AQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C8 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | CL1 | sing | 1.74Å | 1.73Å | |
| C12 | N | sing | 1.47Å | 1.46Å | |
| N | C13 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C15 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C21 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| N | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C5 | C4 | C3 | 120.1° | 120.3° |
| C5 | C4 | H5 | 120.0° | 119.9° |
| C4 | C5 | H6 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.6° | 119.8° |
| C6 | C5 | H6 | 119.9° | 119.9° |
| C5 | C6 | H7 | 119.7° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C4 | C3 | H4 | 119.6° | 120.0° |
| C3 | C4 | H5 | 120.0° | 119.9° |
| C6 | C7 | C2 | 119.1° | 119.8° |
| C6 | C7 | C8 | 118.6° | 120.1° |
| C7 | C6 | H7 | 119.7° | 120.1° |
| C10 | C9 | C8 | 120.8° | 119.9° |
| C9 | C10 | C11 | 121.2° | 120.2° |
| C10 | C9 | H8 | 119.7° | 120.1° |
| C9 | C10 | H9 | 119.4° | 119.9° |
| C9 | C8 | C7 | 119.4° | 120.1° |
| C9 | C8 | C23 | 117.5° | 119.8° |
| C8 | C9 | H8 | 119.6° | 120.0° |
| C3 | C2 | C7 | 119.2° | 119.8° |
| C3 | C2 | C1 | 120.2° | 120.1° |
| C2 | C3 | H4 | 119.6° | 119.9° |
| C2 | C7 | C8 | 122.3° | 120.1° |
| C7 | C2 | C1 | 120.6° | 120.1° |
| C7 | C8 | C23 | 123.1° | 120.1° |
| C10 | C11 | C12 | 121.3° | 119.9° |
| C10 | C11 | C22 | 118.2° | 120.2° |
| C11 | C10 | H9 | 119.4° | 119.9° |
| C2 | C1 | C | 113.7° | 109.4° |
| C2 | C1 | H1 | 108.4° | 109.5° |
| C2 | C1 | H2 | 108.4° | 109.5° |
| C8 | C23 | C22 | 121.8° | 119.9° |
| C8 | C23 | CL1 | 119.9° | 120.1° |
| C | C1 | H1 | 108.4° | 109.5° |
| C | C1 | H2 | 108.4° | 109.4° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.4° |
| C1 | C | H22 | 109.5° | 109.4° |
| C12 | C11 | C22 | 120.5° | 119.9° |
| C11 | C12 | N | 112.2° | 109.5° |
| C11 | C12 | H10 | 108.8° | 109.5° |
| C11 | C12 | H11 | 108.8° | 109.5° |
| C11 | C22 | C23 | 120.5° | 120.1° |
| C11 | C22 | H19 | 119.7° | 119.9° |
| C22 | C23 | CL1 | 118.3° | 120.1° |
| C23 | C22 | H19 | 119.7° | 119.9° |
| C12 | N | C13 | 113.5° | 111.0° |
| N | C12 | H10 | 108.8° | 109.5° |
| N | C12 | H11 | 108.8° | 109.5° |
| C12 | N | H23 | 108.4° | 111.0° |
| N | C13 | C14 | 112.0° | 109.5° |
| N | C13 | H12 | 108.9° | 109.5° |
| N | C13 | H13 | 108.8° | 109.4° |
| C13 | N | H23 | 108.5° | 111.0° |
| C13 | C14 | C15 | 113.2° | 109.5° |
| C14 | C13 | H12 | 108.8° | 109.4° |
| C14 | C13 | H13 | 108.9° | 109.5° |
| C13 | C14 | H14 | 108.6° | 109.4° |
| C13 | C14 | H15 | 108.5° | 109.4° |
| C14 | C15 | N1 | 122.5° | 124.9° |
| C14 | C15 | N2 | 124.4° | 124.9° |
| C15 | C14 | H14 | 108.5° | 109.5° |
| C15 | C14 | H15 | 108.5° | 109.5° |
| N1 | C15 | N2 | 112.9° | 110.1° |
| C15 | N1 | C16 | 107.1° | 107.3° |
| C15 | N1 | H3 | 126.5° | 126.4° |
| C15 | N2 | C21 | 105.0° | 109.6° |
| N1 | C16 | C21 | 105.6° | 106.0° |
| N1 | C16 | C17 | 132.8° | 134.1° |
| C16 | N1 | H3 | 126.4° | 126.3° |
| N2 | C21 | C16 | 109.5° | 107.0° |
| N2 | C21 | C20 | 130.9° | 133.5° |
| C21 | C16 | C17 | 121.6° | 120.0° |
| C16 | C21 | C20 | 119.6° | 119.5° |
| C16 | C17 | C18 | 118.7° | 119.9° |
| C16 | C17 | H16 | 120.7° | 120.1° |
| C21 | C20 | C19 | 118.4° | 119.7° |
| C21 | C20 | H18 | 120.8° | 120.1° |
| C17 | C18 | C19 | 119.6° | 120.5° |
| C18 | C17 | H16 | 120.7° | 120.1° |
| C17 | C18 | H17 | 120.2° | 119.8° |
| C20 | C19 | C18 | 122.1° | 120.5° |
| C20 | C19 | CL | 118.8° | 119.7° |
| C19 | C20 | H18 | 120.8° | 120.2° |
| C18 | C19 | CL | 119.1° | 119.7° |
| C19 | C18 | H17 | 120.2° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H20 | C | H21 | 109.5° | 109.5° |
| H20 | C | H22 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H7 | 179.9° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C5 | C6 | C7 | C2 | 0.9° | 0.5° |
| C5 | C6 | C7 | C8 | 177.0° | 180.0° |
| C6 | C5 | C4 | H5 | 179.6° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.6° | 0.3° |
| C4 | C3 | C2 | C1 | 178.2° | 180.0° |
| C3 | C4 | C5 | H6 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 86.9° | 65.3° |
| C6 | C7 | C2 | C3 | 1.1° | 0.5° |
| C6 | C7 | C2 | C8 | 177.9° | 179.5° |
| C6 | C7 | C2 | C1 | 177.7° | 179.8° |
| C6 | C7 | C8 | C23 | 94.5° | 115.0° |
| C7 | C6 | C5 | H6 | 179.8° | 179.8° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 178.1° | 179.9° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C23 | 0.6° | 0.2° |
| C9 | C10 | C11 | C12 | 179.6° | 180.0° |
| C9 | C10 | C11 | C22 | 0.4° | 0.0° |
| C9 | C8 | C7 | C2 | 95.2° | 115.2° |
| C9 | C8 | C7 | C23 | 178.6° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C9 | C8 | C23 | C22 | 0.8° | 0.5° |
| C9 | C8 | C23 | CL1 | 178.5° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C3 | C2 | C7 | C1 | 178.8° | 179.8° |
| C3 | C2 | C7 | C8 | 176.7° | 180.0° |
| C3 | C2 | C1 | C | 59.4° | 95.1° |
| C3 | C2 | C1 | H1 | 180.0° | 24.9° |
| C3 | C2 | C1 | H2 | 61.2° | 145.0° |
| C2 | C3 | C4 | H5 | 179.9° | 180.0° |
| C2 | C7 | C8 | C23 | 83.4° | 64.5° |
| C7 | C2 | C1 | C | 119.4° | 84.7° |
| C7 | C2 | C1 | H1 | 1.2° | 155.3° |
| C7 | C2 | C1 | H2 | 120.0° | 35.2° |
| C7 | C2 | C3 | H4 | 179.4° | 179.8° |
| C2 | C7 | C6 | H7 | 179.1° | 179.7° |
| C8 | C7 | C2 | C1 | 4.5° | 0.2° |
| C7 | C8 | C23 | C22 | 177.8° | 179.8° |
| C7 | C8 | C23 | CL1 | 2.9° | 0.0° |
| C8 | C7 | C6 | H7 | 3.0° | 0.2° |
| C7 | C8 | C9 | H8 | 1.9° | 0.1° |
| C10 | C11 | C12 | C22 | 180.0° | 180.0° |
| C10 | C11 | C22 | C23 | 0.2° | 0.2° |
| C10 | C11 | C12 | N | 141.5° | 90.0° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 98.0° | 150.0° |
| C10 | C11 | C12 | H11 | 21.1° | 30.1° |
| C10 | C11 | C22 | H19 | 179.8° | 180.0° |
| C2 | C1 | C | H1 | 120.6° | 120.0° |
| C2 | C1 | C | H2 | 120.6° | 120.0° |
| C2 | C1 | H1 | H2 | 118.1° | 120.1° |
| C1 | C2 | C3 | H4 | 1.8° | 0.0° |
| C2 | C1 | C | H20 | 180.0° | 60.0° |
| C2 | C1 | C | H21 | 60.0° | 60.0° |
| C2 | C1 | C | H22 | 60.0° | 180.0° |
| C8 | C23 | C22 | C11 | 0.4° | 0.5° |
| C8 | C23 | C22 | CL1 | 179.3° | 179.8° |
| C23 | C8 | C9 | H8 | 179.4° | 179.8° |
| C8 | C23 | C22 | H19 | 179.6° | 179.8° |
| C | C1 | H1 | H2 | 118.0° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 119.9° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 119.9° |
| C12 | C11 | C22 | C23 | 179.8° | 179.7° |
| C11 | C12 | N | H10 | 120.4° | 120.0° |
| C11 | C12 | N | H11 | 120.4° | 120.1° |
| C11 | C12 | N | C13 | 175.1° | 180.0° |
| C12 | C11 | C10 | H9 | 0.4° | 0.1° |
| C11 | C12 | H10 | H11 | 118.7° | 120.0° |
| C12 | C11 | C22 | H19 | 0.2° | 0.0° |
| C11 | C12 | N | H23 | 54.4° | 56.1° |
| C11 | C22 | C23 | H19 | 180.0° | 179.8° |
| C11 | C22 | C23 | CL1 | 178.9° | 179.7° |
| C22 | C11 | C12 | N | 38.5° | 89.9° |
| C22 | C11 | C10 | H9 | 179.6° | 180.0° |
| C22 | C11 | C12 | H10 | 81.9° | 30.0° |
| C22 | C11 | C12 | H11 | 158.9° | 150.0° |
| CL1 | C23 | C22 | H19 | 1.1° | 0.0° |
| C12 | N | C13 | H23 | 120.6° | 123.9° |
| C12 | N | C13 | C14 | 149.4° | 180.0° |
| N | C12 | H10 | H11 | 118.7° | 120.0° |
| C12 | N | C13 | H12 | 90.2° | 60.0° |
| C12 | N | C13 | H13 | 29.0° | 60.1° |
| N | C13 | C14 | H12 | 120.4° | 120.0° |
| N | C13 | C14 | H13 | 120.4° | 119.9° |
| N | C13 | C14 | C15 | 155.7° | 179.9° |
| C13 | N | C12 | H10 | 64.5° | 60.1° |
| C13 | N | C12 | H11 | 54.7° | 59.9° |
| N | C13 | H12 | H13 | 118.8° | 120.0° |
| N | C13 | C14 | H14 | 83.7° | 60.0° |
| N | C13 | C14 | H15 | 35.2° | 59.9° |
| C13 | C14 | C15 | H14 | 120.5° | 120.0° |
| C13 | C14 | C15 | H15 | 120.5° | 120.0° |
| C13 | C14 | C15 | N1 | 43.4° | 125.0° |
| C13 | C14 | C15 | N2 | 141.7° | 55.0° |
| C14 | C13 | H12 | H13 | 118.8° | 120.0° |
| C13 | C14 | H14 | H15 | 118.3° | 119.9° |
| C14 | C13 | N | H23 | 28.8° | 56.1° |
| C14 | C15 | N1 | N2 | 175.4° | 180.0° |
| C14 | C15 | N1 | C16 | 174.1° | 180.0° |
| C14 | C15 | N2 | C21 | 174.0° | 179.7° |
| C14 | C15 | N1 | H3 | 6.0° | 0.3° |
| C15 | C14 | C13 | H12 | 35.3° | 60.0° |
| C15 | C14 | C13 | H13 | 83.9° | 60.0° |
| C15 | C14 | H14 | H15 | 118.3° | 120.0° |
| C15 | N1 | C16 | H3 | 180.0° | 179.7° |
| N1 | C15 | N2 | C21 | 1.3° | 0.2° |
| C15 | N1 | C16 | C21 | 0.8° | 0.3° |
| C15 | N1 | C16 | C17 | 177.0° | 179.8° |
| N1 | C15 | C14 | H14 | 77.1° | 5.0° |
| N1 | C15 | C14 | H15 | 164.0° | 115.0° |
| N2 | C15 | N1 | C16 | 1.3° | 0.0° |
| C15 | N2 | C21 | C16 | 0.7° | 0.4° |
| C15 | N2 | C21 | C20 | 177.1° | 179.9° |
| N2 | C15 | N1 | H3 | 178.7° | 179.7° |
| N2 | C15 | C14 | H14 | 97.7° | 175.0° |
| N2 | C15 | C14 | H15 | 21.2° | 65.0° |
| N1 | C16 | C21 | N2 | 0.0° | 0.4° |
| N1 | C16 | C21 | C17 | 178.1° | 180.0° |
| N1 | C16 | C21 | C20 | 178.1° | 180.0° |
| N1 | C16 | C17 | C18 | 177.1° | 179.9° |
| N1 | C16 | C17 | H16 | 2.9° | 0.0° |
| N2 | C21 | C16 | C20 | 178.1° | 179.6° |
| N2 | C21 | C16 | C17 | 178.1° | 179.6° |
| N2 | C21 | C20 | C19 | 177.1° | 179.5° |
| N2 | C21 | C20 | H18 | 2.8° | 0.6° |
| C21 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C21 | C20 | C19 | 0.5° | 0.0° |
| C21 | C16 | N1 | H3 | 179.2° | 180.0° |
| C21 | C16 | C17 | H16 | 179.6° | 180.0° |
| C16 | C21 | C20 | H18 | 179.5° | 180.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.0° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | N1 | H3 | 3.0° | 0.1° |
| C16 | C17 | C18 | H17 | 179.6° | 179.9° |
| C21 | C20 | C19 | H18 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C21 | C20 | C19 | CL | 179.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL | 179.4° | 180.0° |
| C20 | C19 | C18 | CL | 179.5° | 180.0° |
| C20 | C19 | C18 | H17 | 179.9° | 180.0° |
| C19 | C18 | C17 | H16 | 179.7° | 180.0° |
| C18 | C19 | C20 | H18 | 179.5° | 179.9° |
| CL | C19 | C18 | H17 | 0.6° | 0.1° |
| CL | C19 | C20 | H18 | 1.0° | 0.0° |
| H1 | C1 | C | H20 | 59.4° | 180.0° |
| H1 | C1 | C | H21 | 179.4° | 60.0° |
| H1 | C1 | C | H22 | 60.7° | 60.0° |
| H2 | C1 | C | H20 | 59.4° | 60.0° |
| H2 | C1 | C | H21 | 60.6° | 180.0° |
| H2 | C1 | C | H22 | 179.4° | 60.1° |
| H4 | C3 | C4 | H5 | 0.1° | 0.0° |
| H5 | C4 | C5 | H6 | 0.4° | 0.0° |
| H6 | C5 | C6 | H7 | 0.1° | 0.0° |
| H8 | C9 | C10 | H9 | 0.0° | 0.0° |
| H10 | C12 | N | H23 | 174.9° | 176.1° |
| H11 | C12 | N | H23 | 66.0° | 64.0° |
| H12 | C13 | C14 | H14 | 155.9° | 60.1° |
| H12 | C13 | C14 | H15 | 85.2° | 180.0° |
| H12 | C13 | N | H23 | 149.2° | 63.9° |
| H13 | C13 | C14 | H14 | 36.6° | 179.9° |
| H13 | C13 | C14 | H15 | 155.6° | 60.0° |
| H13 | C13 | N | H23 | 91.6° | 176.0° |
| H16 | C17 | C18 | H17 | 0.4° | 0.1° |
| H20 | C | H21 | H22 | 120.0° | 120.1° |
