B5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | F20 | sing | 1.35Å | 1.35Å | |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | CL19 | sing | 1.74Å | 1.73Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | O14 | sing | 1.36Å | 1.36Å | |
| O14 | C13 | sing | 1.43Å | 1.43Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | O11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C10 | N9 | sing | 1.35Å | 1.33Å | |
| N9 | C6 | sing | 1.40Å | 1.33Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | N8 | trip | 1.14Å | 1.14Å | |
| C4 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | F2 | sing | 1.40Å | 1.33Å | |
| C7 | F1 | sing | 1.40Å | 1.33Å | |
| C7 | F3 | sing | 1.40Å | 1.33Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| 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 | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C16 | 120.4° | 120.0° |
| C21 | C20 | F20 | 117.6° | 120.0° |
| C21 | C20 | C19 | 119.7° | 119.9° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C21 | C16 | C17 | 120.0° | 119.9° |
| C21 | C16 | O14 | 119.3° | 120.0° |
| C16 | C21 | H21 | 119.8° | 120.0° |
| F20 | C20 | C19 | 122.7° | 120.0° |
| C20 | C19 | CL19 | 122.4° | 120.0° |
| C20 | C19 | C18 | 119.7° | 120.1° |
| CL19 | C19 | C18 | 118.0° | 120.0° |
| C19 | C18 | C17 | 120.7° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C17 | C16 | 119.5° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.0° |
| C17 | C16 | O14 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C16 | O14 | C13 | 114.4° | 117.0° |
| O14 | C13 | C11 | 106.1° | 109.4° |
| O14 | C13 | H13 | 110.6° | 109.5° |
| O14 | C13 | H13A | 111.4° | 109.5° |
| C13 | C11 | O11 | 108.6° | 109.5° |
| C13 | C11 | C12 | 110.0° | 109.5° |
| C13 | C11 | C10 | 108.0° | 109.4° |
| C11 | C13 | H13 | 110.6° | 109.4° |
| C11 | C13 | H13A | 111.4° | 109.5° |
| O11 | C11 | C12 | 110.4° | 109.5° |
| O11 | C11 | C10 | 109.5° | 109.5° |
| C11 | O11 | HO11 | 109.5° | 114.0° |
| C12 | C11 | C10 | 110.3° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H12A | 109.5° | 109.4° |
| C11 | C12 | H12B | 109.5° | 109.4° |
| C11 | C10 | O10 | 120.6° | 120.0° |
| C11 | C10 | N9 | 114.3° | 120.0° |
| O10 | C10 | N9 | 125.1° | 120.0° |
| C10 | N9 | C6 | 126.1° | 120.0° |
| C10 | N9 | HN9 | 116.9° | 120.0° |
| N9 | C6 | C5 | 123.8° | 119.9° |
| N9 | C6 | C1 | 116.9° | 119.9° |
| C6 | N9 | HN9 | 116.9° | 120.1° |
| C5 | C6 | C1 | 119.2° | 120.2° |
| C6 | C5 | C4 | 122.2° | 120.1° |
| C6 | C5 | H5 | 118.9° | 120.0° |
| C6 | C1 | C2 | 119.6° | 120.1° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C5 | C4 | C3 | 117.5° | 119.9° |
| C5 | C4 | C7 | 119.8° | 120.1° |
| C4 | C5 | H5 | 118.9° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C2 | C1 | H1 | 120.2° | 119.9° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C8 | 116.2° | 120.1° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C8 | C3 | C4 | 122.9° | 120.0° |
| C3 | C8 | N8 | 179.2° | 179.9° |
| C3 | C4 | C7 | 122.6° | 120.0° |
| C4 | C7 | F2 | 113.5° | 109.4° |
| C4 | C7 | F1 | 112.7° | 109.5° |
| C4 | C7 | F3 | 110.2° | 109.5° |
| F2 | C7 | F1 | 105.0° | 109.4° |
| F2 | C7 | F3 | 107.7° | 109.5° |
| F1 | C7 | F3 | 107.4° | 109.5° |
| H13 | C13 | H13A | 106.9° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C16 | H21 | 180.0° | 179.7° |
| C21 | C20 | F20 | C19 | 179.7° | 180.0° |
| C21 | C20 | C19 | CL19 | 177.9° | 179.9° |
| C21 | C20 | C19 | C18 | 0.6° | 0.0° |
| C20 | C21 | C16 | C17 | 1.1° | 0.0° |
| C20 | C21 | C16 | O14 | 169.2° | 179.9° |
| C16 | C21 | C20 | F20 | 179.5° | 180.0° |
| C16 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C16 | C17 | C18 | 1.1° | 0.0° |
| C21 | C16 | C17 | O14 | 170.3° | 179.9° |
| C21 | C16 | O14 | C13 | 92.2° | 180.0° |
| C21 | C16 | C17 | H17 | 178.9° | 180.0° |
| F20 | C20 | C19 | CL19 | 1.9° | 0.1° |
| F20 | C20 | C19 | C18 | 179.7° | 180.0° |
| F20 | C20 | C21 | H21 | 0.6° | 0.3° |
| C20 | C19 | CL19 | C18 | 178.5° | 180.0° |
| C20 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C20 | C21 | H21 | 179.7° | 179.7° |
| C20 | C19 | C18 | H18 | 179.4° | 180.0° |
| CL19 | C19 | C18 | C17 | 177.9° | 180.0° |
| CL19 | C19 | C18 | H18 | 2.1° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | O14 | 169.2° | 180.0° |
| C17 | C16 | O14 | C13 | 97.4° | 0.1° |
| C17 | C16 | C21 | H21 | 178.8° | 179.7° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C16 | O14 | C13 | C11 | 173.3° | 180.0° |
| O14 | C16 | C21 | H21 | 10.8° | 0.3° |
| O14 | C16 | C17 | H17 | 10.8° | 0.1° |
| C16 | O14 | C13 | H13 | 66.7° | 60.0° |
| C16 | O14 | C13 | H13A | 52.0° | 60.0° |
| O14 | C13 | C11 | H13 | 120.0° | 120.0° |
| O14 | C13 | C11 | H13A | 121.3° | 120.0° |
| O14 | C13 | C11 | O11 | 156.4° | 60.0° |
| O14 | C13 | C11 | C12 | 82.6° | 60.0° |
| O14 | C13 | C11 | C10 | 37.7° | 180.0° |
| O14 | C13 | H13 | H13A | 121.4° | 120.1° |
| C13 | C11 | O11 | C12 | 120.6° | 120.0° |
| C13 | C11 | O11 | C10 | 117.8° | 119.9° |
| C13 | C11 | C12 | C10 | 119.0° | 120.0° |
| C13 | C11 | C10 | O10 | 92.0° | 25.0° |
| C13 | C11 | C10 | N9 | 85.8° | 155.0° |
| C11 | C13 | H13 | H13A | 121.4° | 120.0° |
| C13 | C11 | O11 | HO11 | 168.3° | 60.0° |
| C13 | C11 | C12 | H12 | 163.2° | 60.0° |
| C13 | C11 | C12 | H12A | 43.2° | 180.0° |
| C13 | C11 | C12 | H12B | 76.8° | 60.0° |
| O11 | C11 | C12 | C10 | 121.1° | 120.0° |
| O11 | C11 | C10 | O10 | 149.8° | 145.0° |
| O11 | C11 | C10 | N9 | 32.3° | 35.0° |
| O11 | C11 | C13 | H13 | 36.5° | 180.0° |
| O11 | C11 | C13 | H13A | 82.2° | 60.0° |
| O11 | C11 | C12 | H12 | 43.4° | 180.0° |
| O11 | C11 | C12 | H12A | 76.7° | 60.0° |
| O11 | C11 | C12 | H12B | 163.3° | 60.1° |
| C12 | C11 | C10 | O10 | 28.2° | 95.0° |
| C12 | C11 | C10 | N9 | 154.0° | 85.0° |
| C12 | C11 | C13 | H13 | 157.4° | 60.0° |
| C12 | C11 | C13 | H13A | 38.7° | 180.0° |
| C12 | C11 | O11 | HO11 | 71.1° | 179.9° |
| C11 | C12 | H12 | H12A | 120.0° | 119.9° |
| C11 | C12 | H12 | H12B | 120.0° | 119.9° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C11 | C10 | O10 | N9 | 177.6° | 180.0° |
| C11 | C10 | N9 | C6 | 178.9° | 174.7° |
| C10 | C11 | C13 | H13 | 82.2° | 60.0° |
| C10 | C11 | C13 | H13A | 159.1° | 60.0° |
| C10 | C11 | O11 | HO11 | 50.5° | 59.9° |
| C10 | C11 | C12 | H12 | 77.7° | 60.0° |
| C10 | C11 | C12 | H12A | 162.2° | 60.0° |
| C10 | C11 | C12 | H12B | 42.2° | 179.9° |
| C11 | C10 | N9 | HN9 | 1.1° | 5.3° |
| O10 | C10 | N9 | C6 | 1.2° | 5.3° |
| O10 | C10 | N9 | HN9 | 178.8° | 174.8° |
| C10 | N9 | C6 | HN9 | 180.0° | 180.0° |
| C10 | N9 | C6 | C5 | 4.8° | 146.6° |
| C10 | N9 | C6 | C1 | 179.7° | 33.7° |
| N9 | C6 | C5 | C1 | 175.4° | 179.8° |
| N9 | C6 | C5 | C4 | 175.0° | 180.0° |
| N9 | C6 | C1 | C2 | 175.4° | 180.0° |
| N9 | C6 | C5 | H5 | 5.1° | 0.1° |
| N9 | C6 | C1 | H1 | 4.6° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.4° | 0.2° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | C7 | 176.6° | 180.0° |
| C5 | C6 | N9 | HN9 | 175.2° | 33.5° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C1 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | N9 | HN9 | 0.3° | 146.3° |
| C1 | C6 | C5 | H5 | 179.5° | 179.7° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.2° |
| C5 | C4 | C3 | C8 | 179.9° | 180.0° |
| C5 | C4 | C3 | C7 | 176.8° | 180.0° |
| C5 | C4 | C7 | F2 | 141.7° | 0.0° |
| C5 | C4 | C7 | F1 | 22.5° | 120.0° |
| C5 | C4 | C7 | F3 | 97.4° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C8 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.2° |
| C2 | C3 | C8 | C4 | 180.0° | 179.8° |
| C2 | C3 | C8 | N8 | 24.7° | 35.5° |
| C2 | C3 | C4 | C7 | 176.8° | 179.7° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C8 | C3 | C4 | C7 | 3.2° | 0.1° |
| C8 | C3 | C2 | H2 | 0.1° | 0.1° |
| C4 | C3 | C8 | N8 | 155.4° | 144.3° |
| C3 | C4 | C7 | F2 | 41.6° | 179.9° |
| C3 | C4 | C7 | F1 | 160.8° | 60.0° |
| C3 | C4 | C7 | F3 | 79.3° | 60.1° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| C4 | C3 | C2 | H2 | 179.9° | 179.7° |
| C4 | C7 | F2 | F1 | 123.5° | 120.0° |
| C4 | C7 | F2 | F3 | 122.3° | 120.0° |
| C4 | C7 | F1 | F3 | 121.5° | 120.0° |
| C7 | C4 | C5 | H5 | 3.4° | 0.0° |
| F2 | C7 | F1 | F3 | 114.5° | 120.0° |
| H18 | C18 | C17 | H17 | 0.3° | 0.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
