DFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.35Å | 1.34Å | |
| C4 | O5 | doub | 1.22Å | 1.24Å | |
| C4 | C6 | sing | 1.46Å | 1.41Å | |
| C6 | C7 | doub | 1.35Å | 1.40Å | |
| C7 | C8 | sing | 1.47Å | 1.42Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.42Å | 1.40Å | Aromatic |
| C11 | C17 | sing | 1.37Å | 1.42Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.33Å | Aromatic |
| N13 | C14 | sing | 1.34Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.37Å | |
| O18 | C19 | sing | 1.43Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C19 | C21 | sing | 1.51Å | 1.55Å | |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | CL23 | sing | 1.74Å | 1.73Å | |
| C22 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.35Å | |
| C24 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | CL29 | sing | 1.74Å | 1.70Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C4 | 123.7° | 120.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H1A | 109.4° | 109.4° |
| N2 | C1 | H1B | 109.5° | 109.5° |
| C1 | N2 | HN2 | 118.1° | 120.0° |
| N2 | C4 | O5 | 125.0° | 120.0° |
| N2 | C4 | C6 | 114.6° | 120.0° |
| C4 | N2 | HN2 | 118.1° | 120.0° |
| O5 | C4 | C6 | 120.4° | 120.0° |
| C4 | C6 | C7 | 125.0° | 120.0° |
| C4 | C6 | H6 | 117.5° | 120.0° |
| C6 | C7 | C8 | 119.1° | 120.0° |
| C7 | C6 | H6 | 117.5° | 120.0° |
| C6 | C7 | H7 | 120.4° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.2° |
| C7 | C8 | C12 | 124.4° | 120.3° |
| C8 | C7 | H7 | 120.4° | 120.0° |
| C9 | C8 | C12 | 115.5° | 119.4° |
| C8 | C9 | C10 | 120.4° | 117.9° |
| C8 | C9 | H9 | 119.8° | 121.1° |
| C8 | C12 | N13 | 123.3° | 121.5° |
| C8 | C12 | H12 | 118.4° | 119.2° |
| C9 | C10 | C11 | 120.2° | 121.1° |
| C9 | C10 | C14 | 120.2° | 119.2° |
| C10 | C9 | H9 | 119.8° | 121.0° |
| C11 | C10 | C14 | 119.6° | 119.7° |
| C10 | C11 | C17 | 119.0° | 119.6° |
| C10 | C11 | H11 | 120.5° | 120.2° |
| C10 | C14 | N13 | 118.8° | 120.2° |
| C10 | C14 | C15 | 121.6° | 119.1° |
| C11 | C17 | C16 | 120.5° | 120.7° |
| C11 | C17 | O18 | 122.7° | 119.6° |
| C17 | C11 | H11 | 120.5° | 120.3° |
| C12 | N13 | C14 | 121.7° | 121.8° |
| N13 | C12 | H12 | 118.3° | 119.3° |
| N13 | C14 | C15 | 119.6° | 120.7° |
| C14 | C15 | C16 | 118.8° | 119.9° |
| C14 | C15 | H15 | 120.6° | 120.1° |
| C15 | C16 | C17 | 120.4° | 121.0° |
| C16 | C15 | H15 | 120.6° | 120.0° |
| C15 | C16 | H16 | 119.8° | 119.5° |
| C16 | C17 | O18 | 116.8° | 119.7° |
| C17 | C16 | H16 | 119.8° | 119.5° |
| C17 | O18 | C19 | 124.6° | 116.9° |
| O18 | C19 | C20 | 109.7° | 109.4° |
| O18 | C19 | C21 | 105.9° | 109.5° |
| O18 | C19 | H19 | 114.1° | 109.5° |
| C20 | C19 | C21 | 115.7° | 109.4° |
| C20 | C19 | H19 | 103.8° | 109.5° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H20A | 109.4° | 109.5° |
| C19 | C20 | H20B | 109.5° | 109.5° |
| C19 | C21 | C22 | 124.7° | 120.0° |
| C19 | C21 | C28 | 118.5° | 120.0° |
| C21 | C19 | H19 | 107.8° | 109.5° |
| C22 | C21 | C28 | 116.8° | 120.0° |
| C21 | C22 | CL23 | 123.2° | 120.0° |
| C21 | C22 | C24 | 120.5° | 120.0° |
| C21 | C28 | C27 | 122.8° | 120.0° |
| C21 | C28 | CL29 | 119.5° | 120.0° |
| CL23 | C22 | C24 | 116.3° | 120.0° |
| C22 | C24 | F25 | 121.4° | 120.0° |
| C22 | C24 | C26 | 120.5° | 119.9° |
| F25 | C24 | C26 | 118.1° | 120.0° |
| C24 | C26 | C27 | 118.9° | 120.0° |
| C24 | C26 | H26 | 120.6° | 120.0° |
| C26 | C27 | C28 | 120.4° | 120.0° |
| C27 | C26 | H26 | 120.6° | 120.0° |
| C26 | C27 | H27 | 119.8° | 120.0° |
| C27 | C28 | CL29 | 117.7° | 120.0° |
| C28 | C27 | H27 | 119.8° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C4 | HN2 | 180.0° | 180.0° |
| C1 | N2 | C4 | O5 | 1.9° | 0.0° |
| C1 | N2 | C4 | C6 | 178.7° | 180.0° |
| N2 | C1 | H1 | H1A | 120.0° | 119.9° |
| N2 | C1 | H1 | H1B | 120.0° | 120.0° |
| N2 | C1 | H1A | H1B | 120.0° | 120.0° |
| N2 | C4 | O5 | C6 | 179.3° | 180.0° |
| N2 | C4 | C6 | C7 | 176.5° | 180.0° |
| C4 | N2 | C1 | H1 | 180.0° | 180.0° |
| C4 | N2 | C1 | H1A | 60.0° | 60.0° |
| C4 | N2 | C1 | H1B | 60.0° | 60.0° |
| N2 | C4 | C6 | H6 | 3.6° | 0.0° |
| O5 | C4 | C6 | C7 | 2.9° | 0.0° |
| O5 | C4 | N2 | HN2 | 178.1° | 180.0° |
| O5 | C4 | C6 | H6 | 177.0° | 180.0° |
| C4 | C6 | C7 | H6 | 180.0° | 180.0° |
| C4 | C6 | C7 | C8 | 169.5° | 180.0° |
| C6 | C4 | N2 | HN2 | 1.3° | 0.0° |
| C4 | C6 | C7 | H7 | 10.5° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 144.2° | 180.0° |
| C6 | C7 | C8 | C12 | 29.6° | 0.3° |
| C7 | C8 | C9 | C12 | 174.3° | 179.7° |
| C7 | C8 | C9 | C10 | 177.9° | 180.0° |
| C7 | C8 | C12 | N13 | 176.8° | 180.0° |
| C8 | C7 | C6 | H6 | 10.5° | 0.0° |
| C7 | C8 | C9 | H9 | 2.1° | 0.0° |
| C7 | C8 | C12 | H12 | 3.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 177.7° | 180.0° |
| C8 | C9 | C10 | C14 | 2.6° | 0.0° |
| C9 | C8 | C12 | N13 | 2.7° | 0.3° |
| C9 | C8 | C7 | H7 | 35.8° | 0.0° |
| C9 | C8 | C12 | H12 | 177.3° | 179.7° |
| C12 | C8 | C9 | C10 | 3.5° | 0.3° |
| C8 | C12 | N13 | H12 | 180.0° | 179.9° |
| C8 | C12 | N13 | C14 | 0.9° | 0.1° |
| C12 | C8 | C7 | H7 | 150.5° | 179.7° |
| C12 | C8 | C9 | H9 | 176.4° | 179.8° |
| C9 | C10 | C11 | C14 | 179.7° | 180.0° |
| C9 | C10 | C11 | C17 | 179.3° | 180.0° |
| C9 | C10 | C14 | N13 | 0.6° | 0.3° |
| C9 | C10 | C14 | C15 | 179.7° | 180.0° |
| C9 | C10 | C11 | H11 | 0.7° | 0.0° |
| C10 | C11 | C17 | H11 | 180.0° | 180.0° |
| C11 | C10 | C14 | N13 | 179.7° | 179.7° |
| C11 | C10 | C14 | C15 | 0.6° | 0.0° |
| C10 | C11 | C17 | C16 | 0.2° | 0.1° |
| C10 | C11 | C17 | O18 | 179.3° | 179.9° |
| C11 | C10 | C9 | H9 | 2.3° | 0.0° |
| C14 | C10 | C11 | C17 | 0.4° | 0.1° |
| C10 | C14 | N13 | C12 | 0.3° | 0.3° |
| C10 | C14 | N13 | C15 | 179.1° | 179.7° |
| C10 | C14 | C15 | C16 | 2.1° | 0.0° |
| C14 | C10 | C9 | H9 | 177.3° | 180.0° |
| C14 | C10 | C11 | H11 | 179.7° | 180.0° |
| C10 | C14 | C15 | H15 | 177.9° | 180.0° |
| C11 | C17 | C16 | C15 | 1.7° | 0.1° |
| C11 | C17 | C16 | O18 | 179.5° | 180.0° |
| C11 | C17 | O18 | C19 | 4.5° | 174.5° |
| C11 | C17 | C16 | H16 | 178.3° | 179.9° |
| C12 | N13 | C14 | C15 | 178.8° | 180.0° |
| N13 | C14 | C15 | C16 | 178.8° | 179.7° |
| C14 | N13 | C12 | H12 | 179.1° | 180.0° |
| N13 | C14 | C15 | H15 | 1.2° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.6° | 0.1° |
| C14 | C15 | C16 | H16 | 177.4° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | O18 | 177.9° | 179.9° |
| C16 | C17 | O18 | C19 | 175.1° | 5.5° |
| C16 | C17 | C11 | H11 | 179.8° | 180.0° |
| C17 | C16 | C15 | H15 | 177.4° | 180.0° |
| C17 | O18 | C19 | C20 | 151.4° | 84.9° |
| C17 | O18 | C19 | C21 | 83.0° | 155.2° |
| O18 | C17 | C11 | H11 | 0.7° | 0.0° |
| O18 | C17 | C16 | H16 | 2.2° | 0.1° |
| C17 | O18 | C19 | H19 | 35.4° | 35.1° |
| O18 | C19 | C20 | C21 | 119.7° | 120.0° |
| O18 | C19 | C20 | H19 | 122.4° | 120.0° |
| O18 | C19 | C21 | H19 | 122.5° | 120.1° |
| O18 | C19 | C21 | C22 | 45.2° | 135.0° |
| O18 | C19 | C21 | C28 | 132.6° | 44.7° |
| O18 | C19 | C20 | H20 | 180.0° | 60.0° |
| O18 | C19 | C20 | H20A | 60.0° | 180.0° |
| O18 | C19 | C20 | H20B | 60.0° | 59.9° |
| C20 | C19 | C21 | H19 | 115.7° | 120.0° |
| C20 | C19 | C21 | C22 | 76.5° | 105.0° |
| C20 | C19 | C21 | C28 | 105.7° | 75.3° |
| C19 | C20 | H20 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20B | 120.0° | 120.0° |
| C19 | C20 | H20A | H20B | 120.0° | 120.0° |
| C19 | C21 | C22 | C28 | 177.8° | 179.7° |
| C19 | C21 | C22 | CL23 | 2.4° | 0.1° |
| C19 | C21 | C22 | C24 | 179.5° | 180.0° |
| C19 | C21 | C28 | C27 | 179.4° | 179.8° |
| C19 | C21 | C28 | CL29 | 1.2° | 0.0° |
| C21 | C19 | C20 | H20 | 60.3° | 180.0° |
| C21 | C19 | C20 | H20A | 59.7° | 60.0° |
| C21 | C19 | C20 | H20B | 179.7° | 60.0° |
| C21 | C22 | CL23 | C24 | 178.2° | 180.0° |
| C21 | C22 | C24 | F25 | 179.7° | 180.0° |
| C21 | C22 | C24 | C26 | 0.7° | 0.0° |
| C22 | C21 | C28 | C27 | 1.4° | 0.5° |
| C22 | C21 | C28 | CL29 | 179.2° | 179.7° |
| C22 | C21 | C19 | H19 | 167.7° | 15.0° |
| C28 | C21 | C22 | CL23 | 179.8° | 179.7° |
| C28 | C21 | C22 | C24 | 1.7° | 0.3° |
| C21 | C28 | C27 | C26 | 0.1° | 0.5° |
| C21 | C28 | C27 | CL29 | 179.5° | 179.8° |
| C28 | C21 | C19 | H19 | 10.1° | 164.7° |
| C21 | C28 | C27 | H27 | 179.9° | 179.7° |
| CL23 | C22 | C24 | F25 | 1.4° | 0.0° |
| CL23 | C22 | C24 | C26 | 179.0° | 180.0° |
| C22 | C24 | F25 | C26 | 179.6° | 180.0° |
| C22 | C24 | C26 | C27 | 0.6° | 0.0° |
| C22 | C24 | C26 | H26 | 179.4° | 180.0° |
| F25 | C24 | C26 | C27 | 179.0° | 180.0° |
| F25 | C24 | C26 | H26 | 0.9° | 0.0° |
| C24 | C26 | C27 | H26 | 180.0° | 180.0° |
| C24 | C26 | C27 | C28 | 0.9° | 0.2° |
| C24 | C26 | C27 | H27 | 179.1° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C26 | C27 | C28 | CL29 | 179.6° | 179.7° |
| C28 | C27 | C26 | H26 | 179.1° | 179.8° |
| CL29 | C28 | C27 | H27 | 0.4° | 0.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | N2 | HN2 | 0.0° | 0.1° |
| H1A | C1 | N2 | HN2 | 120.0° | 120.0° |
| H1B | C1 | N2 | HN2 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 169.5° | 180.0° |
| H15 | C15 | C16 | H16 | 2.6° | 0.0° |
| H19 | C19 | C20 | H20 | 57.6° | 60.0° |
| H19 | C19 | C20 | H20A | 177.7° | 60.0° |
| H19 | C19 | C20 | H20B | 62.4° | 180.0° |
| H20 | C20 | H20A | H20B | 120.0° | 119.9° |
| H26 | C26 | C27 | H27 | 0.9° | 0.0° |
