AQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C11 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | CL | sing | 1.74Å | 1.73Å | |
| C12 | N | sing | 1.47Å | 1.47Å | |
| N | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| 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 | C22 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | O | sing | 1.36Å | 1.37Å | |
| O | C20 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.08Å | 1.08Å | |
| C17 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.2° | 120.1° |
| C5 | C6 | C7 | 120.6° | 119.8° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| C5 | C4 | C3 | 120.0° | 120.2° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C5 | C4 | H7 | 120.0° | 119.9° |
| C6 | C7 | C2 | 119.0° | 119.8° |
| C6 | C7 | C8 | 118.4° | 120.1° |
| C7 | C6 | H6 | 119.7° | 120.1° |
| C4 | C3 | C2 | 121.0° | 120.1° |
| C3 | C4 | H7 | 120.0° | 119.9° |
| C4 | C3 | H8 | 119.5° | 119.9° |
| C10 | C9 | C8 | 120.7° | 119.9° |
| C9 | C10 | C11 | 121.2° | 120.1° |
| C9 | C10 | H13 | 119.4° | 120.0° |
| C10 | C9 | H14 | 119.6° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.1° |
| C9 | C8 | C24 | 117.3° | 119.7° |
| C8 | C9 | H14 | 119.6° | 120.0° |
| C2 | C7 | C8 | 122.4° | 120.1° |
| C7 | C2 | C3 | 119.2° | 119.9° |
| C7 | C2 | C1 | 121.3° | 120.1° |
| C7 | C8 | C24 | 122.3° | 120.1° |
| C3 | C2 | C1 | 119.3° | 120.1° |
| C2 | C3 | H8 | 119.5° | 119.9° |
| C2 | C1 | C | 115.4° | 109.5° |
| C2 | C1 | H2 | 108.0° | 109.4° |
| C2 | C1 | H3 | 108.0° | 109.5° |
| C10 | C11 | C23 | 118.1° | 120.3° |
| C10 | C11 | C12 | 121.8° | 119.9° |
| C11 | C10 | H13 | 119.4° | 119.9° |
| C8 | C24 | C23 | 122.0° | 119.8° |
| C8 | C24 | CL | 119.2° | 120.1° |
| C | C1 | H2 | 107.9° | 109.5° |
| C | C1 | H3 | 108.0° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.4° | 109.5° |
| C23 | C11 | C12 | 120.1° | 119.8° |
| C11 | C23 | C24 | 120.6° | 120.1° |
| C11 | C23 | H12 | 119.7° | 120.0° |
| C11 | C12 | N | 113.4° | 109.4° |
| C11 | C12 | H15 | 108.5° | 109.5° |
| C11 | C12 | H16 | 108.5° | 109.5° |
| C23 | C24 | CL | 118.8° | 120.1° |
| C24 | C23 | H12 | 119.7° | 119.9° |
| C12 | N | C13 | 114.5° | 111.0° |
| N | C12 | H15 | 108.5° | 109.4° |
| N | C12 | H16 | 108.5° | 109.5° |
| C12 | N | H17 | 108.2° | 111.0° |
| N | C13 | C14 | 104.2° | 109.5° |
| C13 | N | H17 | 108.2° | 111.0° |
| N | C13 | H19 | 110.7° | 109.5° |
| N | C13 | H20 | 110.8° | 109.5° |
| C13 | C14 | C15 | 116.3° | 109.5° |
| C14 | C13 | H19 | 110.8° | 109.5° |
| C14 | C13 | H20 | 110.8° | 109.5° |
| C13 | C14 | H21 | 107.8° | 109.5° |
| C13 | C14 | H22 | 107.7° | 109.5° |
| C14 | C15 | N1 | 123.2° | 124.9° |
| C14 | C15 | N2 | 123.4° | 124.9° |
| C15 | C14 | H21 | 107.7° | 109.4° |
| C15 | C14 | H22 | 107.7° | 109.5° |
| N1 | C15 | N2 | 112.8° | 110.1° |
| C15 | N1 | C16 | 107.1° | 107.3° |
| C15 | N1 | H1 | 126.4° | 126.4° |
| C15 | N2 | C22 | 105.1° | 109.6° |
| N1 | C16 | C22 | 105.3° | 106.0° |
| N1 | C16 | C17 | 133.0° | 134.0° |
| C16 | N1 | H1 | 126.5° | 126.3° |
| N2 | C22 | C16 | 109.7° | 107.0° |
| N2 | C22 | C21 | 130.1° | 133.5° |
| C22 | C16 | C17 | 121.7° | 120.0° |
| C16 | C22 | C21 | 120.1° | 119.6° |
| C16 | C17 | C18 | 118.3° | 119.9° |
| C16 | C17 | H28 | 120.9° | 120.1° |
| C22 | C21 | C19 | 118.2° | 119.7° |
| C22 | C21 | H23 | 120.9° | 120.2° |
| C17 | C18 | C19 | 120.3° | 120.4° |
| C17 | C18 | H27 | 119.9° | 119.8° |
| C18 | C17 | H28 | 120.8° | 120.0° |
| C21 | C19 | C18 | 121.5° | 120.4° |
| C21 | C19 | O | 121.5° | 119.8° |
| C19 | C21 | H23 | 120.9° | 120.1° |
| C18 | C19 | O | 117.0° | 119.8° |
| C19 | C18 | H27 | 119.9° | 119.8° |
| C19 | O | C20 | 118.2° | 117.0° |
| O | C20 | H24 | 109.5° | 109.5° |
| O | C20 | H25 | 109.5° | 109.5° |
| O | C20 | H26 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H24 | C20 | H25 | 109.4° | 109.4° |
| H24 | C20 | H26 | 109.5° | 109.5° |
| H25 | C20 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C7 | C2 | 2.2° | 0.0° |
| C5 | C6 | C7 | C8 | 172.8° | 180.0° |
| C6 | C5 | C4 | H7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.3° |
| C5 | C4 | C3 | H7 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| C5 | C4 | C3 | H8 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 91.1° | 65.0° |
| C6 | C7 | C2 | C8 | 174.8° | 180.0° |
| C6 | C7 | C2 | C3 | 3.0° | 0.3° |
| C6 | C7 | C2 | C1 | 171.9° | 180.0° |
| C6 | C7 | C8 | C24 | 93.7° | 115.0° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | C2 | C7 | 2.2° | 0.3° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 172.8° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C10 | C9 | C8 | H14 | 180.0° | 179.2° |
| C10 | C9 | C8 | C7 | 172.8° | 179.5° |
| C9 | C10 | C11 | H13 | 180.0° | 179.5° |
| C10 | C9 | C8 | C24 | 2.7° | 0.5° |
| C9 | C10 | C11 | C23 | 2.0° | 0.5° |
| C9 | C10 | C11 | C12 | 177.0° | 179.5° |
| C9 | C8 | C7 | C2 | 94.1° | 115.0° |
| C9 | C8 | C7 | C24 | 175.2° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.7° |
| C9 | C8 | C24 | C23 | 2.2° | 0.1° |
| C9 | C8 | C24 | CL | 175.4° | 179.7° |
| C8 | C9 | C10 | H13 | 179.3° | 179.8° |
| C7 | C2 | C3 | C1 | 175.0° | 179.7° |
| C2 | C7 | C8 | C24 | 81.2° | 65.1° |
| C7 | C2 | C1 | C | 117.2° | 85.0° |
| C7 | C2 | C1 | H2 | 3.7° | 155.0° |
| C7 | C2 | C1 | H3 | 122.0° | 35.0° |
| C2 | C7 | C6 | H6 | 177.8° | 179.8° |
| C7 | C2 | C3 | H8 | 177.8° | 179.7° |
| C8 | C7 | C2 | C3 | 171.9° | 179.7° |
| C8 | C7 | C2 | C1 | 13.3° | 0.0° |
| C7 | C8 | C24 | C23 | 173.1° | 180.0° |
| C7 | C8 | C24 | CL | 9.2° | 0.3° |
| C8 | C7 | C6 | H6 | 7.2° | 0.2° |
| C7 | C8 | C9 | H14 | 7.2° | 0.2° |
| C3 | C2 | C1 | C | 57.7° | 95.3° |
| C3 | C2 | C1 | H2 | 178.6° | 24.7° |
| C3 | C2 | C1 | H3 | 63.2° | 144.7° |
| C2 | C3 | C4 | H7 | 179.4° | 179.7° |
| C2 | C1 | C | H2 | 120.9° | 120.0° |
| C2 | C1 | C | H3 | 120.9° | 120.0° |
| C2 | C1 | H2 | H3 | 117.3° | 120.0° |
| C1 | C2 | C3 | H8 | 7.2° | 0.0° |
| C2 | C1 | C | H9 | 180.0° | 60.0° |
| C2 | C1 | C | H10 | 60.0° | 180.0° |
| C2 | C1 | C | H11 | 60.0° | 60.0° |
| C10 | C11 | C23 | C12 | 179.0° | 179.9° |
| C10 | C11 | C23 | C24 | 2.5° | 0.1° |
| C10 | C11 | C12 | N | 112.1° | 90.0° |
| C10 | C11 | C23 | H12 | 177.5° | 180.0° |
| C11 | C10 | C9 | H14 | 179.4° | 180.0° |
| C10 | C11 | C12 | H15 | 127.3° | 29.9° |
| C10 | C11 | C12 | H16 | 8.5° | 150.0° |
| C8 | C24 | C23 | C11 | 0.3° | 0.4° |
| C8 | C24 | C23 | CL | 177.6° | 179.7° |
| C8 | C24 | C23 | H12 | 179.6° | 179.7° |
| C24 | C8 | C9 | H14 | 177.3° | 179.7° |
| C | C1 | H2 | H3 | 117.3° | 120.1° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C11 | C23 | C24 | H12 | 180.0° | 180.0° |
| C11 | C23 | C24 | CL | 178.0° | 180.0° |
| C23 | C11 | C12 | N | 68.9° | 90.0° |
| C23 | C11 | C10 | H13 | 178.1° | 180.0° |
| C23 | C11 | C12 | H15 | 51.7° | 150.0° |
| C23 | C11 | C12 | H16 | 170.5° | 30.0° |
| C12 | C11 | C23 | C24 | 176.5° | 180.0° |
| C11 | C12 | N | H15 | 120.6° | 120.0° |
| C11 | C12 | N | H16 | 120.6° | 120.0° |
| C11 | C12 | N | C13 | 170.1° | 180.0° |
| C12 | C11 | C23 | H12 | 3.5° | 0.0° |
| C12 | C11 | C10 | H13 | 3.0° | 0.0° |
| C11 | C12 | H15 | H16 | 118.2° | 120.0° |
| C11 | C12 | N | H17 | 69.2° | 56.1° |
| CL | C24 | C23 | H12 | 2.0° | 0.0° |
| C12 | N | C13 | H17 | 120.7° | 123.9° |
| C12 | N | C13 | C14 | 166.5° | 180.0° |
| N | C12 | H15 | H16 | 118.2° | 120.0° |
| C12 | N | C13 | H19 | 47.4° | 60.0° |
| C12 | N | C13 | H20 | 74.3° | 60.0° |
| N | C13 | C14 | H19 | 119.1° | 120.0° |
| N | C13 | C14 | H20 | 119.1° | 120.0° |
| N | C13 | C14 | C15 | 176.9° | 180.0° |
| C13 | N | C12 | H15 | 49.5° | 60.0° |
| C13 | N | C12 | H16 | 69.3° | 60.0° |
| N | C13 | H19 | H20 | 122.4° | 120.0° |
| N | C13 | C14 | H21 | 55.9° | 60.0° |
| N | C13 | C14 | H22 | 62.1° | 60.0° |
| C13 | C14 | C15 | H21 | 121.0° | 120.0° |
| C13 | C14 | C15 | H22 | 121.0° | 120.0° |
| C13 | C14 | C15 | N1 | 23.2° | 125.0° |
| C13 | C14 | C15 | N2 | 166.1° | 55.0° |
| C14 | C13 | N | H17 | 72.8° | 56.1° |
| C14 | C13 | H19 | H20 | 122.5° | 120.0° |
| C13 | C14 | H21 | H22 | 116.9° | 120.0° |
| C14 | C15 | N1 | N2 | 171.6° | 180.0° |
| C14 | C15 | N1 | C16 | 169.8° | 180.0° |
| C14 | C15 | N2 | C22 | 169.5° | 179.7° |
| C14 | C15 | N1 | H1 | 10.2° | 0.3° |
| C15 | C14 | C13 | H19 | 64.0° | 60.0° |
| C15 | C14 | C13 | H20 | 57.8° | 60.0° |
| C15 | C14 | H21 | H22 | 116.9° | 120.0° |
| C15 | N1 | C16 | H1 | 180.0° | 179.7° |
| N1 | C15 | N2 | C22 | 2.1° | 0.3° |
| C15 | N1 | C16 | C22 | 0.8° | 0.3° |
| C15 | N1 | C16 | C17 | 176.7° | 179.8° |
| N1 | C15 | C14 | H21 | 97.8° | 5.0° |
| N1 | C15 | C14 | H22 | 144.2° | 115.0° |
| N2 | C15 | N1 | C16 | 1.8° | 0.0° |
| C15 | N2 | C22 | C16 | 1.5° | 0.5° |
| C15 | N2 | C22 | C21 | 175.6° | 180.0° |
| N2 | C15 | N1 | H1 | 178.2° | 179.7° |
| N2 | C15 | C14 | H21 | 72.9° | 175.0° |
| N2 | C15 | C14 | H22 | 45.1° | 65.0° |
| N1 | C16 | C22 | N2 | 0.5° | 0.4° |
| N1 | C16 | C22 | C17 | 177.8° | 180.0° |
| N1 | C16 | C22 | C21 | 177.0° | 179.9° |
| N1 | C16 | C17 | C18 | 176.6° | 180.0° |
| N1 | C16 | C17 | H28 | 3.4° | 0.1° |
| N2 | C22 | C16 | C21 | 177.5° | 179.7° |
| N2 | C22 | C16 | C17 | 178.2° | 179.6° |
| N2 | C22 | C21 | C19 | 177.1° | 180.0° |
| N2 | C22 | C21 | H23 | 2.9° | 0.1° |
| C22 | C16 | C17 | C18 | 0.4° | 0.1° |
| C16 | C22 | C21 | C19 | 0.2° | 0.4° |
| C22 | C16 | N1 | H1 | 179.2° | 180.0° |
| C16 | C22 | C21 | H23 | 179.8° | 179.5° |
| C22 | C16 | C17 | H28 | 179.5° | 180.0° |
| C17 | C16 | C22 | C21 | 0.8° | 0.1° |
| C16 | C17 | C18 | H28 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.7° |
| C17 | C16 | N1 | H1 | 3.4° | 0.1° |
| C16 | C17 | C18 | H27 | 179.6° | 179.4° |
| C22 | C21 | C19 | H23 | 180.0° | 179.9° |
| C22 | C21 | C19 | C18 | 0.7° | 1.0° |
| C22 | C21 | C19 | O | 178.0° | 179.9° |
| C17 | C18 | C19 | C21 | 1.0° | 1.2° |
| C17 | C18 | C19 | H27 | 180.0° | 178.7° |
| C17 | C18 | C19 | O | 177.7° | 179.9° |
| C21 | C19 | C18 | O | 178.8° | 178.9° |
| C21 | C19 | O | C20 | 0.5° | 179.9° |
| C21 | C19 | C18 | H27 | 179.0° | 179.9° |
| C18 | C19 | O | C20 | 179.3° | 1.1° |
| C18 | C19 | C21 | H23 | 179.3° | 178.9° |
| C19 | C18 | C17 | H28 | 179.6° | 179.4° |
| O | C19 | C21 | H23 | 2.0° | 0.0° |
| C19 | O | C20 | H24 | 180.0° | 180.0° |
| C19 | O | C20 | H25 | 60.0° | 60.0° |
| C19 | O | C20 | H26 | 60.0° | 60.0° |
| O | C19 | C18 | H27 | 2.3° | 1.2° |
| O | C20 | H24 | H25 | 120.0° | 120.0° |
| O | C20 | H24 | H26 | 120.0° | 120.0° |
| O | C20 | H25 | H26 | 120.0° | 120.0° |
| H2 | C1 | C | H9 | 59.1° | 60.0° |
| H2 | C1 | C | H10 | 179.2° | 60.0° |
| H2 | C1 | C | H11 | 60.9° | 180.0° |
| H3 | C1 | C | H9 | 59.1° | 180.0° |
| H3 | C1 | C | H10 | 60.9° | 60.0° |
| H3 | C1 | C | H11 | 179.1° | 60.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.2° |
| H5 | C5 | C4 | H7 | 0.2° | 0.3° |
| H7 | C4 | C3 | H8 | 0.6° | 0.2° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H13 | C10 | C9 | H14 | 0.7° | 0.6° |
| H15 | C12 | N | H17 | 170.2° | 176.1° |
| H16 | C12 | N | H17 | 51.4° | 63.9° |
| H17 | N | C13 | H19 | 168.1° | 176.1° |
| H17 | N | C13 | H20 | 46.4° | 63.9° |
| H19 | C13 | C14 | H21 | 175.0° | 180.0° |
| H19 | C13 | C14 | H22 | 57.0° | 60.0° |
| H20 | C13 | C14 | H21 | 63.3° | 60.0° |
| H20 | C13 | C14 | H22 | 178.7° | 180.0° |
| H24 | C20 | H25 | H26 | 120.0° | 120.0° |
| H27 | C18 | C17 | H28 | 0.4° | 0.7° |
