B67
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C7 | sing | 1.40Å | 1.33Å | |
| C7 | F2 | sing | 1.40Å | 1.33Å | |
| C7 | F3 | sing | 1.40Å | 1.33Å | |
| C7 | C4 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | N8 | sing | 1.48Å | 1.33Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| N8 | O2 | doub | 1.22Å | 1.42Å | |
| O1 | N8 | sing | 1.22Å | 1.42Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | N9 | sing | 1.40Å | 1.33Å | |
| N9 | C10 | sing | 1.35Å | 1.33Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | O11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | O14 | sing | 1.43Å | 1.44Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| O14 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | F17 | sing | 1.35Å | 1.35Å | |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | F18 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | F19 | sing | 1.35Å | 1.35Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | F20 | sing | 1.35Å | 1.35Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | F21 | sing | 1.35Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C7 | F2 | 106.8° | 109.4° |
| F1 | C7 | F3 | 105.9° | 109.5° |
| F1 | C7 | C4 | 111.4° | 109.5° |
| F2 | C7 | F3 | 109.7° | 109.5° |
| F2 | C7 | C4 | 110.5° | 109.5° |
| F3 | C7 | C4 | 112.3° | 109.5° |
| C7 | C4 | C5 | 118.7° | 120.0° |
| C7 | C4 | C3 | 123.7° | 119.9° |
| C5 | C4 | C3 | 117.5° | 120.1° |
| C4 | C5 | C6 | 123.1° | 119.9° |
| C4 | C5 | H5 | 118.5° | 120.0° |
| C4 | C3 | N8 | 123.8° | 119.9° |
| C4 | C3 | C2 | 119.8° | 120.1° |
| C6 | C5 | H5 | 118.4° | 120.1° |
| C5 | C6 | C1 | 118.5° | 119.9° |
| C5 | C6 | N9 | 122.7° | 120.0° |
| N8 | C3 | C2 | 115.7° | 119.9° |
| C3 | N8 | O2 | 118.5° | 120.0° |
| C3 | N8 | O1 | 123.3° | 120.0° |
| C3 | C2 | C1 | 121.9° | 120.1° |
| C3 | C2 | H2 | 119.1° | 120.0° |
| O2 | N8 | O1 | 118.1° | 120.0° |
| C1 | C2 | H2 | 119.1° | 119.9° |
| C2 | C1 | C6 | 119.1° | 119.9° |
| C2 | C1 | H1 | 120.4° | 120.1° |
| C6 | C1 | H1 | 120.4° | 120.0° |
| C1 | C6 | N9 | 118.7° | 120.1° |
| C6 | N9 | C10 | 124.7° | 120.0° |
| C6 | N9 | HN9 | 117.6° | 120.0° |
| C10 | N9 | HN9 | 117.6° | 120.0° |
| N9 | C10 | O10 | 124.9° | 120.1° |
| N9 | C10 | C11 | 114.6° | 120.0° |
| O10 | C10 | C11 | 120.6° | 120.0° |
| C10 | C11 | O11 | 109.5° | 109.5° |
| C10 | C11 | C12 | 110.0° | 109.5° |
| C10 | C11 | C13 | 108.1° | 109.5° |
| O11 | C11 | C12 | 110.2° | 109.5° |
| O11 | C11 | C13 | 109.9° | 109.5° |
| C11 | O11 | HO11 | 109.5° | 114.0° |
| C12 | C11 | C13 | 109.1° | 109.4° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.4° | 109.5° |
| C11 | C13 | O14 | 113.0° | 109.5° |
| C11 | C13 | H13 | 108.3° | 109.4° |
| C11 | C13 | H13A | 107.6° | 109.4° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| O14 | C13 | H13 | 108.3° | 109.5° |
| O14 | C13 | H13A | 107.5° | 109.5° |
| C13 | O14 | C16 | 112.2° | 117.0° |
| H13 | C13 | H13A | 112.2° | 109.5° |
| O14 | C16 | C17 | 120.2° | 120.0° |
| O14 | C16 | C21 | 119.9° | 120.0° |
| C17 | C16 | C21 | 119.8° | 120.0° |
| C16 | C17 | F17 | 118.1° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C21 | C20 | 120.4° | 120.0° |
| C16 | C21 | F21 | 117.5° | 120.0° |
| F17 | C17 | C18 | 121.6° | 120.0° |
| C17 | C18 | F18 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| F18 | C18 | C19 | 120.5° | 120.0° |
| C18 | C19 | F19 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| F19 | C19 | C20 | 119.8° | 120.0° |
| C19 | C20 | F20 | 120.4° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| F20 | C20 | C21 | 119.9° | 120.0° |
| C20 | C21 | F21 | 122.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C7 | F2 | F3 | 114.4° | 120.0° |
| F1 | C7 | F2 | C4 | 121.3° | 120.0° |
| F1 | C7 | F3 | C4 | 121.8° | 120.0° |
| F1 | C7 | C4 | C5 | 15.9° | 0.0° |
| F1 | C7 | C4 | C3 | 160.3° | 179.7° |
| F2 | C7 | F3 | C4 | 123.2° | 120.0° |
| F2 | C7 | C4 | C5 | 102.7° | 119.9° |
| F2 | C7 | C4 | C3 | 81.2° | 59.7° |
| F3 | C7 | C4 | C5 | 134.5° | 120.0° |
| F3 | C7 | C4 | C3 | 41.7° | 60.3° |
| C7 | C4 | C5 | C3 | 176.4° | 179.7° |
| C7 | C4 | C5 | C6 | 175.8° | 180.0° |
| C7 | C4 | C5 | H5 | 4.2° | 0.1° |
| C7 | C4 | C3 | N8 | 15.3° | 0.1° |
| C7 | C4 | C3 | C2 | 174.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | N8 | 168.6° | 179.7° |
| C5 | C4 | C3 | C2 | 1.6° | 0.4° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C4 | C5 | C6 | N9 | 175.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | H5 | 179.4° | 179.8° |
| C4 | C3 | N8 | C2 | 170.5° | 179.9° |
| C4 | C3 | N8 | O2 | 174.3° | 179.9° |
| C4 | C3 | N8 | O1 | 2.2° | 0.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.1° |
| C4 | C3 | C2 | H2 | 178.6° | 180.0° |
| C5 | C6 | C1 | C2 | 0.8° | 0.2° |
| C5 | C6 | C1 | N9 | 176.7° | 180.0° |
| C5 | C6 | C1 | H1 | 179.1° | 180.0° |
| C5 | C6 | N9 | C10 | 0.4° | 144.9° |
| C5 | C6 | N9 | HN9 | 179.5° | 35.1° |
| H5 | C5 | C6 | C1 | 179.4° | 180.0° |
| H5 | C5 | C6 | N9 | 4.1° | 0.0° |
| C3 | N8 | O2 | O1 | 176.7° | 179.9° |
| N8 | C3 | C2 | C1 | 169.5° | 179.9° |
| N8 | C3 | C2 | H2 | 10.5° | 0.1° |
| C2 | C3 | N8 | O2 | 15.2° | 0.0° |
| C2 | C3 | N8 | O1 | 168.3° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | N9 | 175.8° | 179.8° |
| H2 | C2 | C1 | C6 | 179.9° | 179.8° |
| H2 | C2 | C1 | H1 | 0.1° | 0.0° |
| C1 | C6 | N9 | C10 | 177.0° | 35.1° |
| C1 | C6 | N9 | HN9 | 3.0° | 144.9° |
| H1 | C1 | C6 | N9 | 4.2° | 0.0° |
| C6 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C6 | N9 | C10 | O10 | 0.8° | 4.7° |
| C6 | N9 | C10 | C11 | 178.6° | 175.4° |
| N9 | C10 | O10 | C11 | 179.4° | 179.9° |
| N9 | C10 | C11 | O11 | 4.5° | 35.0° |
| N9 | C10 | C11 | C12 | 125.9° | 85.0° |
| N9 | C10 | C11 | C13 | 115.1° | 155.0° |
| HN9 | N9 | C10 | O10 | 179.2° | 175.3° |
| HN9 | N9 | C10 | C11 | 1.4° | 4.6° |
| O10 | C10 | C11 | O11 | 176.0° | 145.0° |
| O10 | C10 | C11 | C12 | 54.7° | 94.9° |
| O10 | C10 | C11 | C13 | 64.3° | 25.1° |
| C10 | C11 | O11 | C12 | 121.2° | 120.1° |
| C10 | C11 | O11 | C13 | 118.6° | 120.0° |
| C10 | C11 | C12 | C13 | 118.4° | 120.0° |
| C10 | C11 | O11 | HO11 | 63.2° | 60.0° |
| C10 | C11 | C12 | H12 | 73.2° | 60.0° |
| C10 | C11 | C12 | H12A | 166.8° | 180.0° |
| C10 | C11 | C12 | H12B | 46.8° | 59.9° |
| C10 | C11 | C13 | O14 | 67.2° | 180.0° |
| C10 | C11 | C13 | H13 | 52.8° | 60.0° |
| C10 | C11 | C13 | H13A | 174.3° | 60.0° |
| O11 | C11 | C12 | C13 | 120.8° | 119.9° |
| O11 | C11 | C12 | H12 | 47.7° | 60.0° |
| O11 | C11 | C12 | H12A | 72.3° | 60.0° |
| O11 | C11 | C12 | H12B | 167.6° | 180.0° |
| O11 | C11 | C13 | O14 | 52.2° | 60.0° |
| O11 | C11 | C13 | H13 | 172.2° | 60.0° |
| O11 | C11 | C13 | H13A | 66.3° | 180.0° |
| C12 | C11 | O11 | HO11 | 57.9° | 180.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.1° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C12 | C11 | C13 | O14 | 173.2° | 60.0° |
| C12 | C11 | C13 | H13 | 66.8° | 179.9° |
| C12 | C11 | C13 | H13A | 54.7° | 60.1° |
| C13 | C11 | O11 | HO11 | 178.2° | 60.1° |
| C13 | C11 | C12 | H12 | 168.5° | 180.0° |
| C13 | C11 | C12 | H12A | 48.4° | 60.0° |
| C13 | C11 | C12 | H12B | 71.6° | 60.1° |
| C11 | C13 | O14 | H13 | 120.0° | 120.0° |
| C11 | C13 | O14 | H13A | 118.5° | 120.0° |
| C11 | C13 | H13 | H13A | 118.6° | 119.9° |
| C11 | C13 | O14 | C16 | 131.2° | 180.0° |
| H12 | C12 | H12A | H12B | 120.0° | 119.9° |
| O14 | C13 | H13 | H13A | 118.6° | 120.1° |
| C13 | O14 | C16 | C17 | 107.2° | 90.0° |
| C13 | O14 | C16 | C21 | 74.5° | 90.2° |
| H13 | C13 | O14 | C16 | 11.2° | 60.0° |
| H13A | C13 | O14 | C16 | 110.3° | 60.0° |
| O14 | C16 | C17 | C21 | 178.2° | 179.8° |
| O14 | C16 | C17 | F17 | 1.2° | 0.0° |
| O14 | C16 | C17 | C18 | 178.6° | 180.0° |
| O14 | C16 | C21 | C20 | 179.7° | 179.8° |
| O14 | C16 | C21 | F21 | 2.0° | 0.0° |
| C16 | C17 | F17 | C18 | 179.8° | 180.0° |
| C16 | C17 | C18 | F18 | 177.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.9° | 0.0° |
| C17 | C16 | C21 | C20 | 1.5° | 0.5° |
| C17 | C16 | C21 | F21 | 176.2° | 179.7° |
| C21 | C16 | C17 | F17 | 179.5° | 179.7° |
| C21 | C16 | C17 | C18 | 0.3° | 0.2° |
| C16 | C21 | C20 | C19 | 1.3° | 0.5° |
| C16 | C21 | C20 | F20 | 176.2° | 179.8° |
| C16 | C21 | C20 | F21 | 177.6° | 179.8° |
| F17 | C17 | C18 | F18 | 2.8° | 0.0° |
| F17 | C17 | C18 | C19 | 179.3° | 180.0° |
| C17 | C18 | F18 | C19 | 178.0° | 180.0° |
| C17 | C18 | C19 | F19 | 176.9° | 180.0° |
| C17 | C18 | C19 | C20 | 1.1° | 0.0° |
| F18 | C18 | C19 | F19 | 5.2° | 0.0° |
| F18 | C18 | C19 | C20 | 176.9° | 180.0° |
| C18 | C19 | F19 | C20 | 178.0° | 180.0° |
| C18 | C19 | C20 | F20 | 177.5° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.3° |
| F19 | C19 | C20 | F20 | 0.5° | 0.0° |
| F19 | C19 | C20 | C21 | 178.0° | 179.7° |
| C19 | C20 | F20 | C21 | 177.5° | 179.7° |
| C19 | C20 | C21 | F21 | 176.3° | 179.7° |
| F20 | C20 | C21 | F21 | 6.2° | 0.0° |
