120.9° | 120.1° |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C3 | C2 | O24 | 119.0° | 120.1° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C4 | C3 | H3 | 119.9° | 120.1° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C4 | C5 | S7 | 119.5° | 120.0° |
| C5 | C4 | H4 | 120.3° | 119.9° |
| C6 | C5 | S7 | 119.5° | 119.9° |
| C5 | C6 | C1 | 119.4° | 120.0° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C5 | S7 | O8 | 107.4° | 106.4° |
| C5 | S7 | O9 | 108.0° | 106.4° |
| C5 | S7 | C10 | 107.4° | 107.2° |
| O8 | S7 | O9 | 118.9° | 123.2° |
| O8 | S7 | C10 | 107.8° | 106.4° |
| O9 | S7 | C10 | 106.8° | 106.4° |
| S7 | C10 | C11 | 119.6° | 120.0° |
| S7 | C10 | C15 | 119.3° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C11 | C10 | C15 | 121.0° | 120.1° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C12 | C11 | H11 | 120.3° | 119.9° |
| C11 | C12 | H12 | 120.1° | 120.1° |
| C12 | C13 | C14 | 120.6° | 119.9° |
| C12 | C13 | O16 | 120.5° | 120.1° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.8° | 119.9° |
| C14 | C13 | O16 | 118.9° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | C10 | 119.3° | 120.1° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | H15 | 120.4° | 120.0° |
| C13 | O16 | C17 | 117.1° | 117.0° |
| O16 | C17 | C18 | 106.2° | 109.5° |
| O16 | C17 | H17B | 110.3° | 109.5° |
| O16 | C17 | H17A | 110.3° | 109.5° |
| C17 | C18 | C19 | 121.0° | 120.0° |
| C17 | C18 | C23 | 120.3° | 120.0° |
| C18 | C17 | H17B | 110.3° | 109.5° |
| C18 | C17 | H17A | 110.3° | 109.4° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C19 | C18 | C23 | 118.7° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | C22 | 119.7° | 120.0° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.1° |
| C21 | C22 | C23 | 120.2° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | C18 | 120.7° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | H23 | 119.6° | 120.0° |
| C2 | O24 | H24 | 109.5° | 114.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| C10 | C15 | H15 | 120.3° | 120.0° |
| C18 | C23 | H23 | 119.7° | 120.0° |
| H17B | C17 | H17A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O24 | 177.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | O24 | H24 | 180.0° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | O24 | H24 | 3.0° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | S7 | 178.5° | 180.0° |
| C4 | C3 | C2 | O24 | 177.0° | 180.0° |
| C4 | C5 | C6 | S7 | 178.9° | 179.8° |
| C4 | C5 | S7 | O8 | 165.4° | 23.5° |
| C4 | C5 | S7 | O9 | 36.0° | 156.5° |
| C4 | C5 | S7 | C10 | 78.8° | 90.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.5° |
| C5 | C4 | C3 | H3 | 179.7° | 179.9° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C6 | C5 | S7 | O8 | 15.6° | 156.7° |
| C6 | C5 | S7 | O9 | 145.0° | 23.8° |
| C6 | C5 | S7 | C10 | 100.1° | 89.8° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C6 | C5 | C4 | H4 | 179.6° | 179.7° |
| C5 | S7 | O8 | O9 | 122.9° | 123.0° |
| C5 | S7 | O8 | C10 | 115.5° | 114.1° |
| C5 | S7 | O9 | C10 | 115.3° | 114.1° |
| C5 | S7 | C10 | C11 | 100.2° | 90.0° |
| S7 | C5 | C6 | C1 | 178.6° | 179.7° |
| C5 | S7 | C10 | C15 | 84.6° | 90.3° |
| S7 | C5 | C4 | H4 | 1.4° | 0.0° |
| S7 | C5 | C6 | H6 | 1.4° | 0.2° |
| O8 | S7 | O9 | C10 | 122.1° | 123.0° |
| O8 | S7 | C10 | C11 | 15.3° | 156.5° |
| O8 | S7 | C10 | C15 | 159.9° | 23.3° |
| O9 | S7 | C10 | C11 | 144.2° | 23.6° |
| O9 | S7 | C10 | C15 | 31.0° | 156.2° |
| S7 | C10 | C11 | C15 | 175.1° | 179.7° |
| S7 | C10 | C11 | C12 | 174.8° | 179.8° |
| S7 | C10 | C15 | C14 | 174.8° | 179.8° |
| S7 | C10 | C11 | H11 | 5.2° | 0.3° |
| S7 | C10 | C15 | H15 | 5.2° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C15 | H15 | 179.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | O16 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | O16 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | O16 | C17 | 0.2° | 180.0° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | O16 | C17 | 179.8° | 0.0° |
| C13 | C14 | C15 | C10 | 0.2° | 0.1° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C15 | C14 | C13 | O16 | 180.0° | 180.0° |
| C14 | C15 | C10 | H15 | 180.0° | 179.9° |
| C13 | O16 | C17 | C18 | 172.0° | 180.0° |
| O16 | C13 | C12 | H12 | 0.0° | 0.0° |
| O16 | C13 | C14 | H14 | 0.0° | 0.1° |
| C13 | O16 | C17 | H17B | 52.5° | 60.0° |
| C13 | O16 | C17 | H17A | 68.5° | 60.0° |
| O16 | C17 | C18 | H17B | 119.5° | 120.0° |
| O16 | C17 | C18 | H17A | 119.5° | 120.0° |
| O16 | C17 | C18 | C19 | 123.7° | 89.9° |
| O16 | C17 | C18 | C23 | 58.9° | 90.3° |
| O16 | C17 | H17B | H17A | 121.5° | 120.0° |
| C17 | C18 | C19 | C23 | 177.4° | 179.8° |
| C17 | C18 | C19 | C20 | 177.2° | 180.0° |
| C17 | C18 | C23 | C22 | 177.3° | 179.8° |
| C18 | C17 | H17B | H17A | 121.5° | 120.0° |
| C17 | C18 | C19 | H19 | 2.8° | 0.0° |
| C17 | C18 | C23 | H23 | 2.7° | 0.2° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.5° |
| C19 | C18 | C17 | H17B | 116.8° | 150.0° |
| C19 | C18 | C17 | H17A | 4.3° | 30.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.9° |
| C19 | C18 | C23 | H23 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C20 | C19 | C18 | C23 | 0.2° | 0.2° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.2° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C21 | C22 | C23 | C18 | 0.0° | 0.4° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C23 | C18 | H23 | 180.0° | 179.5° |
| C23 | C22 | C21 | H21 | 180.0° | 179.8° |
| O24 | C2 | C1 | C6 | 176.9° | 179.8° |
| O24 | C2 | C1 | H1 | 3.1° | 0.1° |
| O24 | C2 | C3 | H3 | 3.1° | 0.1° |
| C15 | C10 | C11 | H11 | 179.7° | 179.9° |
| C10 | C15 | C14 | H14 | 179.8° | 180.0° |
| C23 | C18 | C17 | H17B | 60.6° | 29.7° |
| C23 | C18 | C17 | H17A | 178.4° | 149.7° |
| C23 | C18 | C19 | H19 | 179.9° | 179.8° |
| C18 | C23 | C22 | H22 | 180.0° | 179.7° |
| H1 | C1 | C6 | H6 | 0.2° | 0.2° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
| H14 | C14 | C15 | H15 | 0.2° | 0.1° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.1° |
| H22 | C22 | C23 | H23 | 0.0° | 0.2° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
