Q74
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | F4 | sing | 1.35Å | 1.33Å | |
| C3 | C9 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | F7 | sing | 1.35Å | 1.34Å | |
| C6 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | S11 | sing | 1.76Å | 1.71Å | Aromatic |
| C9 | N10 | sing | 1.35Å | 1.37Å | Aromatic |
| N10 | C12 | doub | 1.28Å | 1.34Å | Aromatic |
| S11 | C12 | sing | 1.71Å | 1.76Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.46Å | 1.38Å | Aromatic |
| C14 | C17 | doub | 1.34Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C23 | sing | 1.41Å | 1.47Å | Aromatic |
| C16 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.34Å | Aromatic |
| N18 | C19 | sing | 1.46Å | 1.47Å | |
| N18 | C23 | sing | 1.37Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | O21 | sing | 1.34Å | 1.24Å | |
| C20 | O22 | doub | 1.21Å | 1.23Å | |
| C23 | N24 | doub | 1.33Å | 1.35Å | Aromatic |
| N24 | C25 | sing | 1.32Å | 1.36Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 119.6° | 119.8° |
| F1 | C2 | C5 | 120.8° | 119.7° |
| C3 | C2 | C5 | 119.5° | 120.5° |
| C2 | C3 | F4 | 122.3° | 119.9° |
| C2 | C3 | C9 | 122.2° | 120.3° |
| C2 | C5 | C6 | 118.8° | 120.1° |
| C2 | C5 | H5 | 120.6° | 120.0° |
| F4 | C3 | C9 | 115.4° | 119.8° |
| C3 | C9 | C8 | 119.2° | 118.6° |
| C3 | C9 | N10 | 129.3° | 129.6° |
| C5 | C6 | F7 | 117.5° | 119.9° |
| C5 | C6 | C8 | 120.1° | 120.1° |
| C6 | C5 | H5 | 120.6° | 120.0° |
| F7 | C6 | C8 | 122.4° | 120.0° |
| C6 | C8 | C9 | 120.1° | 120.4° |
| C6 | C8 | S11 | 125.5° | 131.6° |
| C9 | C8 | S11 | 114.3° | 108.0° |
| C8 | C9 | N10 | 111.5° | 111.9° |
| C8 | S11 | C12 | 87.7° | 90.8° |
| C9 | N10 | C12 | 113.2° | 117.8° |
| N10 | C12 | S11 | 113.3° | 111.5° |
| N10 | C12 | C13 | 128.2° | 124.3° |
| S11 | C12 | C13 | 118.5° | 124.2° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C12 | C13 | H13 | 109.0° | 109.5° |
| C12 | C13 | H13A | 108.7° | 109.4° |
| C13 | C14 | C15 | 127.9° | 126.6° |
| C13 | C14 | C17 | 125.3° | 126.6° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C14 | C13 | H13A | 108.6° | 109.5° |
| C15 | C14 | C17 | 106.8° | 106.9° |
| C14 | C15 | C16 | 134.0° | 134.3° |
| C14 | C15 | C23 | 105.7° | 106.2° |
| C14 | C17 | N18 | 110.8° | 109.9° |
| C14 | C17 | H17 | 124.6° | 125.1° |
| C16 | C15 | C23 | 120.4° | 119.5° |
| C15 | C16 | C26 | 116.9° | 118.1° |
| C15 | C16 | H16 | 121.6° | 121.0° |
| C15 | C23 | N18 | 107.6° | 107.0° |
| C15 | C23 | N24 | 119.2° | 119.8° |
| C16 | C26 | C25 | 121.3° | 119.4° |
| C26 | C16 | H16 | 121.5° | 121.0° |
| C16 | C26 | H26 | 119.3° | 120.3° |
| C17 | N18 | C19 | 126.9° | 125.0° |
| C17 | N18 | C23 | 109.1° | 110.0° |
| N18 | C17 | H17 | 124.6° | 125.0° |
| C19 | N18 | C23 | 124.0° | 125.0° |
| N18 | C19 | C20 | 108.7° | 109.5° |
| N18 | C19 | H19 | 109.7° | 109.5° |
| N18 | C19 | H19A | 109.9° | 109.4° |
| N18 | C23 | N24 | 133.1° | 133.2° |
| C19 | C20 | O21 | 119.6° | 120.0° |
| C19 | C20 | O22 | 117.4° | 120.0° |
| C20 | C19 | H19 | 109.8° | 109.4° |
| C20 | C19 | H19A | 109.9° | 109.5° |
| O21 | C20 | O22 | 123.0° | 120.0° |
| C20 | O21 | HO21 | 109.5° | 117.0° |
| C23 | N24 | C25 | 120.4° | 121.7° |
| N24 | C25 | C26 | 121.8° | 121.6° |
| N24 | C25 | H25 | 119.1° | 119.2° |
| C26 | C25 | H25 | 119.1° | 119.2° |
| C25 | C26 | H26 | 119.4° | 120.3° |
| H13 | C13 | H13A | 110.6° | 109.5° |
| H19 | C19 | H19A | 108.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C5 | 178.8° | 179.7° |
| F1 | C2 | C3 | F4 | 0.4° | 0.0° |
| F1 | C2 | C3 | C9 | 178.6° | 180.0° |
| F1 | C2 | C5 | C6 | 179.2° | 180.0° |
| F1 | C2 | C5 | H5 | 0.7° | 0.0° |
| C2 | C3 | F4 | C9 | 179.0° | 180.0° |
| C3 | C2 | C5 | C6 | 0.4° | 0.3° |
| C2 | C3 | C9 | C8 | 1.1° | 0.1° |
| C2 | C3 | C9 | N10 | 179.8° | 179.9° |
| C3 | C2 | C5 | H5 | 179.6° | 179.7° |
| C5 | C2 | C3 | F4 | 179.2° | 179.7° |
| C5 | C2 | C3 | C9 | 0.2° | 0.3° |
| C2 | C5 | C6 | H5 | 180.0° | 180.0° |
| C2 | C5 | C6 | F7 | 179.5° | 180.0° |
| C2 | C5 | C6 | C8 | 0.2° | 0.0° |
| F4 | C3 | C9 | C8 | 179.9° | 179.9° |
| F4 | C3 | C9 | N10 | 1.1° | 0.1° |
| C3 | C9 | C8 | C6 | 1.3° | 0.4° |
| C3 | C9 | C8 | N10 | 179.0° | 180.0° |
| C3 | C9 | C8 | S11 | 179.2° | 179.9° |
| C3 | C9 | N10 | C12 | 179.3° | 180.0° |
| C5 | C6 | F7 | C8 | 179.7° | 180.0° |
| C5 | C6 | C8 | C9 | 0.6° | 0.3° |
| C5 | C6 | C8 | S11 | 178.4° | 180.0° |
| F7 | C6 | C8 | C9 | 179.7° | 179.7° |
| F7 | C6 | C8 | S11 | 2.0° | 0.0° |
| F7 | C6 | C5 | H5 | 0.5° | 0.0° |
| C6 | C8 | C9 | S11 | 178.0° | 179.7° |
| C6 | C8 | C9 | N10 | 179.8° | 179.6° |
| C6 | C8 | S11 | C12 | 179.8° | 179.6° |
| C8 | C6 | C5 | H5 | 179.8° | 180.0° |
| C8 | C9 | N10 | C12 | 0.4° | 0.0° |
| C9 | C8 | S11 | C12 | 1.9° | 0.1° |
| S11 | C8 | C9 | N10 | 1.8° | 0.1° |
| C8 | S11 | C12 | N10 | 1.7° | 0.1° |
| C8 | S11 | C12 | C13 | 179.7° | 180.0° |
| C9 | N10 | C12 | S11 | 1.0° | 0.1° |
| C9 | N10 | C12 | C13 | 179.5° | 180.0° |
| N10 | C12 | S11 | C13 | 178.6° | 179.9° |
| N10 | C12 | C13 | C14 | 162.0° | 89.9° |
| N10 | C12 | C13 | H13 | 78.0° | 150.0° |
| N10 | C12 | C13 | H13A | 42.6° | 30.1° |
| S11 | C12 | C13 | C14 | 16.4° | 90.2° |
| S11 | C12 | C13 | H13 | 103.6° | 29.8° |
| S11 | C12 | C13 | H13A | 135.8° | 149.8° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 119.4° | 119.9° |
| C12 | C13 | C14 | C15 | 92.1° | 85.0° |
| C12 | C13 | C14 | C17 | 85.4° | 95.3° |
| C12 | C13 | H13 | H13A | 119.4° | 119.9° |
| C13 | C14 | C15 | C17 | 177.9° | 179.8° |
| C13 | C14 | C15 | C16 | 2.0° | 0.0° |
| C13 | C14 | C15 | C23 | 178.1° | 180.0° |
| C13 | C14 | C17 | N18 | 178.2° | 180.0° |
| C14 | C13 | H13 | H13A | 119.4° | 120.0° |
| C13 | C14 | C17 | H17 | 1.8° | 0.0° |
| C14 | C15 | C16 | C23 | 180.0° | 180.0° |
| C14 | C15 | C16 | C26 | 179.7° | 180.0° |
| C15 | C14 | C17 | N18 | 0.2° | 0.3° |
| C14 | C15 | C23 | N18 | 0.0° | 0.1° |
| C14 | C15 | C23 | N24 | 179.6° | 180.0° |
| C15 | C14 | C13 | H13 | 27.8° | 35.0° |
| C15 | C14 | C13 | H13A | 148.5° | 155.1° |
| C14 | C15 | C16 | H16 | 0.3° | 0.0° |
| C15 | C14 | C17 | H17 | 179.8° | 179.8° |
| C17 | C14 | C15 | C16 | 179.9° | 179.8° |
| C17 | C14 | C15 | C23 | 0.1° | 0.2° |
| C14 | C17 | N18 | H17 | 180.0° | 179.9° |
| C14 | C17 | N18 | C19 | 179.7° | 180.0° |
| C14 | C17 | N18 | C23 | 0.2° | 0.2° |
| C17 | C14 | C13 | H13 | 154.6° | 144.7° |
| C17 | C14 | C13 | H13A | 34.0° | 24.7° |
| C15 | C16 | C26 | H16 | 180.0° | 180.0° |
| C16 | C15 | C23 | N18 | 180.0° | 179.9° |
| C16 | C15 | C23 | N24 | 0.4° | 0.0° |
| C15 | C16 | C26 | C25 | 0.2° | 0.0° |
| C15 | C16 | C26 | H26 | 179.8° | 180.0° |
| C23 | C15 | C16 | C26 | 0.3° | 0.0° |
| C15 | C23 | N18 | C17 | 0.1° | 0.1° |
| C15 | C23 | N18 | C19 | 179.8° | 179.8° |
| C15 | C23 | N18 | N24 | 179.5° | 179.9° |
| C15 | C23 | N24 | C25 | 0.3° | 0.1° |
| C23 | C15 | C16 | H16 | 179.7° | 180.0° |
| C16 | C26 | C25 | N24 | 0.1° | 0.1° |
| C16 | C26 | C25 | H26 | 180.0° | 179.9° |
| C16 | C26 | C25 | H25 | 179.9° | 180.0° |
| C17 | N18 | C19 | C23 | 180.0° | 179.7° |
| C17 | N18 | C19 | C20 | 65.2° | 95.0° |
| C17 | N18 | C23 | N24 | 179.7° | 179.9° |
| C17 | N18 | C19 | H19 | 174.8° | 25.0° |
| C17 | N18 | C19 | H19A | 55.1° | 145.0° |
| N18 | C19 | C20 | H19 | 120.0° | 120.0° |
| N18 | C19 | C20 | H19A | 120.3° | 120.0° |
| N18 | C19 | C20 | O21 | 10.7° | 180.0° |
| N18 | C19 | C20 | O22 | 168.8° | 0.0° |
| C19 | N18 | C23 | N24 | 0.3° | 0.1° |
| C19 | N18 | C17 | H17 | 0.3° | 0.1° |
| N18 | C19 | H19 | H19A | 120.3° | 120.0° |
| C23 | N18 | C19 | C20 | 114.8° | 84.7° |
| N18 | C23 | N24 | C25 | 179.8° | 179.8° |
| C23 | N18 | C17 | H17 | 179.7° | 179.8° |
| C23 | N18 | C19 | H19 | 5.2° | 155.3° |
| C23 | N18 | C19 | H19A | 124.9° | 35.3° |
| C19 | C20 | O21 | O22 | 179.5° | 180.0° |
| C20 | C19 | H19 | H19A | 120.3° | 120.0° |
| C19 | C20 | O21 | HO21 | 179.5° | 180.0° |
| O21 | C20 | C19 | H19 | 109.3° | 60.0° |
| O21 | C20 | C19 | H19A | 131.1° | 60.0° |
| O22 | C20 | C19 | H19 | 71.2° | 120.0° |
| O22 | C20 | C19 | H19A | 48.5° | 120.0° |
| O22 | C20 | O21 | HO21 | 0.0° | 0.0° |
| C23 | N24 | C25 | C26 | 0.1° | 0.2° |
| C23 | N24 | C25 | H25 | 179.9° | 180.0° |
| N24 | C25 | C26 | H25 | 180.0° | 179.8° |
| N24 | C25 | C26 | H26 | 179.9° | 179.9° |
| C25 | C26 | C16 | H16 | 179.8° | 179.9° |
| H16 | C16 | C26 | H26 | 0.2° | 0.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
