F77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.10Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.10Å | 1.10Å | |
| C2 | C3 | sing | 1.49Å | 1.52Å | |
| C2 | H21A | sing | 1.10Å | 1.10Å | |
| C2 | H22A | sing | 1.10Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.46Å | Aromatic |
| C6 | N13 | sing | 1.43Å | 1.39Å | |
| C7 | C8 | doub | 1.39Å | 1.46Å | Aromatic |
| C7 | C10 | sing | 1.46Å | 1.48Å | |
| C8 | C9 | sing | 1.50Å | 1.55Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C9 | H93 | sing | 1.10Å | 1.10Å | |
| C10 | O11 | doub | 1.23Å | 1.34Å | |
| C10 | O12 | sing | 1.36Å | 1.19Å | |
| O12 | HO12 | sing | 0.98Å | 0.95Å | |
| N13 | S14 | sing | 1.72Å | 1.63Å | |
| N13 | HN13 | sing | 1.03Å | 1.00Å | |
| S14 | O15 | doub | 1.45Å | 1.43Å | |
| S14 | O16 | doub | 1.45Å | 1.45Å | |
| S14 | C17 | sing | 1.77Å | 1.76Å | |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C19 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | F23 | sing | 1.34Å | 1.33Å | |
| C21 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.5° | 111.1° |
| C2 | C1 | H12 | 109.4° | 110.6° |
| C2 | C1 | H13 | 109.4° | 111.1° |
| C1 | C2 | C3 | 113.0° | 112.3° |
| C1 | C2 | H21A | 108.3° | 109.2° |
| C1 | C2 | H22A | 107.5° | 109.2° |
| H11 | C1 | H12 | 109.5° | 108.0° |
| H11 | C1 | H13 | 109.5° | 107.8° |
| H12 | C1 | H13 | 109.5° | 108.1° |
| C3 | C2 | H21A | 108.3° | 110.3° |
| C3 | C2 | H22A | 107.5° | 110.2° |
| C2 | C3 | C4 | 119.4° | 118.9° |
| C2 | C3 | C8 | 122.1° | 121.0° |
| H21A | C2 | H22A | 112.3° | 105.5° |
| C4 | C3 | C8 | 118.5° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C4 | H4 | 119.5° | 120.5° |
| C3 | C8 | C7 | 120.5° | 120.0° |
| C3 | C8 | C9 | 119.5° | 119.7° |
| C5 | C4 | H4 | 119.5° | 119.4° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H5 | 119.5° | 119.4° |
| C6 | C5 | H5 | 119.5° | 120.6° |
| C5 | C6 | C7 | 119.1° | 120.0° |
| C5 | C6 | N13 | 120.7° | 118.9° |
| C7 | C6 | N13 | 120.3° | 121.1° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C6 | C7 | C10 | 121.5° | 120.0° |
| C6 | N13 | S14 | 127.3° | 118.7° |
| C6 | N13 | HN13 | 103.9° | 115.1° |
| C8 | C7 | C10 | 118.6° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.3° |
| C7 | C10 | O11 | 117.8° | 125.2° |
| C7 | C10 | O12 | 120.1° | 112.2° |
| C8 | C9 | H91 | 109.5° | 110.1° |
| C8 | C9 | H92 | 109.4° | 111.0° |
| C8 | C9 | H93 | 109.4° | 111.0° |
| H91 | C9 | H92 | 109.5° | 108.8° |
| H91 | C9 | H93 | 109.5° | 108.7° |
| H92 | C9 | H93 | 109.5° | 107.1° |
| O11 | C10 | O12 | 122.1° | 122.6° |
| C10 | O12 | HO12 | 109.5° | 112.8° |
| S14 | N13 | HN13 | 103.9° | 115.6° |
| N13 | S14 | O15 | 107.0° | 108.9° |
| N13 | S14 | O16 | 105.9° | 110.1° |
| N13 | S14 | C17 | 107.1° | 101.9° |
| O15 | S14 | O16 | 117.0° | 119.8° |
| O15 | S14 | C17 | 109.2° | 106.8° |
| O16 | S14 | C17 | 110.0° | 107.7° |
| S14 | C17 | C18 | 119.7° | 119.1° |
| S14 | C17 | C22 | 119.8° | 119.1° |
| C18 | C17 | C22 | 120.5° | 121.8° |
| C17 | C18 | C19 | 119.7° | 119.2° |
| C17 | C18 | H18 | 120.1° | 121.5° |
| C17 | C22 | C21 | 120.0° | 119.1° |
| C17 | C22 | H22 | 120.0° | 121.5° |
| C19 | C18 | H18 | 120.2° | 119.3° |
| C18 | C19 | C20 | 118.7° | 119.9° |
| C18 | C19 | H19 | 120.7° | 120.1° |
| C20 | C19 | H19 | 120.7° | 120.0° |
| C19 | C20 | C21 | 122.2° | 120.0° |
| C19 | C20 | F23 | 119.2° | 120.0° |
| C21 | C20 | F23 | 118.6° | 120.0° |
| C20 | C21 | C22 | 119.0° | 120.0° |
| C20 | C21 | H21 | 120.5° | 120.0° |
| C22 | C21 | H21 | 120.5° | 120.0° |
| C21 | C22 | H22 | 120.0° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 120.0° | 121.5° |
| C2 | C1 | H11 | H13 | 120.0° | 121.9° |
| C2 | C1 | H12 | H13 | 120.0° | 121.8° |
| C1 | C2 | C3 | H21A | 120.0° | 122.0° |
| C1 | C2 | C3 | H22A | 118.5° | 121.9° |
| C1 | C2 | H21A | H22A | 118.5° | 117.2° |
| C1 | C2 | C3 | C4 | 100.5° | 90.0° |
| C1 | C2 | C3 | C8 | 79.6° | 90.0° |
| H11 | C1 | H12 | H13 | 120.0° | 116.4° |
| H11 | C1 | C2 | C3 | 137.4° | 60.0° |
| H11 | C1 | C2 | H21A | 17.4° | 177.3° |
| H11 | C1 | C2 | H22A | 104.1° | 62.5° |
| H12 | C1 | C2 | C3 | 102.6° | 180.0° |
| H12 | C1 | C2 | H21A | 137.4° | 57.4° |
| H12 | C1 | C2 | H22A | 15.9° | 57.5° |
| H13 | C1 | C2 | C3 | 17.4° | 60.0° |
| H13 | C1 | C2 | H21A | 102.6° | 62.7° |
| H13 | C1 | C2 | H22A | 135.9° | 177.5° |
| C3 | C2 | H21A | H22A | 118.6° | 119.0° |
| C2 | C3 | C4 | C8 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 0.1° | 0.0° |
| C2 | C3 | C8 | C7 | 179.7° | 180.0° |
| C2 | C3 | C8 | C9 | 0.1° | 0.0° |
| H21A | C2 | C3 | C4 | 139.5° | 148.0° |
| H21A | C2 | C3 | C8 | 40.4° | 32.0° |
| H22A | C2 | C3 | C4 | 18.0° | 31.9° |
| H22A | C2 | C3 | C8 | 161.9° | 148.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.8° |
| C4 | C3 | C8 | C7 | 0.4° | 0.0° |
| C4 | C3 | C8 | C9 | 179.8° | 179.9° |
| C8 | C3 | C4 | C5 | 0.1° | 0.0° |
| C8 | C3 | C4 | H4 | 180.0° | 179.9° |
| C3 | C8 | C7 | C6 | 0.5° | 0.0° |
| C3 | C8 | C7 | C9 | 179.8° | 179.9° |
| C3 | C8 | C7 | C10 | 179.5° | 179.9° |
| C3 | C8 | C9 | H91 | 75.0° | 173.2° |
| C3 | C8 | C9 | H92 | 45.0° | 66.3° |
| C3 | C8 | C9 | H93 | 165.0° | 52.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | N13 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| C5 | C6 | C7 | N13 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | C10 | 179.7° | 179.9° |
| C5 | C6 | N13 | S14 | 75.2° | 66.8° |
| C5 | C6 | N13 | HN13 | 44.8° | 150.0° |
| H5 | C5 | C6 | C7 | 180.0° | 179.8° |
| H5 | C5 | C6 | N13 | 0.1° | 0.1° |
| C6 | C7 | C8 | C10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.6° | 179.9° |
| C6 | C7 | C10 | O11 | 63.1° | 89.9° |
| C6 | C7 | C10 | O12 | 115.0° | 90.2° |
| C7 | C6 | N13 | S14 | 104.8° | 113.3° |
| C7 | C6 | N13 | HN13 | 135.2° | 30.0° |
| N13 | C6 | C7 | C8 | 179.6° | 180.0° |
| N13 | C6 | C7 | C10 | 0.4° | 0.1° |
| C6 | N13 | S14 | HN13 | 120.0° | 143.1° |
| C6 | N13 | S14 | O15 | 177.2° | 165.7° |
| C6 | N13 | S14 | O16 | 51.6° | 61.1° |
| C6 | N13 | S14 | C17 | 65.8° | 53.1° |
| C7 | C8 | C9 | H91 | 105.2° | 6.8° |
| C7 | C8 | C9 | H92 | 134.8° | 113.8° |
| C7 | C8 | C9 | H93 | 14.8° | 127.2° |
| C8 | C7 | C10 | O11 | 116.8° | 90.0° |
| C8 | C7 | C10 | O12 | 65.0° | 90.0° |
| C10 | C7 | C8 | C9 | 0.4° | 0.2° |
| C7 | C10 | O11 | O12 | 178.1° | 179.9° |
| C7 | C10 | O12 | HO12 | 178.0° | 180.0° |
| C8 | C9 | H91 | H92 | 120.0° | 121.9° |
| C8 | C9 | H91 | H93 | 120.0° | 121.8° |
| C8 | C9 | H92 | H93 | 120.0° | 121.3° |
| H91 | C9 | H92 | H93 | 120.0° | 117.3° |
| O11 | C10 | O12 | HO12 | 0.0° | 0.0° |
| N13 | S14 | O15 | O16 | 118.6° | 128.0° |
| N13 | S14 | O15 | C17 | 115.7° | 109.4° |
| N13 | S14 | O16 | C17 | 115.4° | 110.4° |
| N13 | S14 | C17 | C18 | 80.9° | 90.0° |
| N13 | S14 | C17 | C22 | 98.8° | 90.0° |
| HN13 | N13 | S14 | O15 | 57.2° | 22.6° |
| HN13 | N13 | S14 | O16 | 68.4° | 155.9° |
| HN13 | N13 | S14 | C17 | 174.2° | 90.0° |
| O15 | S14 | O16 | C17 | 125.4° | 122.2° |
| O15 | S14 | C17 | C18 | 34.7° | 24.2° |
| O15 | S14 | C17 | C22 | 145.6° | 155.8° |
| O16 | S14 | C17 | C18 | 164.4° | 154.1° |
| O16 | S14 | C17 | C22 | 15.9° | 25.9° |
| S14 | C17 | C18 | C22 | 179.8° | 180.0° |
| S14 | C17 | C18 | C19 | 179.6° | 180.0° |
| S14 | C17 | C18 | H18 | 0.4° | 0.0° |
| S14 | C17 | C22 | C21 | 179.7° | 180.0° |
| S14 | C17 | C22 | H22 | 0.3° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.1° |
| C18 | C17 | C22 | H22 | 179.9° | 180.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.0° |
| C22 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C22 | C21 | C20 | 0.1° | 0.1° |
| C17 | C22 | C21 | H22 | 180.0° | 179.9° |
| C17 | C22 | C21 | H21 | 179.9° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | F23 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | C21 | F23 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C20 | F23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| F23 | C20 | C21 | C22 | 180.0° | 180.0° |
| F23 | C20 | C21 | H21 | 0.0° | 0.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
