Q27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.42Å | 1.49Å | Aromatic |
| C1 | N11 | sing | 1.38Å | 1.34Å | |
| N2 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | N12 | sing | 1.38Å | 1.37Å | |
| N4 | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.47Å | Aromatic |
| C5 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.47Å | Aromatic |
| C8 | C14 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.39Å | 1.47Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.48Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | O24 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.42Å | 1.48Å | Aromatic |
| C18 | C23 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.41Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.44Å | |
| C25 | C26 | sing | 1.53Å | 1.50Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1B | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | 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 | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 117.5° | 118.4° |
| N2 | C1 | N11 | 122.7° | 120.8° |
| C1 | N2 | C3 | 122.9° | 121.4° |
| C6 | C1 | N11 | 119.7° | 120.8° |
| C1 | C6 | C5 | 116.8° | 118.2° |
| C1 | C6 | C10 | 120.3° | 121.8° |
| C1 | N11 | HN11 | 109.5° | 120.0° |
| C1 | N11 | HN1A | 109.5° | 120.0° |
| N2 | C3 | N4 | 122.2° | 122.8° |
| N2 | C3 | N12 | 120.1° | 118.6° |
| N4 | C3 | N12 | 117.7° | 118.7° |
| C3 | N4 | C5 | 121.0° | 120.4° |
| C3 | N12 | HN12 | 109.5° | 120.1° |
| C3 | N12 | HN1B | 109.5° | 119.9° |
| N4 | C5 | C6 | 119.5° | 118.8° |
| N4 | C5 | C7 | 121.2° | 121.7° |
| C6 | C5 | C7 | 119.3° | 119.5° |
| C5 | C6 | C10 | 122.9° | 120.0° |
| C5 | C7 | C8 | 118.0° | 119.4° |
| C5 | C7 | H7 | 121.0° | 120.4° |
| C6 | C10 | C9 | 117.8° | 119.9° |
| C6 | C10 | H10 | 121.1° | 120.1° |
| C7 | C8 | C9 | 122.7° | 120.6° |
| C7 | C8 | C14 | 120.6° | 119.8° |
| C8 | C7 | H7 | 121.0° | 120.2° |
| C9 | C8 | C14 | 116.6° | 119.7° |
| C8 | C9 | C10 | 119.3° | 120.7° |
| C8 | C9 | C13 | 122.1° | 119.7° |
| C8 | C14 | C15 | 123.9° | 120.4° |
| C8 | C14 | C19 | 115.4° | 120.4° |
| C10 | C9 | C13 | 118.6° | 119.6° |
| C9 | C10 | H10 | 121.1° | 120.1° |
| C9 | C13 | H13 | 109.5° | 109.5° |
| C9 | C13 | H13A | 109.5° | 109.5° |
| C9 | C13 | H13B | 109.5° | 109.4° |
| C15 | C14 | C19 | 120.7° | 119.3° |
| C14 | C15 | C16 | 118.4° | 120.5° |
| C14 | C15 | O24 | 117.0° | 119.7° |
| C14 | C19 | C18 | 117.0° | 119.3° |
| C14 | C19 | C20 | 122.0° | 121.2° |
| C16 | C15 | O24 | 124.6° | 119.7° |
| C15 | C16 | C17 | 121.2° | 121.1° |
| C15 | C16 | H16 | 119.4° | 119.5° |
| C15 | O24 | C25 | 120.1° | 117.0° |
| C16 | C17 | C18 | 123.4° | 120.1° |
| C17 | C16 | H16 | 119.4° | 119.4° |
| C16 | C17 | H17 | 118.3° | 119.9° |
| C17 | C18 | C19 | 119.3° | 119.6° |
| C17 | C18 | C23 | 123.9° | 121.1° |
| C18 | C17 | H17 | 118.3° | 119.9° |
| C19 | C18 | C23 | 116.7° | 119.2° |
| C18 | C19 | C20 | 121.0° | 119.5° |
| C18 | C23 | C22 | 120.8° | 119.7° |
| C18 | C23 | H23 | 119.6° | 120.1° |
| C19 | C20 | C21 | 120.1° | 119.7° |
| C19 | C20 | H20 | 119.9° | 120.2° |
| C20 | C21 | C22 | 119.4° | 121.0° |
| C21 | C20 | H20 | 119.9° | 120.1° |
| C20 | C21 | H21 | 120.3° | 119.6° |
| C21 | C22 | C23 | 121.9° | 120.9° |
| C22 | C21 | H21 | 120.3° | 119.5° |
| C21 | C22 | H22 | 119.1° | 119.6° |
| C23 | C22 | H22 | 119.1° | 119.5° |
| C22 | C23 | H23 | 119.6° | 120.2° |
| O24 | C25 | C26 | 110.4° | 109.5° |
| O24 | C25 | H25 | 109.2° | 109.4° |
| O24 | C25 | H25A | 109.1° | 109.4° |
| C26 | C25 | H25 | 109.2° | 109.5° |
| C26 | C25 | H25A | 109.2° | 109.5° |
| C25 | C26 | H26 | 109.5° | 109.5° |
| C25 | C26 | H26A | 109.5° | 109.5° |
| C25 | C26 | H26B | 109.5° | 109.4° |
| HN11 | N11 | HN1A | 109.5° | 120.0° |
| HN12 | N12 | HN1B | 109.5° | 120.0° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.8° | 109.4° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | N11 | 178.9° | 179.8° |
| C1 | N2 | C3 | N4 | 0.7° | 0.1° |
| C1 | N2 | C3 | N12 | 179.9° | 180.0° |
| N2 | C1 | C6 | C5 | 0.6° | 0.0° |
| N2 | C1 | C6 | C10 | 178.8° | 179.9° |
| N2 | C1 | N11 | HN11 | 0.0° | 0.1° |
| N2 | C1 | N11 | HN1A | 120.0° | 179.9° |
| C6 | C1 | N2 | C3 | 0.3° | 0.1° |
| C1 | C6 | C5 | N4 | 0.0° | 0.1° |
| C1 | C6 | C5 | C10 | 179.4° | 179.9° |
| C1 | C6 | C5 | C7 | 178.8° | 180.0° |
| C1 | C6 | C10 | C9 | 179.3° | 180.0° |
| C1 | C6 | C10 | H10 | 0.7° | 0.1° |
| C6 | C1 | N11 | HN11 | 178.8° | 179.7° |
| C6 | C1 | N11 | HN1A | 58.8° | 0.3° |
| N11 | C1 | N2 | C3 | 178.5° | 179.7° |
| N11 | C1 | C6 | C5 | 178.2° | 179.8° |
| N11 | C1 | C6 | C10 | 2.3° | 0.3° |
| C1 | N11 | HN11 | HN1A | 120.0° | 180.0° |
| N2 | C3 | N4 | N12 | 179.5° | 179.9° |
| N2 | C3 | N4 | C5 | 1.3° | 0.1° |
| N2 | C3 | N12 | HN12 | 0.0° | 0.1° |
| N2 | C3 | N12 | HN1B | 120.0° | 180.0° |
| C3 | N4 | C5 | C6 | 0.9° | 0.0° |
| C3 | N4 | C5 | C7 | 177.9° | 179.9° |
| N4 | C3 | N12 | HN12 | 179.5° | 180.0° |
| N4 | C3 | N12 | HN1B | 60.5° | 0.1° |
| N12 | C3 | N4 | C5 | 179.2° | 179.9° |
| C3 | N12 | HN12 | HN1B | 120.0° | 179.9° |
| N4 | C5 | C6 | C7 | 178.8° | 179.9° |
| N4 | C5 | C6 | C10 | 179.4° | 180.0° |
| N4 | C5 | C7 | C8 | 179.8° | 179.9° |
| N4 | C5 | C7 | H7 | 0.1° | 0.0° |
| C6 | C5 | C7 | C8 | 1.4° | 0.0° |
| C5 | C6 | C10 | C9 | 0.1° | 0.1° |
| C6 | C5 | C7 | H7 | 178.7° | 180.0° |
| C5 | C6 | C10 | H10 | 179.9° | 180.0° |
| C7 | C5 | C6 | C10 | 0.6° | 0.1° |
| C5 | C7 | C8 | H7 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 1.8° | 0.1° |
| C5 | C7 | C8 | C14 | 178.2° | 180.0° |
| C6 | C10 | C9 | C8 | 0.4° | 0.1° |
| C6 | C10 | C9 | H10 | 180.0° | 179.9° |
| C6 | C10 | C9 | C13 | 179.3° | 179.9° |
| C7 | C8 | C9 | C14 | 176.6° | 179.9° |
| C7 | C8 | C9 | C10 | 1.3° | 0.0° |
| C7 | C8 | C9 | C13 | 179.9° | 179.9° |
| C7 | C8 | C14 | C15 | 110.6° | 90.0° |
| C7 | C8 | C14 | C19 | 72.4° | 90.2° |
| C8 | C9 | C10 | C13 | 178.9° | 180.0° |
| C9 | C8 | C14 | C15 | 72.8° | 90.1° |
| C9 | C8 | C14 | C19 | 104.3° | 89.7° |
| C9 | C8 | C7 | H7 | 178.2° | 180.0° |
| C8 | C9 | C10 | H10 | 179.6° | 179.9° |
| C8 | C9 | C13 | H13 | 90.6° | 89.9° |
| C8 | C9 | C13 | H13A | 149.4° | 150.0° |
| C8 | C9 | C13 | H13B | 29.3° | 30.0° |
| C14 | C8 | C9 | C10 | 177.9° | 179.9° |
| C14 | C8 | C9 | C13 | 3.3° | 0.1° |
| C8 | C14 | C15 | C19 | 176.9° | 179.8° |
| C8 | C14 | C15 | C16 | 177.7° | 180.0° |
| C8 | C14 | C15 | O24 | 0.8° | 0.1° |
| C8 | C14 | C19 | C18 | 179.0° | 179.7° |
| C8 | C14 | C19 | C20 | 1.9° | 0.1° |
| C14 | C8 | C7 | H7 | 1.8° | 0.1° |
| C10 | C9 | C13 | H13 | 90.6° | 90.1° |
| C10 | C9 | C13 | H13A | 29.5° | 30.0° |
| C10 | C9 | C13 | H13B | 149.5° | 150.0° |
| C13 | C9 | C10 | H10 | 0.7° | 0.1° |
| C9 | C13 | H13 | H13A | 120.0° | 120.1° |
| C9 | C13 | H13 | H13B | 120.0° | 119.9° |
| C9 | C13 | H13A | H13B | 120.0° | 120.0° |
| C14 | C15 | C16 | O24 | 178.4° | 179.9° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C14 | C19 | C18 | 1.9° | 0.5° |
| C15 | C14 | C19 | C20 | 179.0° | 179.7° |
| C14 | C15 | O24 | C25 | 159.7° | 180.0° |
| C14 | C15 | C16 | H16 | 179.3° | 179.9° |
| C19 | C14 | C15 | C16 | 0.9° | 0.2° |
| C19 | C14 | C15 | O24 | 177.7° | 179.7° |
| C14 | C19 | C18 | C17 | 1.4° | 0.5° |
| C14 | C19 | C18 | C20 | 179.1° | 179.8° |
| C14 | C19 | C18 | C23 | 179.0° | 179.7° |
| C14 | C19 | C20 | C21 | 179.0° | 180.0° |
| C14 | C19 | C20 | H20 | 1.0° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C16 | C15 | O24 | C25 | 18.7° | 0.0° |
| C15 | C16 | C17 | H17 | 178.9° | 180.0° |
| O24 | C15 | C16 | C17 | 179.1° | 180.0° |
| C15 | O24 | C25 | C26 | 122.1° | 179.9° |
| O24 | C15 | C16 | H16 | 0.9° | 0.0° |
| C15 | O24 | C25 | H25 | 117.9° | 60.0° |
| C15 | O24 | C25 | H25A | 2.1° | 59.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C16 | C17 | C18 | C23 | 179.5° | 180.0° |
| C17 | C18 | C19 | C23 | 179.5° | 179.8° |
| C17 | C18 | C19 | C20 | 179.4° | 179.7° |
| C17 | C18 | C23 | C22 | 179.5° | 179.1° |
| C18 | C17 | C16 | H16 | 178.9° | 180.0° |
| C17 | C18 | C23 | H23 | 0.5° | 0.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C23 | C22 | 0.0° | 0.6° |
| C19 | C18 | C17 | H17 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| C19 | C18 | C23 | H23 | 180.0° | 179.7° |
| C23 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.9° |
| C18 | C23 | C22 | H23 | 180.0° | 179.1° |
| C23 | C18 | C17 | H17 | 0.5° | 0.0° |
| C18 | C23 | C22 | H22 | 179.9° | 179.6° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.6° |
| C20 | C21 | C22 | H22 | 179.9° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.5° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| C23 | C22 | C21 | H21 | 179.9° | 179.4° |
| O24 | C25 | C26 | H25 | 120.0° | 120.0° |
| O24 | C25 | C26 | H25A | 120.0° | 120.0° |
| O24 | C25 | H25 | H25A | 119.6° | 119.9° |
| O24 | C25 | C26 | H26 | 180.0° | 180.0° |
| O24 | C25 | C26 | H26A | 60.0° | 60.0° |
| O24 | C25 | C26 | H26B | 60.0° | 60.0° |
| C26 | C25 | H25 | H25A | 119.6° | 120.0° |
| C25 | C26 | H26 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26B | 120.0° | 120.0° |
| C25 | C26 | H26A | H26B | 120.0° | 119.9° |
| H13 | C13 | H13A | H13B | 119.9° | 120.0° |
| H16 | C16 | C17 | H17 | 1.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.5° |
| H25 | C25 | C26 | H26 | 60.0° | 60.0° |
| H25 | C25 | C26 | H26A | 180.0° | 180.0° |
| H25 | C25 | C26 | H26B | 60.0° | 60.0° |
| H25A | C25 | C26 | H26 | 60.0° | 60.0° |
| H25A | C25 | C26 | H26A | 60.0° | 60.0° |
| H25A | C25 | C26 | H26B | 180.0° | 180.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
