B66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | N19 | sing | 1.48Å | 1.33Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| N19 | O20 | sing | 1.22Å | 1.42Å | |
| N19 | O19 | doub | 1.22Å | 1.42Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | O14 | sing | 1.36Å | 1.36Å | |
| O14 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C11 | O11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C10 | O10 | sing | 1.43Å | 1.23Å | |
| C10 | N9 | sing | 1.46Å | 1.33Å | |
| N9 | C6 | sing | 1.39Å | 1.33Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| 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 | F3 | sing | 1.40Å | 1.33Å | |
| C7 | F1 | sing | 1.40Å | 1.33Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| O10 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | C21 | 120.2° | 120.1° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.1° |
| C17 | C16 | C19 | 119.5° | 119.9° |
| C17 | C16 | O14 | 118.8° | 120.0° |
| C21 | C18 | H18 | 119.9° | 120.0° |
| C18 | C21 | N19 | 120.2° | 120.0° |
| C18 | C21 | C20 | 119.6° | 120.1° |
| N19 | C21 | C20 | 120.2° | 119.9° |
| C21 | N19 | O20 | 120.3° | 120.0° |
| C21 | N19 | O19 | 120.3° | 120.0° |
| C21 | C20 | C19 | 120.2° | 120.0° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| O20 | N19 | O19 | 119.4° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C20 | C19 | C16 | 120.3° | 119.9° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C16 | C19 | H19 | 119.9° | 120.0° |
| C19 | C16 | O14 | 121.7° | 120.1° |
| C16 | O14 | C13 | 113.9° | 117.0° |
| O14 | C13 | C11 | 107.7° | 109.5° |
| O14 | C13 | H13 | 110.1° | 109.5° |
| O14 | C13 | H13A | 110.5° | 109.5° |
| C11 | C13 | H13 | 110.1° | 109.4° |
| C11 | C13 | H13A | 110.5° | 109.5° |
| C13 | C11 | O11 | 109.2° | 109.4° |
| C13 | C11 | C12 | 109.7° | 109.5° |
| C13 | C11 | C10 | 108.4° | 109.5° |
| H13 | C13 | H13A | 108.1° | 109.5° |
| O11 | C11 | C12 | 110.4° | 109.4° |
| O11 | C11 | C10 | 108.9° | 109.5° |
| C11 | O11 | HO11 | 109.5° | 114.0° |
| C12 | C11 | C10 | 110.3° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.4° | 109.5° |
| C11 | C10 | O10 | 121.2° | 109.5° |
| C11 | C10 | N9 | 113.5° | 109.4° |
| C11 | C10 | H15 | 139.2° | 109.4° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| O10 | C10 | N9 | 125.2° | 109.5° |
| O10 | C10 | H15 | 29.5° | 109.5° |
| C10 | O10 | H16 | 109.5° | 114.0° |
| C10 | N9 | C6 | 126.4° | 120.0° |
| C10 | N9 | HN9 | 104.2° | 120.0° |
| N9 | C10 | H15 | 102.9° | 109.5° |
| C6 | N9 | HN9 | 104.1° | 120.0° |
| N9 | C6 | C5 | 123.5° | 119.9° |
| N9 | C6 | C1 | 117.4° | 119.9° |
| C5 | C6 | C1 | 119.1° | 120.2° |
| C6 | C5 | C4 | 122.2° | 120.1° |
| C6 | C5 | H5 | 118.9° | 120.0° |
| C6 | C1 | C2 | 119.7° | 120.1° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C4 | C5 | H5 | 118.9° | 119.9° |
| C5 | C4 | C3 | 117.6° | 119.9° |
| C5 | C4 | C7 | 119.4° | 120.1° |
| C2 | C1 | H1 | 120.2° | 119.9° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | H2 | 119.7° | 120.1° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C8 | 116.3° | 120.1° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C8 | C3 | C4 | 122.9° | 120.1° |
| C3 | C8 | N8 | 179.5° | 180.0° |
| C3 | C4 | C7 | 123.1° | 120.0° |
| C4 | C7 | F2 | 109.8° | 109.5° |
| C4 | C7 | F3 | 113.2° | 109.5° |
| C4 | C7 | F1 | 112.5° | 109.5° |
| F2 | C7 | F3 | 108.1° | 109.4° |
| F2 | C7 | F1 | 107.4° | 109.4° |
| F3 | C7 | F1 | 105.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H17 | 180.0° | 179.7° |
| C17 | C18 | C21 | H18 | 180.0° | 180.0° |
| C17 | C18 | C21 | N19 | 178.5° | 180.0° |
| C17 | C18 | C21 | C20 | 0.0° | 0.0° |
| C18 | C17 | C16 | C19 | 0.1° | 0.0° |
| C18 | C17 | C16 | O14 | 177.4° | 180.0° |
| C16 | C17 | C18 | C21 | 0.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C16 | C19 | C20 | 0.0° | 0.0° |
| C17 | C16 | C19 | O14 | 177.2° | 179.9° |
| C17 | C16 | C19 | H19 | 180.0° | 180.0° |
| C17 | C16 | O14 | C13 | 136.1° | 179.9° |
| H17 | C17 | C18 | C21 | 179.9° | 179.7° |
| H17 | C17 | C18 | H18 | 0.1° | 0.3° |
| H17 | C17 | C16 | C19 | 179.9° | 179.7° |
| H17 | C17 | C16 | O14 | 2.6° | 0.3° |
| C18 | C21 | N19 | C20 | 178.4° | 180.0° |
| C18 | C21 | N19 | O20 | 177.4° | 0.0° |
| C18 | C21 | N19 | O19 | 0.8° | 180.0° |
| C18 | C21 | C20 | C19 | 0.1° | 0.0° |
| C18 | C21 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C21 | N19 | 1.5° | 0.0° |
| H18 | C18 | C21 | C20 | 180.0° | 180.0° |
| C21 | N19 | O20 | O19 | 178.2° | 179.9° |
| N19 | C21 | C20 | C19 | 178.4° | 180.0° |
| N19 | C21 | C20 | H20 | 1.6° | 0.0° |
| C20 | C21 | N19 | O20 | 4.2° | 180.0° |
| C20 | C21 | N19 | O19 | 177.7° | 0.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | C16 | 0.0° | 0.0° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C19 | C16 | H19 | 180.0° | 180.0° |
| C20 | C19 | C16 | O14 | 177.2° | 180.0° |
| H20 | C20 | C19 | C16 | 180.0° | 179.9° |
| H20 | C20 | C19 | H19 | 0.1° | 0.0° |
| C19 | C16 | O14 | C13 | 46.7° | 0.0° |
| H19 | C19 | C16 | O14 | 2.8° | 0.1° |
| C16 | O14 | C13 | C11 | 153.8° | 180.0° |
| C16 | O14 | C13 | H13 | 86.2° | 60.1° |
| C16 | O14 | C13 | H13A | 33.1° | 60.0° |
| O14 | C13 | C11 | H13 | 120.0° | 120.0° |
| O14 | C13 | C11 | H13A | 120.7° | 120.1° |
| O14 | C13 | H13 | H13A | 120.7° | 120.1° |
| O14 | C13 | C11 | O11 | 65.4° | 60.0° |
| O14 | C13 | C11 | C12 | 173.4° | 59.9° |
| O14 | C13 | C11 | C10 | 53.0° | 180.0° |
| C11 | C13 | H13 | H13A | 120.7° | 120.0° |
| C13 | C11 | O11 | C12 | 120.7° | 119.9° |
| C13 | C11 | O11 | C10 | 118.1° | 120.0° |
| C13 | C11 | C12 | C10 | 119.3° | 120.0° |
| C13 | C11 | O11 | HO11 | 175.9° | 60.1° |
| C13 | C11 | C12 | H12 | 166.8° | 60.0° |
| C13 | C11 | C12 | H12A | 46.8° | 180.0° |
| C13 | C11 | C12 | H12B | 73.2° | 60.0° |
| C13 | C11 | C10 | O10 | 71.6° | 60.0° |
| C13 | C11 | C10 | N9 | 106.1° | 180.0° |
| C13 | C11 | C10 | H15 | 102.7° | 60.0° |
| H13 | C13 | C11 | O11 | 54.6° | 179.9° |
| H13 | C13 | C11 | C12 | 66.6° | 60.0° |
| H13 | C13 | C11 | C10 | 173.0° | 60.0° |
| H13A | C13 | C11 | O11 | 173.9° | 60.1° |
| H13A | C13 | C11 | C12 | 52.7° | 180.0° |
| H13A | C13 | C11 | C10 | 67.7° | 60.0° |
| O11 | C11 | C12 | C10 | 120.4° | 120.0° |
| O11 | C11 | C12 | H12 | 46.4° | 179.9° |
| O11 | C11 | C12 | H12A | 73.6° | 60.1° |
| O11 | C11 | C12 | H12B | 166.4° | 59.9° |
| O11 | C11 | C10 | O10 | 169.8° | 60.0° |
| O11 | C11 | C10 | N9 | 12.5° | 60.0° |
| O11 | C11 | C10 | H15 | 138.6° | 180.0° |
| C12 | C11 | O11 | HO11 | 55.2° | 180.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C12 | C11 | C10 | O10 | 48.5° | 180.0° |
| C12 | C11 | C10 | N9 | 133.8° | 60.0° |
| C12 | C11 | C10 | H15 | 17.3° | 60.0° |
| C10 | C11 | O11 | HO11 | 66.0° | 59.9° |
| C10 | C11 | C12 | H12 | 73.9° | 60.0° |
| C10 | C11 | C12 | H12A | 166.1° | 60.0° |
| C10 | C11 | C12 | H12B | 46.1° | 180.0° |
| C11 | C10 | O10 | N9 | 177.4° | 120.0° |
| C11 | C10 | O10 | H15 | 136.7° | 120.0° |
| C11 | C10 | N9 | H15 | 161.2° | 119.9° |
| C11 | C10 | N9 | C6 | 179.7° | 145.0° |
| C11 | C10 | N9 | HN9 | 59.7° | 35.1° |
| C11 | C10 | O10 | H16 | 78.1° | 60.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| O10 | C10 | N9 | H15 | 21.3° | 120.1° |
| O10 | C10 | N9 | C6 | 2.1° | 95.0° |
| O10 | C10 | N9 | HN9 | 117.9° | 84.9° |
| C10 | N9 | C6 | HN9 | 120.0° | 179.9° |
| C10 | N9 | C6 | C5 | 0.3° | 180.0° |
| C10 | N9 | C6 | C1 | 179.8° | 0.3° |
| N9 | C10 | O10 | H16 | 99.3° | 60.0° |
| N9 | C6 | C5 | C1 | 179.6° | 179.7° |
| N9 | C6 | C5 | C4 | 179.5° | 180.0° |
| N9 | C6 | C5 | H5 | 0.5° | 0.1° |
| N9 | C6 | C1 | C2 | 179.6° | 180.0° |
| N9 | C6 | C1 | H1 | 0.4° | 0.0° |
| C6 | N9 | C10 | H15 | 19.1° | 25.1° |
| HN9 | N9 | C6 | C5 | 119.8° | 0.0° |
| HN9 | N9 | C6 | C1 | 59.8° | 179.8° |
| HN9 | N9 | C10 | H15 | 139.1° | 155.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.0° | 0.2° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | C7 | 178.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.2° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | C8 | 179.5° | 180.0° |
| C5 | C4 | C3 | C7 | 178.0° | 180.0° |
| C5 | C4 | C7 | F2 | 95.6° | 0.0° |
| C5 | C4 | C7 | F3 | 143.5° | 120.0° |
| C5 | C4 | C7 | F1 | 23.9° | 119.9° |
| H5 | C5 | C4 | C3 | 180.0° | 179.9° |
| H5 | C5 | C4 | C7 | 1.9° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C8 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| C2 | C3 | C8 | C4 | 179.6° | 179.7° |
| C2 | C3 | C8 | N8 | 39.3° | 43.3° |
| C2 | C3 | C4 | C7 | 178.1° | 179.8° |
| H2 | C2 | C3 | C8 | 0.6° | 0.1° |
| H2 | C2 | C3 | C4 | 179.8° | 179.7° |
| C8 | C3 | C4 | C7 | 1.5° | 0.0° |
| C4 | C3 | C8 | N8 | 141.1° | 137.0° |
| C3 | C4 | C7 | F2 | 82.4° | 180.0° |
| C3 | C4 | C7 | F3 | 38.5° | 60.0° |
| C3 | C4 | C7 | F1 | 158.1° | 60.0° |
| C4 | C7 | F2 | F3 | 123.9° | 120.0° |
| C4 | C7 | F2 | F1 | 122.6° | 120.0° |
| C4 | C7 | F3 | F1 | 123.5° | 120.1° |
| F2 | C7 | F3 | F1 | 114.7° | 119.9° |
| H15 | C10 | O10 | H16 | 145.2° | 179.9° |
