Q05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.34Å | |
| C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.34Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O09 | sing | 1.36Å | 1.37Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | F23 | sing | 1.35Å | 1.35Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| N18 | H9 | sing | 1.01Å | 1.00Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| N02 | H19 | sing | 0.97Å | 1.00Å | |
| N02 | H20 | sing | 0.97Å | 1.00Å | |
| C03 | H21 | sing | 1.08Å | 1.08Å | |
| C05 | H22 | sing | 1.08Å | 1.08Å | |
| C07 | H23 | sing | 1.09Å | 1.10Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å | |
| C07 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 122.5° | 120.8° |
| C07 | C04 | C05 | 118.8° | 120.7° |
| C04 | C07 | H23 | 109.5° | 109.5° |
| C04 | C07 | H24 | 109.5° | 109.5° |
| C04 | C07 | H25 | 109.5° | 109.5° |
| C03 | C04 | C05 | 118.7° | 118.5° |
| C04 | C03 | C02 | 118.9° | 119.1° |
| C04 | C03 | H21 | 120.6° | 120.4° |
| C04 | C05 | C06 | 120.3° | 119.3° |
| C04 | C05 | H22 | 119.8° | 120.3° |
| C03 | C02 | N02 | 122.3° | 119.7° |
| C03 | C02 | N01 | 121.3° | 120.6° |
| C02 | C03 | H21 | 120.5° | 120.5° |
| C05 | C06 | N01 | 120.1° | 120.9° |
| C05 | C06 | C08 | 121.0° | 119.6° |
| C06 | C05 | H22 | 119.9° | 120.4° |
| N02 | C02 | N01 | 116.3° | 119.7° |
| C02 | N02 | H19 | 109.5° | 120.0° |
| C02 | N02 | H20 | 109.5° | 120.0° |
| C02 | N01 | C06 | 120.6° | 121.6° |
| N01 | C06 | C08 | 118.9° | 119.6° |
| C06 | C08 | O09 | 108.9° | 109.5° |
| C06 | C08 | H17 | 109.6° | 109.5° |
| C06 | C08 | H18 | 109.6° | 109.5° |
| C12 | C13 | C14 | 121.0° | 120.0° |
| C13 | C12 | C11 | 120.2° | 119.9° |
| C12 | C13 | H14 | 119.5° | 120.0° |
| C13 | C12 | H15 | 119.9° | 120.0° |
| C13 | C14 | C15 | 118.1° | 120.2° |
| C13 | C14 | H13 | 120.9° | 119.9° |
| C14 | C13 | H14 | 119.5° | 120.0° |
| C12 | C11 | O09 | 119.1° | 120.0° |
| C12 | C11 | C16 | 119.0° | 119.9° |
| C11 | C12 | H15 | 119.9° | 120.1° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C14 | C15 | C17 | 120.4° | 120.0° |
| C15 | C14 | H13 | 120.9° | 119.9° |
| O09 | C11 | C16 | 121.9° | 120.1° |
| C11 | O09 | C08 | 124.4° | 117.0° |
| C11 | C16 | C15 | 120.9° | 120.0° |
| C11 | C16 | H16 | 119.6° | 120.1° |
| O09 | C08 | H17 | 109.6° | 109.5° |
| O09 | C08 | H18 | 109.6° | 109.5° |
| C16 | C15 | C17 | 118.8° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C15 | C17 | N18 | 104.0° | 109.5° |
| C15 | C17 | H11 | 110.8° | 109.5° |
| C15 | C17 | H12 | 110.8° | 109.5° |
| C17 | N18 | C19 | 121.7° | 111.0° |
| C17 | N18 | H9 | 106.3° | 110.9° |
| N18 | C17 | H11 | 110.8° | 109.5° |
| N18 | C17 | H12 | 110.8° | 109.5° |
| C21 | C20 | C19 | 113.9° | 109.5° |
| C20 | C21 | C22 | 120.8° | 120.0° |
| C20 | C21 | C26 | 120.1° | 120.0° |
| C21 | C20 | H5 | 108.3° | 109.5° |
| C21 | C20 | H6 | 108.3° | 109.5° |
| C20 | C19 | N18 | 114.7° | 109.5° |
| C19 | C20 | H5 | 108.4° | 109.4° |
| C19 | C20 | H6 | 108.3° | 109.5° |
| C20 | C19 | H7 | 108.1° | 109.5° |
| C20 | C19 | H8 | 108.2° | 109.5° |
| N18 | C19 | H7 | 108.2° | 109.4° |
| N18 | C19 | H8 | 108.1° | 109.5° |
| C19 | N18 | H9 | 106.3° | 111.1° |
| C22 | C21 | C26 | 119.2° | 120.0° |
| C21 | C22 | C23 | 120.9° | 120.0° |
| C21 | C22 | H3 | 119.5° | 120.1° |
| C21 | C26 | C25 | 120.0° | 120.1° |
| C21 | C26 | H4 | 120.0° | 120.0° |
| C22 | C23 | F23 | 119.5° | 120.0° |
| C22 | C23 | C24 | 119.8° | 119.9° |
| C23 | C22 | H3 | 119.6° | 119.9° |
| C26 | C25 | C24 | 120.7° | 120.0° |
| C26 | C25 | H2 | 119.7° | 120.0° |
| C25 | C26 | H4 | 120.0° | 119.9° |
| F23 | C23 | C24 | 120.7° | 120.0° |
| C23 | C24 | C25 | 119.4° | 120.0° |
| C23 | C24 | H1 | 120.3° | 120.0° |
| C25 | C24 | H1 | 120.3° | 120.0° |
| C24 | C25 | H2 | 119.6° | 120.0° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H17 | C08 | H18 | 109.5° | 109.4° |
| H19 | N02 | H20 | 109.5° | 120.0° |
| H23 | C07 | H24 | 109.4° | 109.5° |
| H23 | C07 | H25 | 109.5° | 109.4° |
| H24 | C07 | H25 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 177.8° | 179.8° |
| C07 | C04 | C03 | C02 | 179.8° | 180.0° |
| C07 | C04 | C05 | C06 | 180.0° | 179.8° |
| C07 | C04 | C03 | H21 | 0.2° | 0.0° |
| C07 | C04 | C05 | H22 | 0.0° | 0.1° |
| C04 | C07 | H23 | H24 | 120.0° | 120.0° |
| C04 | C07 | H23 | H25 | 120.0° | 120.0° |
| C04 | C07 | H24 | H25 | 120.0° | 120.0° |
| C04 | C03 | C02 | H21 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 2.2° | 0.4° |
| C04 | C03 | C02 | N02 | 178.0° | 179.9° |
| C04 | C03 | C02 | N01 | 0.3° | 0.0° |
| C03 | C04 | C05 | H22 | 177.8° | 179.9° |
| C03 | C04 | C07 | H23 | 91.2° | 90.0° |
| C03 | C04 | C07 | H24 | 148.8° | 150.0° |
| C03 | C04 | C07 | H25 | 28.8° | 30.0° |
| C05 | C04 | C03 | C02 | 2.0° | 0.2° |
| C04 | C05 | C06 | H22 | 180.0° | 179.6° |
| C04 | C05 | C06 | N01 | 0.0° | 0.5° |
| C04 | C05 | C06 | C08 | 178.8° | 179.8° |
| C05 | C04 | C03 | H21 | 177.9° | 179.8° |
| C05 | C04 | C07 | H23 | 91.0° | 89.8° |
| C05 | C04 | C07 | H24 | 29.0° | 30.2° |
| C05 | C04 | C07 | H25 | 148.9° | 150.2° |
| C03 | C02 | N02 | N01 | 177.8° | 179.9° |
| C03 | C02 | N01 | C06 | 2.6° | 0.1° |
| C03 | C02 | N02 | H19 | 177.8° | 180.0° |
| C03 | C02 | N02 | H20 | 57.7° | 0.1° |
| C05 | C06 | N01 | C02 | 2.4° | 0.3° |
| C05 | C06 | N01 | C08 | 178.8° | 179.7° |
| C05 | C06 | C08 | O09 | 25.6° | 0.3° |
| C05 | C06 | C08 | H17 | 94.3° | 120.3° |
| C05 | C06 | C08 | H18 | 145.5° | 119.8° |
| N02 | C02 | N01 | C06 | 179.6° | 180.0° |
| C02 | N02 | H19 | H20 | 120.0° | 179.9° |
| N02 | C02 | C03 | H21 | 2.0° | 0.1° |
| C02 | N01 | C06 | C08 | 178.7° | 180.0° |
| N01 | C02 | N02 | H19 | 0.0° | 0.1° |
| N01 | C02 | N02 | H20 | 120.0° | 180.0° |
| N01 | C02 | C03 | H21 | 179.7° | 179.9° |
| N01 | C06 | C08 | O09 | 155.6° | 180.0° |
| N01 | C06 | C08 | H17 | 84.5° | 60.0° |
| N01 | C06 | C08 | H18 | 35.7° | 59.9° |
| N01 | C06 | C05 | H22 | 180.0° | 179.9° |
| C06 | C08 | O09 | C11 | 140.1° | 180.0° |
| C06 | C08 | O09 | H17 | 119.9° | 120.0° |
| C06 | C08 | O09 | H18 | 119.9° | 120.0° |
| C06 | C08 | H17 | H18 | 120.3° | 120.0° |
| C08 | C06 | C05 | H22 | 1.2° | 0.2° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C13 | C12 | C11 | O09 | 179.9° | 179.9° |
| C13 | C12 | C11 | C16 | 1.3° | 0.0° |
| C12 | C13 | C14 | H13 | 179.4° | 180.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.1° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C13 | C14 | C15 | C17 | 178.8° | 179.7° |
| C14 | C13 | C12 | H15 | 179.1° | 179.9° |
| C12 | C11 | O09 | C16 | 178.8° | 180.0° |
| C12 | C11 | O09 | C08 | 163.8° | 0.0° |
| C12 | C11 | C16 | C15 | 1.4° | 0.0° |
| C11 | C12 | C13 | H14 | 179.1° | 180.0° |
| C12 | C11 | C16 | H16 | 178.6° | 179.7° |
| C14 | C15 | C16 | C11 | 1.2° | 0.0° |
| C14 | C15 | C16 | C17 | 178.0° | 179.8° |
| C14 | C15 | C17 | N18 | 95.1° | 89.8° |
| C14 | C15 | C17 | H11 | 24.0° | 150.2° |
| C14 | C15 | C17 | H12 | 145.7° | 30.3° |
| C15 | C14 | C13 | H14 | 179.4° | 180.0° |
| C14 | C15 | C16 | H16 | 178.8° | 179.8° |
| O09 | C11 | C16 | C15 | 179.9° | 180.0° |
| O09 | C11 | C12 | H15 | 0.1° | 0.1° |
| O09 | C11 | C16 | H16 | 0.2° | 0.2° |
| C11 | O09 | C08 | H17 | 20.2° | 60.0° |
| C11 | O09 | C08 | H18 | 100.0° | 60.0° |
| C16 | C11 | O09 | C08 | 17.4° | 180.0° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | C17 | 179.2° | 179.7° |
| C16 | C11 | C12 | H15 | 178.7° | 180.0° |
| O09 | C08 | H17 | H18 | 120.2° | 120.0° |
| C16 | C15 | C17 | N18 | 82.9° | 90.0° |
| C16 | C15 | C17 | H11 | 158.0° | 30.0° |
| C16 | C15 | C17 | H12 | 36.2° | 150.0° |
| C16 | C15 | C14 | H13 | 179.3° | 180.0° |
| C15 | C17 | N18 | H11 | 119.1° | 120.0° |
| C15 | C17 | N18 | H12 | 119.1° | 120.0° |
| C15 | C17 | N18 | C19 | 110.6° | 180.0° |
| C15 | C17 | N18 | H9 | 127.8° | 56.0° |
| C15 | C17 | H11 | H12 | 122.5° | 120.0° |
| C17 | C15 | C14 | H13 | 1.3° | 0.3° |
| C17 | C15 | C16 | H16 | 0.8° | 0.0° |
| C17 | N18 | C19 | C20 | 42.0° | 180.0° |
| C17 | N18 | C19 | H9 | 121.7° | 123.9° |
| C17 | N18 | C19 | H7 | 162.7° | 60.0° |
| C17 | N18 | C19 | H8 | 78.8° | 60.0° |
| N18 | C17 | H11 | H12 | 122.5° | 120.0° |
| C21 | C20 | C19 | H5 | 120.7° | 120.0° |
| C21 | C20 | C19 | H6 | 120.6° | 120.0° |
| C21 | C20 | C19 | N18 | 158.2° | 180.0° |
| C20 | C21 | C22 | C26 | 179.1° | 180.0° |
| C20 | C21 | C22 | C23 | 179.6° | 180.0° |
| C20 | C21 | C26 | C25 | 179.7° | 179.7° |
| C20 | C21 | C22 | H3 | 0.4° | 0.0° |
| C20 | C21 | C26 | H4 | 0.3° | 0.0° |
| C21 | C20 | H5 | H6 | 118.0° | 120.0° |
| C21 | C20 | C19 | H7 | 81.0° | 60.0° |
| C21 | C20 | C19 | H8 | 37.4° | 60.0° |
| C20 | C19 | N18 | H7 | 120.8° | 120.0° |
| C20 | C19 | N18 | H8 | 120.8° | 120.0° |
| C19 | C20 | C21 | C22 | 52.0° | 90.0° |
| C19 | C20 | C21 | C26 | 128.9° | 90.0° |
| C19 | C20 | H5 | H6 | 118.0° | 120.0° |
| C20 | C19 | H7 | H8 | 117.6° | 120.0° |
| C20 | C19 | N18 | H9 | 163.7° | 56.1° |
| N18 | C19 | C20 | H5 | 37.5° | 60.0° |
| N18 | C19 | C20 | H6 | 81.2° | 60.0° |
| N18 | C19 | H7 | H8 | 117.6° | 120.0° |
| C19 | N18 | C17 | H11 | 8.6° | 60.0° |
| C19 | N18 | C17 | H12 | 130.3° | 60.0° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C22 | C21 | C26 | C25 | 0.6° | 0.3° |
| C21 | C22 | C23 | F23 | 179.8° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.3° |
| C22 | C21 | C26 | H4 | 179.4° | 180.0° |
| C22 | C21 | C20 | H5 | 68.7° | 150.0° |
| C22 | C21 | C20 | H6 | 172.7° | 30.0° |
| C26 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C26 | C25 | H4 | 180.0° | 179.7° |
| C21 | C26 | C25 | C24 | 0.4° | 0.3° |
| C21 | C26 | C25 | H2 | 179.6° | 179.8° |
| C26 | C21 | C22 | H3 | 179.5° | 180.0° |
| C26 | C21 | C20 | H5 | 110.4° | 30.0° |
| C26 | C21 | C20 | H6 | 8.3° | 150.0° |
| C22 | C23 | F23 | C24 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 0.0° | 0.2° |
| C22 | C23 | C24 | H1 | 180.0° | 179.7° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H2 | 180.0° | 179.9° |
| C26 | C25 | C24 | H1 | 179.9° | 180.0° |
| F23 | C23 | C24 | C25 | 180.0° | 180.0° |
| F23 | C23 | C24 | H1 | 0.0° | 0.0° |
| F23 | C23 | C22 | H3 | 0.2° | 0.0° |
| C23 | C24 | C25 | H1 | 180.0° | 180.0° |
| C23 | C24 | C25 | H2 | 179.9° | 179.9° |
| C24 | C23 | C22 | H3 | 179.8° | 179.8° |
| C24 | C25 | C26 | H4 | 179.6° | 180.0° |
| H1 | C24 | C25 | H2 | 0.1° | 0.1° |
| H2 | C25 | C26 | H4 | 0.4° | 0.1° |
| H5 | C20 | C19 | H7 | 158.3° | 180.0° |
| H5 | C20 | C19 | H8 | 83.3° | 60.0° |
| H6 | C20 | C19 | H7 | 39.6° | 60.0° |
| H6 | C20 | C19 | H8 | 158.0° | 180.0° |
| H7 | C19 | N18 | H9 | 75.6° | 63.9° |
| H8 | C19 | N18 | H9 | 42.9° | 176.1° |
| H9 | N18 | C17 | H11 | 113.1° | 64.0° |
| H9 | N18 | C17 | H12 | 8.6° | 176.0° |
| H13 | C14 | C13 | H14 | 0.6° | 0.0° |
| H14 | C13 | C12 | H15 | 0.9° | 0.0° |
| H23 | C07 | H24 | H25 | 119.9° | 120.0° |
