82Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.32Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.32Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.31Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.53Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.56Å | |
| C14 | C21 | sing | 1.55Å | 1.53Å | |
| C14 | C13 | sing | 1.55Å | 1.49Å | |
| C9 | C10 | doub | 1.36Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.54Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.52Å | Aromatic |
| C21 | N2 | sing | 1.47Å | 1.51Å | |
| C8 | C7 | doub | 1.36Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.54Å | 1.51Å | |
| O1 | C1 | doub | 1.21Å | 1.19Å | |
| C11 | C2 | doub | 1.41Å | 1.69Å | Aromatic |
| C11 | C6 | sing | 1.42Å | 1.35Å | Aromatic |
| N2 | C12 | sing | 1.47Å | 1.48Å | |
| N2 | C22 | sing | 1.35Å | 1.44Å | |
| C1 | C12 | sing | 1.51Å | 1.54Å | |
| C1 | N1 | sing | 1.35Å | 1.49Å | |
| C7 | C6 | sing | 1.41Å | 1.52Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.32Å | |
| C2 | C3 | sing | 1.38Å | 1.62Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.28Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | O2 | doub | 1.21Å | 1.18Å | |
| C5 | C4 | sing | 1.36Å | 1.26Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C18 | C17 | C16 | 119.9° | 119.9° |
| C18 | C17 | H14 | 120.1° | 120.0° |
| C17 | C18 | H15 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C19 | C18 | H15 | 119.9° | 120.0° |
| C18 | C19 | H16 | 120.1° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C17 | C16 | H13 | 120.0° | 120.0° |
| C16 | C17 | H14 | 120.1° | 120.0° |
| C19 | C20 | C15 | 119.9° | 120.1° |
| C20 | C19 | H16 | 120.0° | 120.0° |
| C19 | C20 | H17 | 120.1° | 120.0° |
| C16 | C15 | C20 | 120.3° | 120.0° |
| C16 | C15 | C14 | 119.5° | 120.0° |
| C15 | C16 | H13 | 120.1° | 120.0° |
| C20 | C15 | C14 | 120.2° | 120.0° |
| C15 | C20 | H17 | 120.1° | 120.0° |
| C15 | C14 | C21 | 111.3° | 111.0° |
| C15 | C14 | C13 | 111.6° | 111.0° |
| C15 | C14 | H2 | 108.5° | 110.9° |
| C21 | C14 | C13 | 107.1° | 101.6° |
| C14 | C21 | N2 | 100.3° | 104.8° |
| C21 | C14 | H2 | 108.9° | 111.0° |
| C14 | C21 | H18 | 111.7° | 110.3° |
| C14 | C21 | H19 | 111.7° | 110.4° |
| C14 | C13 | C12 | 99.3° | 102.9° |
| C13 | C14 | H2 | 109.4° | 111.0° |
| C14 | C13 | H9 | 112.0° | 110.7° |
| C14 | C13 | H10 | 111.9° | 110.7° |
| C10 | C9 | C8 | 120.1° | 120.9° |
| C9 | C10 | C11 | 119.3° | 119.7° |
| C10 | C9 | H6 | 119.9° | 119.5° |
| C9 | C10 | H7 | 120.3° | 120.2° |
| C9 | C8 | C7 | 120.5° | 121.0° |
| C9 | C8 | H5 | 119.8° | 119.4° |
| C8 | C9 | H6 | 120.0° | 119.6° |
| C10 | C11 | C2 | 118.1° | 121.3° |
| C10 | C11 | C6 | 121.0° | 119.4° |
| C11 | C10 | H7 | 120.3° | 120.2° |
| C21 | N2 | C12 | 109.4° | 108.7° |
| C21 | N2 | C22 | 127.1° | 125.6° |
| N2 | C21 | H18 | 111.7° | 110.4° |
| N2 | C21 | H19 | 111.7° | 110.3° |
| C8 | C7 | C6 | 119.8° | 119.6° |
| C8 | C7 | H4 | 120.1° | 120.2° |
| C7 | C8 | H5 | 119.8° | 119.5° |
| C13 | C12 | N2 | 106.1° | 107.3° |
| C13 | C12 | C1 | 113.9° | 109.9° |
| C13 | C12 | H8 | 109.6° | 109.9° |
| C12 | C13 | H9 | 111.9° | 110.7° |
| C12 | C13 | H10 | 112.0° | 110.7° |
| O1 | C1 | C12 | 120.3° | 120.0° |
| O1 | C1 | N1 | 119.7° | 120.0° |
| C2 | C11 | C6 | 120.8° | 119.3° |
| C11 | C2 | N1 | 103.7° | 120.3° |
| C11 | C2 | C3 | 109.2° | 119.4° |
| C11 | C6 | C7 | 119.4° | 119.3° |
| C11 | C6 | C5 | 120.1° | 119.5° |
| C12 | N2 | C22 | 123.5° | 125.7° |
| N2 | C12 | C1 | 107.9° | 110.0° |
| N2 | C12 | H8 | 110.0° | 109.8° |
| N2 | C22 | C23 | 117.5° | 120.0° |
| N2 | C22 | O2 | 118.3° | 120.0° |
| C12 | C1 | N1 | 120.0° | 120.0° |
| C1 | C12 | H8 | 109.3° | 109.9° |
| C1 | N1 | C2 | 123.7° | 120.0° |
| C1 | N1 | H11 | 118.1° | 120.0° |
| C7 | C6 | C5 | 120.6° | 121.2° |
| C6 | C7 | H4 | 120.1° | 120.2° |
| N1 | C2 | C3 | 111.0° | 120.3° |
| C2 | N1 | H11 | 118.2° | 119.9° |
| C2 | C3 | C4 | 110.7° | 120.7° |
| C2 | C3 | H12 | 124.7° | 119.6° |
| C6 | C5 | C4 | 127.7° | 119.9° |
| C6 | C5 | H3 | 116.2° | 120.0° |
| C23 | C22 | O2 | 124.2° | 120.0° |
| C22 | C23 | H20 | 109.5° | 109.5° |
| C22 | C23 | H21 | 109.5° | 109.5° |
| C22 | C23 | H22 | 109.5° | 109.5° |
| C5 | C4 | C3 | 128.6° | 121.1° |
| C5 | C4 | H1 | 115.7° | 119.5° |
| C4 | C5 | H3 | 116.2° | 120.1° |
| C3 | C4 | H1 | 115.7° | 119.4° |
| C4 | C3 | H12 | 124.6° | 119.6° |
| H9 | C13 | H10 | 109.5° | 110.8° |
| H18 | C21 | H19 | 109.5° | 110.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H22 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C18 | C17 | C16 | H13 | 179.9° | 180.0° |
| C17 | C18 | C19 | H16 | 179.9° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | H16 | 180.0° | 179.8° |
| C18 | C19 | C20 | C15 | 0.2° | 0.6° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C18 | C19 | C20 | H17 | 179.8° | 180.0° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | C20 | 0.0° | 0.4° |
| C17 | C16 | C15 | C14 | 179.4° | 179.9° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 0.2° | 0.6° |
| C19 | C20 | C15 | H17 | 180.0° | 179.4° |
| C19 | C20 | C15 | C14 | 179.3° | 179.7° |
| C20 | C19 | C18 | H15 | 179.8° | 179.8° |
| C16 | C15 | C20 | C14 | 179.4° | 179.7° |
| C16 | C15 | C14 | C21 | 166.1° | 121.4° |
| C16 | C15 | C14 | C13 | 46.6° | 126.4° |
| C16 | C15 | C14 | H2 | 74.0° | 2.5° |
| C15 | C16 | C17 | H14 | 179.9° | 180.0° |
| C16 | C15 | C20 | H17 | 179.8° | 179.9° |
| C20 | C15 | C14 | C21 | 14.4° | 58.3° |
| C20 | C15 | C14 | C13 | 134.0° | 53.9° |
| C20 | C15 | C14 | H2 | 105.4° | 177.9° |
| C20 | C15 | C16 | H13 | 180.0° | 179.7° |
| C15 | C20 | C19 | H16 | 179.8° | 179.6° |
| C15 | C14 | C21 | C13 | 122.2° | 118.0° |
| C15 | C14 | C21 | H2 | 119.6° | 123.8° |
| C15 | C14 | C13 | H2 | 120.1° | 123.9° |
| C15 | C14 | C21 | N2 | 155.6° | 155.1° |
| C15 | C14 | C13 | C12 | 164.9° | 153.6° |
| C15 | C14 | C13 | H9 | 76.8° | 88.1° |
| C15 | C14 | C13 | H10 | 46.6° | 35.2° |
| C14 | C15 | C16 | H13 | 0.6° | 0.0° |
| C14 | C15 | C20 | H17 | 0.7° | 0.3° |
| C15 | C14 | C21 | H18 | 37.1° | 36.3° |
| C15 | C14 | C21 | H19 | 85.9° | 86.1° |
| C21 | C14 | C13 | H2 | 117.9° | 118.1° |
| C14 | C21 | N2 | H18 | 118.5° | 118.8° |
| C14 | C21 | N2 | H19 | 118.5° | 118.8° |
| C21 | C14 | C13 | C12 | 42.9° | 35.6° |
| C14 | C21 | N2 | C12 | 10.0° | 24.1° |
| C14 | C21 | N2 | C22 | 170.2° | 155.8° |
| C21 | C14 | C13 | H9 | 161.2° | 153.9° |
| C21 | C14 | C13 | H10 | 75.4° | 82.8° |
| C14 | C21 | H18 | H19 | 124.3° | 122.3° |
| C13 | C14 | C21 | N2 | 33.4° | 37.1° |
| C14 | C13 | C12 | H9 | 118.3° | 118.3° |
| C14 | C13 | C12 | H10 | 118.3° | 118.4° |
| C14 | C13 | C12 | N2 | 35.2° | 22.3° |
| C14 | C13 | C12 | C1 | 83.3° | 97.4° |
| C14 | C13 | C12 | H8 | 153.9° | 141.6° |
| C14 | C13 | H9 | H10 | 124.8° | 123.3° |
| C13 | C14 | C21 | H18 | 85.1° | 81.8° |
| C13 | C14 | C21 | H19 | 151.9° | 155.9° |
| C10 | C9 | C8 | H6 | 180.0° | 179.4° |
| C9 | C10 | C11 | H7 | 180.0° | 179.5° |
| C10 | C9 | C8 | C7 | 0.0° | 0.3° |
| C9 | C10 | C11 | C2 | 179.0° | 179.7° |
| C9 | C10 | C11 | C6 | 1.6° | 0.5° |
| C10 | C9 | C8 | H5 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.7° | 0.6° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H4 | 179.9° | 180.0° |
| C8 | C9 | C10 | H7 | 179.3° | 180.0° |
| C10 | C11 | C2 | C6 | 177.5° | 179.8° |
| C10 | C11 | C6 | C7 | 1.6° | 0.3° |
| C10 | C11 | C2 | N1 | 69.7° | 0.2° |
| C10 | C11 | C2 | C3 | 171.9° | 179.9° |
| C10 | C11 | C6 | C5 | 179.9° | 179.8° |
| C11 | C10 | C9 | H6 | 179.3° | 179.9° |
| C21 | N2 | C12 | C13 | 16.0° | 1.0° |
| C21 | N2 | C12 | C22 | 179.7° | 180.0° |
| C21 | N2 | C12 | C1 | 106.4° | 120.6° |
| C21 | N2 | C22 | C23 | 0.8° | 0.0° |
| C21 | N2 | C22 | O2 | 179.9° | 180.0° |
| N2 | C21 | C14 | H2 | 84.8° | 81.1° |
| C21 | N2 | C12 | H8 | 134.4° | 118.3° |
| N2 | C21 | H18 | H19 | 124.3° | 122.3° |
| C8 | C7 | C6 | C11 | 0.9° | 0.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.4° | 179.9° |
| C7 | C8 | C9 | H6 | 180.0° | 179.7° |
| C13 | C12 | C1 | O1 | 100.5° | 99.7° |
| C13 | C12 | N2 | C1 | 122.4° | 119.6° |
| C13 | C12 | N2 | H8 | 118.5° | 119.4° |
| C13 | C12 | N2 | C22 | 163.8° | 178.9° |
| C13 | C12 | C1 | H8 | 122.9° | 121.0° |
| C13 | C12 | C1 | N1 | 81.7° | 80.3° |
| C12 | C13 | C14 | H2 | 75.0° | 82.5° |
| C12 | C13 | H9 | H10 | 124.8° | 123.3° |
| O1 | C1 | C12 | N2 | 17.0° | 18.2° |
| O1 | C1 | C12 | N1 | 177.9° | 180.0° |
| O1 | C1 | N1 | C2 | 2.6° | 5.5° |
| O1 | C1 | C12 | H8 | 136.6° | 139.3° |
| O1 | C1 | N1 | H11 | 177.4° | 174.5° |
| C11 | C2 | N1 | C1 | 133.4° | 155.4° |
| C2 | C11 | C6 | C7 | 179.0° | 180.0° |
| C11 | C2 | N1 | C3 | 117.1° | 179.7° |
| C2 | C11 | C6 | C5 | 2.5° | 0.0° |
| C11 | C2 | C3 | C4 | 16.8° | 0.6° |
| C2 | C11 | C10 | H7 | 1.0° | 0.2° |
| C11 | C2 | N1 | H11 | 46.7° | 24.6° |
| C11 | C2 | C3 | H12 | 163.2° | 179.8° |
| C11 | C6 | C7 | C5 | 178.5° | 179.9° |
| C6 | C11 | C2 | N1 | 107.8° | 180.0° |
| C6 | C11 | C2 | C3 | 10.6° | 0.3° |
| C11 | C6 | C5 | C4 | 1.8° | 0.1° |
| C11 | C6 | C5 | H3 | 178.2° | 180.0° |
| C11 | C6 | C7 | H4 | 179.1° | 180.0° |
| C6 | C11 | C10 | H7 | 178.4° | 180.0° |
| N2 | C12 | C1 | H8 | 119.6° | 121.0° |
| N2 | C12 | C1 | N1 | 160.9° | 161.8° |
| C12 | N2 | C22 | C23 | 178.9° | 180.0° |
| C12 | N2 | C22 | O2 | 0.4° | 0.0° |
| N2 | C12 | C13 | H9 | 153.5° | 140.6° |
| N2 | C12 | C13 | H10 | 83.1° | 96.1° |
| C12 | N2 | C21 | H18 | 108.5° | 94.7° |
| C12 | N2 | C21 | H19 | 128.5° | 143.0° |
| C22 | N2 | C12 | C1 | 73.8° | 59.4° |
| N2 | C22 | C23 | O2 | 179.3° | 180.0° |
| C22 | N2 | C12 | H8 | 45.3° | 61.7° |
| C22 | N2 | C21 | H18 | 71.3° | 85.4° |
| C22 | N2 | C21 | H19 | 51.8° | 37.0° |
| N2 | C22 | C23 | H20 | 179.3° | 0.0° |
| N2 | C22 | C23 | H21 | 59.3° | 120.0° |
| N2 | C22 | C23 | H22 | 60.7° | 120.0° |
| C12 | C1 | N1 | C2 | 179.5° | 174.5° |
| C1 | C12 | C13 | H9 | 35.0° | 20.9° |
| C1 | C12 | C13 | H10 | 158.4° | 144.3° |
| C12 | C1 | N1 | H11 | 0.5° | 5.5° |
| C1 | N1 | C2 | H11 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 109.5° | 24.9° |
| N1 | C1 | C12 | H8 | 41.3° | 40.7° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | C5 | H3 | 0.3° | 0.1° |
| C6 | C7 | C8 | H5 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 96.9° | 179.7° |
| N1 | C2 | C3 | H12 | 83.1° | 0.1° |
| C2 | C3 | C4 | C5 | 20.0° | 0.7° |
| C2 | C3 | C4 | H12 | 180.0° | 179.6° |
| C2 | C3 | C4 | H1 | 160.0° | 179.7° |
| C3 | C2 | N1 | H11 | 70.5° | 155.1° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 12.4° | 0.4° |
| C6 | C5 | C4 | H1 | 167.6° | 180.0° |
| C5 | C6 | C7 | H4 | 0.6° | 0.1° |
| C22 | C23 | H20 | H21 | 120.0° | 120.0° |
| C22 | C23 | H20 | H22 | 120.0° | 120.0° |
| C22 | C23 | H21 | H22 | 120.0° | 120.0° |
| O2 | C22 | C23 | H20 | 0.0° | 180.0° |
| O2 | C22 | C23 | H21 | 120.0° | 60.0° |
| O2 | C22 | C23 | H22 | 120.0° | 60.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | H12 | 159.9° | 179.7° |
| C3 | C4 | C5 | H3 | 167.6° | 179.7° |
| H1 | C4 | C5 | H3 | 12.4° | 0.1° |
| H1 | C4 | C3 | H12 | 20.0° | 0.1° |
| H2 | C14 | C13 | H9 | 43.3° | 35.8° |
| H2 | C14 | C13 | H10 | 166.7° | 159.1° |
| H2 | C14 | C21 | H18 | 156.7° | 160.1° |
| H2 | C14 | C21 | H19 | 33.7° | 37.7° |
| H4 | C7 | C8 | H5 | 0.1° | 0.0° |
| H5 | C8 | C9 | H6 | 0.0° | 0.4° |
| H6 | C9 | C10 | H7 | 0.7° | 0.6° |
| H8 | C12 | C13 | H9 | 87.7° | 100.1° |
| H8 | C12 | C13 | H10 | 35.6° | 23.2° |
| H13 | C16 | C17 | H14 | 0.1° | 0.1° |
| H14 | C17 | C18 | H15 | 0.0° | 0.1° |
| H15 | C18 | C19 | H16 | 0.1° | 0.0° |
| H16 | C19 | C20 | H17 | 0.2° | 0.2° |
| H20 | C23 | H21 | H22 | 120.0° | 120.0° |
