7QN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | O27 | sing | 1.36Å | 1.41Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | N10 | sing | 1.47Å | 1.50Å | |
| N10 | C11 | sing | 1.47Å | 1.49Å | |
| N10 | C23 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.37Å | Aromatic |
| C15 | C18 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.34Å | |
| C19 | C20 | sing | 1.46Å | 1.54Å | |
| C20 | O21 | sing | 1.35Å | 1.26Å | |
| C20 | O22 | doub | 1.22Å | 1.25Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C24 | C26 | sing | 1.53Å | 1.51Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.0° | 119.9° |
| C1 | C2 | C7 | 117.9° | 119.8° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C3 | C2 | C7 | 121.0° | 120.3° |
| C2 | C3 | C4 | 120.0° | 119.7° |
| C2 | C3 | O27 | 121.1° | 120.1° |
| C2 | C7 | C6 | 119.5° | 119.8° |
| C2 | C7 | C8 | 118.9° | 118.5° |
| C4 | C3 | O27 | 118.9° | 120.1° |
| C3 | C4 | C5 | 119.8° | 119.8° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C3 | O27 | H27 | 109.5° | 114.0° |
| C4 | C5 | C6 | 120.9° | 120.4° |
| C5 | C4 | H4 | 120.1° | 120.1° |
| C4 | C5 | H5 | 119.6° | 119.7° |
| C5 | C6 | C7 | 118.9° | 119.9° |
| C5 | C6 | C11 | 118.5° | 118.3° |
| C6 | C5 | H5 | 119.5° | 119.8° |
| C7 | C6 | C11 | 122.6° | 121.8° |
| C6 | C7 | C8 | 121.6° | 121.7° |
| C6 | C11 | N10 | 112.5° | 110.4° |
| C6 | C11 | C12 | 107.7° | 109.3° |
| C6 | C11 | H11 | 109.2° | 109.2° |
| C7 | C8 | C9 | 108.7° | 110.0° |
| C7 | C8 | H81C | 109.7° | 109.4° |
| C7 | C8 | H82C | 109.7° | 109.4° |
| C8 | C9 | N10 | 107.9° | 108.5° |
| C9 | C8 | H81C | 109.7° | 109.4° |
| C9 | C8 | H82C | 109.6° | 109.4° |
| C8 | C9 | H91C | 109.8° | 109.6° |
| C8 | C9 | H92C | 109.8° | 109.6° |
| C9 | N10 | C11 | 112.5° | 110.0° |
| C9 | N10 | C23 | 117.2° | 111.0° |
| N10 | C9 | H91C | 109.9° | 109.6° |
| N10 | C9 | H92C | 109.9° | 109.6° |
| C11 | N10 | C23 | 108.4° | 110.9° |
| N10 | C11 | C12 | 108.8° | 108.8° |
| N10 | C11 | H11 | 109.4° | 109.8° |
| N10 | C23 | C24 | 109.8° | 109.5° |
| N10 | C23 | H231 | 109.4° | 109.4° |
| N10 | C23 | H232 | 109.4° | 109.5° |
| C11 | C12 | C13 | 117.3° | 119.8° |
| C11 | C12 | C17 | 121.8° | 119.8° |
| C12 | C11 | H11 | 109.1° | 109.3° |
| C13 | C12 | C17 | 120.9° | 120.3° |
| C12 | C13 | C14 | 120.1° | 120.2° |
| C12 | C13 | H13 | 120.0° | 119.9° |
| C12 | C17 | C16 | 118.7° | 120.2° |
| C12 | C17 | H17 | 120.6° | 119.9° |
| C13 | C14 | C15 | 119.1° | 119.8° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C13 | C14 | H14 | 120.4° | 120.1° |
| C14 | C15 | C16 | 121.7° | 119.7° |
| C14 | C15 | C18 | 118.7° | 120.1° |
| C15 | C14 | H14 | 120.4° | 120.1° |
| C16 | C15 | C18 | 119.5° | 120.2° |
| C15 | C16 | C17 | 119.4° | 119.8° |
| C15 | C16 | H16 | 120.3° | 120.1° |
| C15 | C18 | C19 | 118.8° | 120.0° |
| C15 | C18 | H18 | 120.6° | 120.0° |
| C16 | C17 | H17 | 120.6° | 120.0° |
| C17 | C16 | H16 | 120.3° | 120.0° |
| C18 | C19 | C20 | 110.4° | 120.0° |
| C19 | C18 | H18 | 120.6° | 120.0° |
| C18 | C19 | H19 | 124.8° | 120.0° |
| C19 | C20 | O21 | 114.3° | 120.0° |
| C19 | C20 | O22 | 118.2° | 120.0° |
| C20 | C19 | H19 | 124.8° | 120.0° |
| O21 | C20 | O22 | 127.3° | 120.0° |
| C20 | O21 | H21 | 109.5° | 114.0° |
| C23 | C24 | C25 | 114.6° | 109.5° |
| C23 | C24 | C26 | 113.0° | 109.4° |
| C24 | C23 | H231 | 109.4° | 109.5° |
| C24 | C23 | H232 | 109.4° | 109.5° |
| C23 | C24 | H24 | 106.3° | 109.5° |
| C25 | C24 | C26 | 109.4° | 109.5° |
| C25 | C24 | H24 | 106.4° | 109.5° |
| C24 | C25 | H251 | 109.5° | 109.4° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C25 | H253 | 109.5° | 109.4° |
| C26 | C24 | H24 | 106.5° | 109.4° |
| C24 | C26 | H261 | 109.5° | 109.5° |
| C24 | C26 | H262 | 109.5° | 109.4° |
| C24 | C26 | H263 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.3° |
| H91C | C9 | H92C | 109.5° | 109.8° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 177.5° | 179.7° |
| C1 | C2 | C3 | C4 | 179.0° | 179.9° |
| C1 | C2 | C3 | O27 | 0.2° | 0.1° |
| C1 | C2 | C7 | C6 | 179.0° | 179.6° |
| C1 | C2 | C7 | C8 | 2.9° | 0.4° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C2 | C3 | C4 | O27 | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.2° |
| C3 | C2 | C7 | C6 | 1.4° | 0.7° |
| C3 | C2 | C7 | C8 | 179.5° | 179.4° |
| C3 | C2 | C1 | H11C | 91.3° | 90.0° |
| C3 | C2 | C1 | H12C | 148.8° | 150.0° |
| C3 | C2 | C1 | H13C | 28.7° | 30.0° |
| C2 | C3 | C4 | H4 | 178.9° | 179.9° |
| C2 | C3 | O27 | H27 | 180.0° | 89.9° |
| C7 | C2 | C3 | C4 | 1.4° | 0.2° |
| C7 | C2 | C3 | O27 | 177.7° | 179.8° |
| C2 | C7 | C6 | C5 | 1.0° | 0.9° |
| C2 | C7 | C6 | C8 | 178.0° | 179.9° |
| C2 | C7 | C6 | C11 | 178.5° | 179.2° |
| C2 | C7 | C8 | C9 | 155.0° | 163.0° |
| C7 | C2 | C1 | H11C | 91.1° | 90.3° |
| C7 | C2 | C1 | H12C | 28.9° | 29.7° |
| C7 | C2 | C1 | H13C | 148.9° | 149.7° |
| C2 | C7 | C8 | H81C | 85.1° | 76.8° |
| C2 | C7 | C8 | H82C | 35.2° | 42.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C4 | C3 | O27 | H27 | 0.8° | 90.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| O27 | C3 | C4 | C5 | 178.1° | 179.9° |
| O27 | C3 | C4 | H4 | 1.9° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.5° |
| C4 | C5 | C6 | C11 | 178.3° | 179.5° |
| C5 | C6 | C7 | C11 | 177.5° | 180.0° |
| C5 | C6 | C7 | C8 | 179.1° | 179.2° |
| C5 | C6 | C11 | N10 | 173.4° | 161.9° |
| C5 | C6 | C11 | C12 | 53.4° | 42.3° |
| C6 | C5 | C4 | H4 | 179.2° | 180.0° |
| C5 | C6 | C11 | H11 | 65.0° | 77.3° |
| C6 | C7 | C8 | C9 | 23.0° | 16.9° |
| C7 | C6 | C11 | N10 | 4.1° | 18.1° |
| C7 | C6 | C11 | C12 | 124.1° | 137.7° |
| C7 | C6 | C5 | H5 | 179.3° | 179.5° |
| C7 | C6 | C11 | H11 | 117.6° | 102.8° |
| C6 | C7 | C8 | H81C | 96.9° | 103.2° |
| C6 | C7 | C8 | H82C | 142.8° | 137.0° |
| C11 | C6 | C7 | C8 | 3.5° | 0.7° |
| C6 | C11 | N10 | C9 | 39.5° | 53.0° |
| C6 | C11 | N10 | C12 | 119.3° | 119.9° |
| C6 | C11 | N10 | H11 | 121.5° | 120.5° |
| C6 | C11 | N10 | C23 | 170.8° | 176.2° |
| C6 | C11 | C12 | H11 | 118.4° | 119.5° |
| C6 | C11 | C12 | C13 | 127.7° | 100.0° |
| C6 | C11 | C12 | C17 | 53.3° | 79.8° |
| C11 | C6 | C5 | H5 | 1.7° | 0.4° |
| C7 | C8 | C9 | H81C | 119.9° | 120.2° |
| C7 | C8 | C9 | H82C | 119.9° | 120.2° |
| C7 | C8 | C9 | N10 | 55.9° | 50.5° |
| C7 | C8 | H81C | H82C | 120.4° | 119.8° |
| C7 | C8 | C9 | H91C | 175.7° | 170.2° |
| C7 | C8 | C9 | H92C | 63.8° | 69.2° |
| C8 | C9 | N10 | H91C | 119.7° | 119.7° |
| C8 | C9 | N10 | H92C | 119.7° | 119.7° |
| C8 | C9 | N10 | C11 | 67.1° | 71.5° |
| C8 | C9 | N10 | C23 | 166.2° | 165.3° |
| C9 | C8 | H81C | H82C | 120.3° | 119.7° |
| C8 | C9 | H91C | H92C | 120.7° | 120.5° |
| C9 | N10 | C11 | C23 | 131.3° | 123.2° |
| C9 | N10 | C11 | C12 | 158.8° | 172.9° |
| C9 | N10 | C23 | C24 | 75.8° | 75.5° |
| C9 | N10 | C11 | H11 | 82.0° | 67.5° |
| N10 | C9 | C8 | H81C | 64.0° | 69.7° |
| N10 | C9 | C8 | H82C | 175.8° | 170.6° |
| N10 | C9 | H91C | H92C | 120.7° | 120.5° |
| C9 | N10 | C23 | H231 | 44.2° | 44.5° |
| C9 | N10 | C23 | H232 | 164.2° | 164.5° |
| N10 | C11 | C12 | H11 | 119.3° | 119.9° |
| N10 | C11 | C12 | C13 | 110.0° | 139.4° |
| N10 | C11 | C12 | C17 | 69.0° | 40.8° |
| C11 | N10 | C23 | C24 | 155.6° | 161.9° |
| C11 | N10 | C9 | H91C | 173.2° | 168.8° |
| C11 | N10 | C9 | H92C | 52.7° | 48.2° |
| C11 | N10 | C23 | H231 | 84.4° | 78.1° |
| C11 | N10 | C23 | H232 | 35.5° | 41.9° |
| C23 | N10 | C11 | C12 | 69.9° | 63.9° |
| N10 | C23 | C24 | H231 | 120.0° | 120.0° |
| N10 | C23 | C24 | H232 | 120.1° | 120.0° |
| N10 | C23 | C24 | C25 | 58.8° | 174.7° |
| N10 | C23 | C24 | C26 | 174.9° | 65.3° |
| C23 | N10 | C11 | H11 | 49.3° | 55.7° |
| C23 | N10 | C9 | H91C | 46.5° | 45.6° |
| C23 | N10 | C9 | H92C | 74.0° | 75.0° |
| N10 | C23 | H231 | H232 | 119.9° | 120.0° |
| N10 | C23 | C24 | H24 | 58.4° | 54.7° |
| C11 | C12 | C13 | C17 | 179.1° | 179.8° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C17 | C16 | 178.8° | 179.7° |
| C11 | C12 | C13 | H13 | 0.8° | 0.0° |
| C11 | C12 | C17 | H17 | 1.2° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C17 | C16 | 2.2° | 0.5° |
| C13 | C12 | C11 | H11 | 9.3° | 19.5° |
| C13 | C12 | C17 | H17 | 177.8° | 179.7° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| C17 | C12 | C13 | C14 | 1.7° | 0.3° |
| C12 | C17 | C16 | C15 | 0.5° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C17 | C12 | C11 | H11 | 171.7° | 160.8° |
| C17 | C12 | C13 | H13 | 178.3° | 179.8° |
| C12 | C17 | C16 | H16 | 179.5° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.2° | 0.0° |
| C13 | C14 | C15 | C18 | 179.0° | 180.0° |
| C14 | C15 | C16 | C18 | 176.8° | 179.9° |
| C14 | C15 | C16 | C17 | 1.7° | 0.3° |
| C14 | C15 | C18 | C19 | 148.9° | 180.0° |
| C15 | C14 | C13 | H13 | 179.5° | 180.0° |
| C14 | C15 | C16 | H16 | 178.3° | 180.0° |
| C14 | C15 | C18 | H18 | 31.1° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | C18 | C19 | 34.2° | 0.1° |
| C15 | C16 | C17 | H17 | 179.5° | 179.7° |
| C16 | C15 | C14 | H14 | 177.8° | 180.0° |
| C16 | C15 | C18 | H18 | 145.8° | 180.0° |
| C18 | C15 | C16 | C17 | 178.5° | 179.8° |
| C15 | C18 | C19 | H18 | 180.0° | 179.9° |
| C15 | C18 | C19 | C20 | 178.2° | 180.0° |
| C18 | C15 | C14 | H14 | 0.9° | 0.1° |
| C18 | C15 | C16 | H16 | 1.5° | 0.1° |
| C15 | C18 | C19 | H19 | 1.8° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | O21 | 12.2° | 179.9° |
| C18 | C19 | C20 | O22 | 172.9° | 0.0° |
| C19 | C20 | O21 | O22 | 174.4° | 180.0° |
| C20 | C19 | C18 | H18 | 1.8° | 0.1° |
| C19 | C20 | O21 | H21 | 174.3° | 180.0° |
| O21 | C20 | C19 | H19 | 167.8° | 0.0° |
| O22 | C20 | C19 | H19 | 7.1° | 179.9° |
| O22 | C20 | O21 | H21 | 0.0° | 0.0° |
| C23 | C24 | C25 | C26 | 128.1° | 120.0° |
| C23 | C24 | C25 | H24 | 117.1° | 120.1° |
| C23 | C24 | C26 | H24 | 116.4° | 120.0° |
| C24 | C23 | H231 | H232 | 119.9° | 120.0° |
| C23 | C24 | C25 | H251 | 180.0° | 64.9° |
| C23 | C24 | C25 | H252 | 60.0° | 175.1° |
| C23 | C24 | C25 | H253 | 60.0° | 55.1° |
| C23 | C24 | C26 | H261 | 180.0° | 60.0° |
| C23 | C24 | C26 | H262 | 60.0° | 180.0° |
| C23 | C24 | C26 | H263 | 60.0° | 60.0° |
| C25 | C24 | C26 | H24 | 114.6° | 120.0° |
| C25 | C24 | C23 | H231 | 178.8° | 54.7° |
| C25 | C24 | C23 | H232 | 61.2° | 65.3° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H253 | 120.0° | 119.9° |
| C24 | C25 | H252 | H253 | 120.0° | 120.0° |
| C25 | C24 | C26 | H261 | 51.0° | 179.9° |
| C25 | C24 | C26 | H262 | 171.0° | 59.9° |
| C25 | C24 | C26 | H263 | 69.0° | 60.0° |
| C26 | C24 | C23 | H231 | 54.9° | 174.8° |
| C26 | C24 | C23 | H232 | 65.1° | 54.8° |
| C26 | C24 | C25 | H251 | 51.8° | 55.1° |
| C26 | C24 | C25 | H252 | 68.2° | 64.9° |
| C26 | C24 | C25 | H253 | 171.8° | 175.1° |
| C24 | C26 | H261 | H262 | 120.0° | 120.0° |
| C24 | C26 | H261 | H263 | 120.0° | 120.0° |
| C24 | C26 | H262 | H263 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.7° | 0.0° |
| H81C | C8 | C9 | H91C | 55.8° | 50.0° |
| H81C | C8 | C9 | H92C | 176.3° | 170.6° |
| H82C | C8 | C9 | H91C | 64.5° | 69.7° |
| H82C | C8 | C9 | H92C | 56.0° | 50.9° |
| H231 | C23 | C24 | H24 | 61.7° | 65.3° |
| H232 | C23 | C24 | H24 | 178.4° | 174.7° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
| H17 | C17 | C16 | H16 | 0.5° | 0.0° |
| H18 | C18 | C19 | H19 | 178.2° | 180.0° |
| H24 | C24 | C25 | H251 | 62.9° | 175.1° |
| H24 | C24 | C25 | H252 | 177.1° | 55.1° |
| H24 | C24 | C25 | H253 | 57.1° | 65.0° |
| H24 | C24 | C26 | H261 | 63.7° | 60.0° |
| H24 | C24 | C26 | H262 | 56.4° | 60.0° |
| H24 | C24 | C26 | H263 | 176.4° | 180.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
