QBB
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 | 1.39Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | O9 | doub | 1.22Å | 1.23Å | |
| C8 | N10 | sing | 1.35Å | 1.36Å | |
| N10 | C11 | sing | 1.40Å | 1.41Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | N17 | sing | 1.47Å | 1.47Å | |
| N17 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 1.01Å | 1.00Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 118.6° | 119.9° |
| F1 | C2 | C7 | 118.6° | 119.9° |
| C3 | C2 | C7 | 122.8° | 120.3° |
| C2 | C3 | C4 | 118.8° | 120.1° |
| C2 | C3 | H3 | 120.6° | 119.9° |
| C2 | C7 | C6 | 118.6° | 120.1° |
| C2 | C7 | H7 | 120.7° | 120.0° |
| C3 | C4 | C5 | 120.1° | 119.9° |
| C4 | C3 | H3 | 120.6° | 119.9° |
| C3 | C4 | H4 | 119.9° | 120.1° |
| C4 | C5 | C6 | 119.4° | 119.7° |
| C4 | C5 | C8 | 119.8° | 120.1° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C6 | C5 | C8 | 120.8° | 120.2° |
| C5 | C6 | C7 | 120.3° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C5 | C8 | O9 | 121.0° | 120.1° |
| C5 | C8 | N10 | 116.1° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.1° |
| C6 | C7 | H7 | 120.7° | 119.9° |
| O9 | C8 | N10 | 122.9° | 120.0° |
| C8 | N10 | C11 | 129.1° | 120.0° |
| C8 | N10 | HN10 | 115.5° | 120.0° |
| N10 | C11 | C12 | 122.4° | 120.1° |
| N10 | C11 | C22 | 118.3° | 120.2° |
| C11 | N10 | HN10 | 115.5° | 120.0° |
| C12 | C11 | C22 | 119.4° | 119.7° |
| C11 | C12 | C13 | 120.3° | 119.7° |
| C11 | C12 | H12 | 119.9° | 120.1° |
| C11 | C22 | C21 | 120.9° | 120.3° |
| C11 | C22 | H22 | 119.6° | 119.9° |
| C12 | C13 | C14 | 120.6° | 120.5° |
| C13 | C12 | H12 | 119.8° | 120.1° |
| C12 | C13 | H13 | 119.7° | 119.8° |
| C13 | C14 | C15 | 119.6° | 118.4° |
| C13 | C14 | C21 | 119.5° | 119.9° |
| C14 | C13 | H13 | 119.7° | 119.7° |
| C15 | C14 | C21 | 120.9° | 121.6° |
| C14 | C15 | C16 | 111.7° | 110.0° |
| C14 | C15 | H15 | 108.9° | 109.4° |
| C14 | C15 | H15A | 108.9° | 109.4° |
| C14 | C21 | C20 | 120.8° | 121.8° |
| C14 | C21 | C22 | 119.4° | 119.8° |
| C15 | C16 | N17 | 110.0° | 108.5° |
| C16 | C15 | H15 | 108.9° | 109.4° |
| C16 | C15 | H15A | 108.9° | 109.4° |
| C15 | C16 | H16 | 109.3° | 109.7° |
| C15 | C16 | H16A | 109.3° | 109.7° |
| C16 | N17 | C20 | 110.7° | 110.3° |
| N17 | C16 | H16 | 109.3° | 109.6° |
| N17 | C16 | H16A | 109.3° | 109.6° |
| C16 | N17 | HN17 | 109.2° | 111.0° |
| N17 | C20 | C21 | 113.2° | 110.5° |
| C20 | N17 | HN17 | 109.1° | 111.0° |
| N17 | C20 | H20 | 108.5° | 109.3° |
| N17 | C20 | H20A | 108.5° | 109.3° |
| C20 | C21 | C22 | 119.8° | 118.4° |
| C21 | C20 | H20 | 108.5° | 109.3° |
| C21 | C20 | H20A | 108.5° | 109.3° |
| C21 | C22 | H22 | 119.6° | 119.8° |
| H15 | C15 | H15A | 109.4° | 109.3° |
| H16 | C16 | H16A | 109.5° | 109.8° |
| H20 | C20 | H20A | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C7 | 179.9° | 179.7° |
| F1 | C2 | C3 | C4 | 179.5° | 180.0° |
| F1 | C2 | C7 | C6 | 179.7° | 179.8° |
| F1 | C2 | C3 | H3 | 0.5° | 0.0° |
| F1 | C2 | C7 | H7 | 0.3° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.5° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C3 | C2 | C7 | H7 | 179.8° | 179.7° |
| C7 | C2 | C3 | C4 | 0.4° | 0.3° |
| C2 | C7 | C6 | C5 | 0.1° | 0.5° |
| C2 | C7 | C6 | H7 | 180.0° | 179.8° |
| C7 | C2 | C3 | H3 | 179.6° | 179.7° |
| C2 | C7 | C6 | H6 | 179.9° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C8 | 179.5° | 180.0° |
| C4 | C5 | C6 | C8 | 179.5° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.2° |
| C4 | C5 | C8 | O9 | 31.9° | 0.0° |
| C4 | C5 | C8 | N10 | 148.1° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | C8 | O9 | 147.7° | 180.0° |
| C6 | C5 | C8 | N10 | 32.4° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 179.7° |
| C8 | C5 | C6 | C7 | 179.7° | 179.8° |
| C5 | C8 | O9 | N10 | 180.0° | 180.0° |
| C5 | C8 | N10 | C11 | 169.2° | 175.3° |
| C8 | C5 | C4 | H4 | 0.4° | 0.0° |
| C8 | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | C8 | N10 | HN10 | 10.8° | 4.7° |
| O9 | C8 | N10 | C11 | 10.9° | 4.7° |
| O9 | C8 | N10 | HN10 | 169.1° | 175.3° |
| C8 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C8 | N10 | C11 | C12 | 2.8° | 35.1° |
| C8 | N10 | C11 | C22 | 178.0° | 145.2° |
| N10 | C11 | C12 | C22 | 179.2° | 179.7° |
| N10 | C11 | C12 | C13 | 179.6° | 180.0° |
| N10 | C11 | C22 | C21 | 179.4° | 179.8° |
| N10 | C11 | C12 | H12 | 0.5° | 0.0° |
| N10 | C11 | C22 | H22 | 0.5° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C22 | C21 | 0.2° | 0.5° |
| C12 | C11 | N10 | HN10 | 177.2° | 144.9° |
| C11 | C12 | C13 | H13 | 179.6° | 179.9° |
| C12 | C11 | C22 | H22 | 179.7° | 179.7° |
| C22 | C11 | C12 | C13 | 0.4° | 0.3° |
| C11 | C22 | C21 | C14 | 0.1° | 0.4° |
| C11 | C22 | C21 | C20 | 179.4° | 180.0° |
| C11 | C22 | C21 | H22 | 180.0° | 179.8° |
| C22 | C11 | N10 | HN10 | 2.0° | 34.8° |
| C22 | C11 | C12 | H12 | 179.6° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.9° | 179.8° |
| C12 | C13 | C14 | C21 | 0.2° | 0.1° |
| C13 | C14 | C15 | C21 | 179.7° | 179.9° |
| C13 | C14 | C15 | C16 | 162.8° | 163.2° |
| C13 | C14 | C21 | C20 | 179.4° | 179.7° |
| C13 | C14 | C21 | C22 | 0.0° | 0.1° |
| C14 | C13 | C12 | H12 | 179.7° | 179.9° |
| C13 | C14 | C15 | H15 | 76.8° | 76.6° |
| C13 | C14 | C15 | H15A | 42.5° | 43.1° |
| C14 | C15 | C16 | H15 | 120.4° | 120.2° |
| C14 | C15 | C16 | H15A | 120.4° | 120.2° |
| C14 | C15 | C16 | N17 | 49.1° | 50.4° |
| C15 | C14 | C21 | C20 | 0.3° | 0.4° |
| C15 | C14 | C21 | C22 | 179.7° | 180.0° |
| C15 | C14 | C13 | H13 | 0.1° | 0.2° |
| C14 | C15 | H15 | H15A | 119.0° | 119.7° |
| C14 | C15 | C16 | H16 | 169.1° | 170.1° |
| C14 | C15 | C16 | H16A | 71.0° | 69.2° |
| C21 | C14 | C15 | C16 | 16.8° | 16.9° |
| C14 | C21 | C20 | N17 | 15.8° | 17.5° |
| C14 | C21 | C20 | C22 | 179.4° | 179.6° |
| C21 | C14 | C13 | H13 | 179.8° | 180.0° |
| C21 | C14 | C15 | H15 | 103.5° | 103.2° |
| C21 | C14 | C15 | H15A | 137.2° | 137.1° |
| C14 | C21 | C20 | H20 | 136.3° | 137.8° |
| C14 | C21 | C20 | H20A | 104.8° | 102.8° |
| C14 | C21 | C22 | H22 | 179.9° | 179.8° |
| C15 | C16 | N17 | H16 | 120.1° | 119.7° |
| C15 | C16 | N17 | H16A | 120.1° | 119.7° |
| C15 | C16 | N17 | C20 | 66.6° | 71.3° |
| C16 | C15 | H15 | H15A | 118.9° | 119.7° |
| C15 | C16 | H16 | H16A | 119.8° | 120.6° |
| C15 | C16 | N17 | HN17 | 53.6° | 52.2° |
| C16 | N17 | C20 | HN17 | 120.2° | 123.4° |
| C16 | N17 | C20 | C21 | 48.7° | 52.5° |
| N17 | C16 | C15 | H15 | 71.3° | 69.7° |
| N17 | C16 | C15 | H15A | 169.4° | 170.6° |
| N17 | C16 | H16 | H16A | 119.7° | 120.4° |
| C16 | N17 | C20 | H20 | 169.2° | 172.8° |
| C16 | N17 | C20 | H20A | 71.9° | 67.7° |
| N17 | C20 | C21 | H20 | 120.6° | 120.3° |
| N17 | C20 | C21 | H20A | 120.6° | 120.3° |
| N17 | C20 | C21 | C22 | 164.8° | 162.9° |
| C20 | N17 | C16 | H16 | 173.4° | 169.0° |
| C20 | N17 | C16 | H16A | 53.5° | 48.4° |
| N17 | C20 | H20 | H20A | 118.3° | 119.5° |
| C21 | C20 | N17 | HN17 | 71.5° | 70.9° |
| C21 | C20 | H20 | H20A | 118.3° | 119.5° |
| C20 | C21 | C22 | H22 | 0.6° | 0.2° |
| C22 | C21 | C20 | H20 | 44.2° | 42.6° |
| C22 | C21 | C20 | H20A | 74.7° | 76.8° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H12 | C12 | C13 | H13 | 0.4° | 0.1° |
| H15 | C15 | C16 | H16 | 48.8° | 49.9° |
| H15 | C15 | C16 | H16A | 168.6° | 170.6° |
| H15A | C15 | C16 | H16 | 70.5° | 69.7° |
| H15A | C15 | C16 | H16A | 49.4° | 51.0° |
| H16 | C16 | N17 | HN17 | 66.5° | 67.6° |
| H16A | C16 | N17 | HN17 | 173.7° | 171.8° |
| HN17 | N17 | C20 | H20 | 49.0° | 49.3° |
| HN17 | N17 | C20 | H20A | 167.9° | 168.8° |
