605
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | F35 | sing | 1.35Å | 1.29Å | |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
| C5 | F34 | sing | 1.35Å | 1.30Å | |
| C10 | C11 | sing | 1.53Å | 1.59Å | |
| C11 | C14 | sing | 1.51Å | 1.48Å | |
| C11 | N15 | sing | 1.47Å | 1.52Å | |
| C14 | C17 | doub | 1.38Å | 1.47Å | Aromatic |
| C14 | C21 | sing | 1.38Å | 1.49Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.46Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.51Å | Aromatic |
| C19 | C26 | sing | 1.48Å | 1.50Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.49Å | Aromatic |
| C26 | C31 | sing | 1.39Å | 1.45Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.46Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.46Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.49Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.45Å | Aromatic |
| C30 | C40 | sing | 1.48Å | 1.48Å | |
| C40 | N41 | sing | 1.35Å | 1.34Å | |
| C40 | O42 | doub | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N15 | HN15 | sing | 1.01Å | 1.00Å | |
| N15 | HN1A | sing | 1.01Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| N41 | HN41 | sing | 0.97Å | 1.00Å | |
| N41 | HN4A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.0° | 120.0° |
| C1 | C2 | C3 | 122.6° | 120.0° |
| C1 | C2 | F35 | 117.6° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | C5 | 118.9° | 120.0° |
| C6 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | H6 | 120.6° | 120.0° |
| C3 | C2 | F35 | 119.7° | 120.1° |
| C2 | C3 | C4 | 119.1° | 120.0° |
| C2 | C3 | C10 | 122.6° | 120.0° |
| C4 | C3 | C10 | 118.2° | 120.0° |
| C3 | C4 | C5 | 118.5° | 120.0° |
| C3 | C4 | H4 | 120.7° | 120.0° |
| C3 | C10 | C11 | 106.6° | 109.5° |
| C3 | C10 | H10 | 110.5° | 109.4° |
| C3 | C10 | H10A | 111.1° | 109.5° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C4 | C5 | F34 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.8° | 120.0° |
| C6 | C5 | F34 | 118.3° | 120.0° |
| C5 | C6 | H6 | 120.5° | 120.0° |
| C10 | C11 | C14 | 110.6° | 109.4° |
| C10 | C11 | N15 | 109.8° | 109.5° |
| C11 | C10 | H10 | 110.4° | 109.5° |
| C11 | C10 | H10A | 111.1° | 109.5° |
| C10 | C11 | H11 | 108.4° | 109.5° |
| C14 | C11 | N15 | 109.2° | 109.5° |
| C11 | C14 | C17 | 114.6° | 119.9° |
| C11 | C14 | C21 | 126.0° | 119.9° |
| C14 | C11 | H11 | 109.0° | 109.4° |
| N15 | C11 | H11 | 109.8° | 109.5° |
| C11 | N15 | HN15 | 109.5° | 111.0° |
| C11 | N15 | HN1A | 109.5° | 111.1° |
| C17 | C14 | C21 | 119.3° | 120.2° |
| C14 | C17 | C18 | 121.3° | 120.2° |
| C14 | C17 | H17 | 119.3° | 119.9° |
| C14 | C21 | C20 | 119.2° | 120.1° |
| C14 | C21 | H21 | 120.4° | 119.9° |
| C17 | C18 | C19 | 121.5° | 119.9° |
| C18 | C17 | H17 | 119.4° | 119.9° |
| C17 | C18 | H18 | 119.3° | 120.1° |
| C18 | C19 | C20 | 118.7° | 119.8° |
| C18 | C19 | C26 | 117.3° | 120.1° |
| C19 | C18 | H18 | 119.3° | 120.0° |
| C20 | C19 | C26 | 124.0° | 120.1° |
| C19 | C20 | C21 | 120.0° | 119.9° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C19 | C26 | C27 | 125.5° | 120.1° |
| C19 | C26 | C31 | 116.7° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.1° |
| C20 | C21 | H21 | 120.4° | 119.9° |
| C27 | C26 | C31 | 117.7° | 119.9° |
| C26 | C27 | C28 | 120.5° | 120.2° |
| C26 | C27 | H27 | 119.8° | 119.9° |
| C26 | C31 | C30 | 122.9° | 119.7° |
| C26 | C31 | H31 | 118.6° | 120.1° |
| C27 | C28 | C29 | 120.7° | 120.3° |
| C28 | C27 | H27 | 119.7° | 119.9° |
| C27 | C28 | H28 | 119.7° | 119.9° |
| C28 | C29 | C30 | 119.7° | 120.1° |
| C29 | C28 | H28 | 119.7° | 119.8° |
| C28 | C29 | H29 | 120.2° | 120.0° |
| C29 | C30 | C31 | 118.5° | 119.8° |
| C29 | C30 | C40 | 123.8° | 120.1° |
| C30 | C29 | H29 | 120.2° | 120.0° |
| C31 | C30 | C40 | 117.7° | 120.1° |
| C30 | C31 | H31 | 118.5° | 120.1° |
| C30 | C40 | N41 | 117.9° | 120.0° |
| C30 | C40 | O42 | 122.2° | 120.0° |
| N41 | C40 | O42 | 119.9° | 120.0° |
| C40 | N41 | HN41 | 108.3° | 120.0° |
| C40 | N41 | HN4A | 125.8° | 119.9° |
| H10 | C10 | H10A | 107.3° | 109.5° |
| HN15 | N15 | HN1A | 109.4° | 111.0° |
| HN41 | N41 | HN4A | 125.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | F35 | 176.5° | 179.9° |
| C1 | C2 | C3 | C4 | 4.0° | 0.1° |
| C1 | C2 | C3 | C10 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.8° | 0.1° |
| C2 | C1 | C6 | H6 | 177.1° | 179.9° |
| C6 | C1 | C2 | C3 | 3.8° | 0.0° |
| C6 | C1 | C2 | F35 | 179.6° | 179.9° |
| C1 | C6 | C5 | C4 | 2.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | F34 | 180.0° | 180.0° |
| C2 | C3 | C4 | C10 | 176.4° | 180.0° |
| C2 | C3 | C4 | C5 | 3.3° | 0.0° |
| C2 | C3 | C10 | C11 | 102.5° | 85.0° |
| C3 | C2 | C1 | H1 | 176.2° | 179.8° |
| C2 | C3 | C4 | H4 | 176.7° | 180.0° |
| C2 | C3 | C10 | H10 | 17.5° | 155.0° |
| C2 | C3 | C10 | H10A | 136.3° | 35.1° |
| F35 | C2 | C3 | C4 | 179.5° | 180.0° |
| F35 | C2 | C3 | C10 | 3.2° | 0.0° |
| F35 | C2 | C1 | H1 | 0.4° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.5° | 0.1° |
| C3 | C4 | C5 | F34 | 179.9° | 180.0° |
| C4 | C3 | C10 | C11 | 73.7° | 95.0° |
| C4 | C3 | C10 | H10 | 166.3° | 25.0° |
| C4 | C3 | C10 | H10A | 47.4° | 145.0° |
| C10 | C3 | C4 | C5 | 179.7° | 180.0° |
| C3 | C10 | C11 | H10 | 120.0° | 120.0° |
| C3 | C10 | C11 | H10A | 121.1° | 120.0° |
| C3 | C10 | C11 | C14 | 178.8° | 175.0° |
| C3 | C10 | C11 | N15 | 60.6° | 65.0° |
| C10 | C3 | C4 | H4 | 0.3° | 0.0° |
| C3 | C10 | H10 | H10A | 121.2° | 119.9° |
| C3 | C10 | C11 | H11 | 59.3° | 55.1° |
| C4 | C5 | C6 | F34 | 177.6° | 179.9° |
| C4 | C5 | C6 | H6 | 177.7° | 180.0° |
| C5 | C6 | C1 | H1 | 177.2° | 179.7° |
| C6 | C5 | C4 | H4 | 177.5° | 179.9° |
| F34 | C5 | C4 | H4 | 0.1° | 0.0° |
| F34 | C5 | C6 | H6 | 0.0° | 0.1° |
| C10 | C11 | C14 | N15 | 120.9° | 120.0° |
| C10 | C11 | C14 | H11 | 119.1° | 120.0° |
| C10 | C11 | N15 | H11 | 119.1° | 120.1° |
| C10 | C11 | C14 | C17 | 63.3° | 100.0° |
| C10 | C11 | C14 | C21 | 118.2° | 80.3° |
| C11 | C10 | H10 | H10A | 121.1° | 120.1° |
| C10 | C11 | N15 | HN15 | 45.1° | 64.0° |
| C10 | C11 | N15 | HN1A | 165.0° | 60.0° |
| C14 | C11 | N15 | H11 | 119.5° | 119.9° |
| C11 | C14 | C17 | C21 | 178.6° | 179.7° |
| C11 | C14 | C17 | C18 | 178.5° | 180.0° |
| C11 | C14 | C21 | C20 | 178.5° | 179.8° |
| C14 | C11 | C10 | H10 | 61.2° | 65.1° |
| C14 | C11 | C10 | H10A | 57.7° | 55.0° |
| C14 | C11 | N15 | HN15 | 76.3° | 176.0° |
| C14 | C11 | N15 | HN1A | 43.6° | 60.0° |
| C11 | C14 | C17 | H17 | 1.5° | 0.0° |
| C11 | C14 | C21 | H21 | 1.5° | 0.0° |
| N15 | C11 | C14 | C17 | 175.7° | 140.0° |
| N15 | C11 | C14 | C21 | 2.7° | 39.7° |
| N15 | C11 | C10 | H10 | 59.4° | 54.9° |
| N15 | C11 | C10 | H10A | 178.3° | 175.0° |
| C11 | N15 | HN15 | HN1A | 120.0° | 124.0° |
| C14 | C17 | C18 | H17 | 180.0° | 180.0° |
| C14 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C14 | C21 | C20 | 0.2° | 0.5° |
| C17 | C14 | C11 | H11 | 55.8° | 20.0° |
| C14 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C14 | C21 | H21 | 179.9° | 179.7° |
| C21 | C14 | C17 | C18 | 0.0° | 0.3° |
| C14 | C21 | C20 | C19 | 0.3° | 0.5° |
| C14 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | C14 | C11 | H11 | 122.7° | 159.7° |
| C21 | C14 | C17 | H17 | 180.0° | 179.7° |
| C14 | C21 | C20 | H20 | 179.8° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | C26 | 178.9° | 180.0° |
| C18 | C19 | C20 | C26 | 178.8° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C18 | C19 | C26 | C27 | 39.9° | 0.0° |
| C18 | C19 | C26 | C31 | 139.3° | 179.8° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C20 | C19 | C26 | C27 | 141.2° | 179.9° |
| C20 | C19 | C26 | C31 | 39.6° | 0.3° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.7° | 179.7° |
| C26 | C19 | C20 | C21 | 178.7° | 179.8° |
| C19 | C26 | C27 | C31 | 179.2° | 179.8° |
| C19 | C26 | C27 | C28 | 179.4° | 180.0° |
| C19 | C26 | C31 | C30 | 179.4° | 179.7° |
| C26 | C19 | C18 | H18 | 1.1° | 0.1° |
| C26 | C19 | C20 | H20 | 1.3° | 0.1° |
| C19 | C26 | C27 | H27 | 0.6° | 0.0° |
| C19 | C26 | C31 | H31 | 0.6° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.2° | 0.0° |
| C27 | C26 | C31 | C30 | 0.2° | 0.5° |
| C26 | C27 | C28 | H28 | 179.8° | 180.0° |
| C27 | C26 | C31 | H31 | 179.8° | 179.7° |
| C31 | C26 | C27 | C28 | 0.2° | 0.2° |
| C26 | C31 | C30 | C29 | 0.0° | 0.5° |
| C26 | C31 | C30 | H31 | 180.0° | 179.8° |
| C26 | C31 | C30 | C40 | 179.8° | 179.8° |
| C31 | C26 | C27 | H27 | 179.8° | 179.7° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.0° | 0.0° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.2° |
| C28 | C29 | C30 | C40 | 179.9° | 180.0° |
| C29 | C28 | C27 | H27 | 179.8° | 180.0° |
| C29 | C30 | C31 | C40 | 179.8° | 179.7° |
| C29 | C30 | C40 | N41 | 138.9° | 0.0° |
| C29 | C30 | C40 | O42 | 40.9° | 180.0° |
| C30 | C29 | C28 | H28 | 180.0° | 180.0° |
| C29 | C30 | C31 | H31 | 180.0° | 179.7° |
| C31 | C30 | C40 | N41 | 40.9° | 179.8° |
| C31 | C30 | C40 | O42 | 139.2° | 0.3° |
| C31 | C30 | C29 | H29 | 179.9° | 179.7° |
| C30 | C40 | N41 | O42 | 179.9° | 179.9° |
| C40 | C30 | C29 | H29 | 0.1° | 0.0° |
| C40 | C30 | C31 | H31 | 0.2° | 0.0° |
| C30 | C40 | N41 | HN41 | 180.0° | 0.1° |
| C30 | C40 | N41 | HN4A | 0.0° | 179.9° |
| C40 | N41 | HN41 | HN4A | 180.0° | 180.0° |
| O42 | C40 | N41 | HN41 | 0.1° | 180.0° |
| O42 | C40 | N41 | HN4A | 179.9° | 0.0° |
| H1 | C1 | C6 | H6 | 2.8° | 0.2° |
| H10 | C10 | C11 | H11 | 179.4° | 175.0° |
| H10A | C10 | C11 | H11 | 61.8° | 64.9° |
| H11 | C11 | N15 | HN15 | 164.2° | 56.1° |
| H11 | C11 | N15 | HN1A | 75.8° | 180.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
| H27 | C27 | C28 | H28 | 0.2° | 0.0° |
| H28 | C28 | C29 | H29 | 0.0° | 0.0° |
