BQM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F6 | C12 | sing | 1.40Å | 1.32Å | |
| C12 | F4 | sing | 1.40Å | 1.30Å | |
| C12 | F5 | sing | 1.40Å | 1.33Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C9 | doub | 1.37Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | F3 | sing | 1.40Å | 1.31Å | |
| C10 | F2 | sing | 1.40Å | 1.31Å | |
| C10 | F1 | sing | 1.40Å | 1.32Å | |
| C13 | S | sing | 1.76Å | 1.71Å | |
| C13 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| S | C14 | sing | 1.76Å | 1.71Å | |
| C14 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | N2 | sing | 1.40Å | 1.36Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.37Å | 1.39Å | Aromatic |
| C21 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C6 | doub | 1.35Å | 1.33Å | |
| C6 | C1 | sing | 1.46Å | 1.48Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C5 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F6 | C12 | F4 | 112.1° | 109.4° |
| F6 | C12 | F5 | 99.9° | 109.5° |
| F6 | C12 | C11 | 110.9° | 109.5° |
| F4 | C12 | F5 | 111.5° | 109.5° |
| F4 | C12 | C11 | 112.9° | 109.4° |
| F5 | C12 | C11 | 108.6° | 109.5° |
| C12 | C11 | C9 | 120.9° | 120.0° |
| C12 | C11 | C13 | 119.3° | 119.9° |
| C9 | C11 | C13 | 119.6° | 120.1° |
| C11 | C9 | C10 | 122.2° | 120.1° |
| C11 | C9 | C8 | 119.5° | 119.9° |
| C11 | C13 | S | 123.1° | 119.9° |
| C11 | C13 | C20 | 119.6° | 120.2° |
| C10 | C9 | C8 | 117.9° | 120.0° |
| C9 | C10 | F3 | 119.0° | 109.5° |
| C9 | C10 | F2 | 108.4° | 109.5° |
| C9 | C10 | F1 | 108.6° | 109.5° |
| C9 | C8 | C21 | 120.7° | 119.9° |
| C9 | C8 | C7 | 120.0° | 120.1° |
| F3 | C10 | F2 | 110.0° | 109.5° |
| F3 | C10 | F1 | 110.9° | 109.4° |
| F2 | C10 | F1 | 98.0° | 109.5° |
| S | C13 | C20 | 117.3° | 119.9° |
| C13 | S | C14 | 110.8° | 103.0° |
| C13 | C20 | C21 | 120.8° | 120.1° |
| C13 | C20 | H20 | 119.6° | 120.0° |
| S | C14 | C19 | 122.8° | 120.0° |
| S | C14 | C15 | 118.6° | 120.0° |
| C19 | C14 | C15 | 118.6° | 119.9° |
| C14 | C19 | C18 | 120.1° | 119.8° |
| C14 | C19 | H19 | 120.0° | 120.1° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C14 | C15 | H15 | 119.4° | 120.0° |
| C19 | C18 | N2 | 120.8° | 120.0° |
| C19 | C18 | C17 | 120.7° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.1° |
| N2 | C18 | C17 | 118.4° | 120.0° |
| C18 | N2 | HN2 | 109.5° | 120.0° |
| C18 | N2 | HN2A | 109.5° | 120.0° |
| C18 | C17 | C16 | 119.3° | 120.0° |
| C18 | C17 | H17 | 120.4° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.2° |
| C16 | C17 | H17 | 120.4° | 120.0° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| C20 | C21 | C8 | 119.6° | 119.9° |
| C21 | C20 | H20 | 119.6° | 119.9° |
| C20 | C21 | H21 | 120.2° | 120.0° |
| C21 | C8 | C7 | 119.3° | 120.0° |
| C8 | C21 | H21 | 120.2° | 120.1° |
| C8 | C7 | C6 | 123.1° | 120.0° |
| C8 | C7 | H7 | 118.4° | 120.0° |
| C7 | C6 | C1 | 118.3° | 120.0° |
| C6 | C7 | H7 | 118.5° | 120.0° |
| C7 | C6 | H6 | 120.9° | 120.0° |
| C6 | C1 | O1 | 116.7° | 120.0° |
| C6 | C1 | N1 | 120.8° | 120.1° |
| C1 | C6 | H6 | 120.9° | 120.0° |
| O1 | C1 | N1 | 122.5° | 120.0° |
| C1 | N1 | C5 | 120.8° | 120.9° |
| C1 | N1 | C2 | 124.0° | 121.0° |
| C5 | N1 | C2 | 115.2° | 118.0° |
| N1 | C5 | C4 | 107.8° | 108.4° |
| N1 | C5 | H5 | 110.1° | 109.7° |
| N1 | C5 | H5A | 110.5° | 109.7° |
| N1 | C2 | C3 | 105.6° | 108.6° |
| N1 | C2 | H2 | 110.8° | 109.7° |
| N1 | C2 | H2A | 111.6° | 109.7° |
| C5 | C4 | O2 | 110.3° | 109.2° |
| C4 | C5 | H5 | 110.0° | 109.7° |
| C4 | C5 | H5A | 110.4° | 109.7° |
| C5 | C4 | H4 | 109.2° | 109.5° |
| C5 | C4 | H4A | 109.0° | 109.5° |
| C4 | O2 | C3 | 114.7° | 114.1° |
| O2 | C4 | H4 | 109.2° | 109.6° |
| O2 | C4 | H4A | 109.0° | 109.5° |
| O2 | C3 | C2 | 110.8° | 109.3° |
| O2 | C3 | H3 | 109.0° | 109.5° |
| O2 | C3 | H3A | 108.7° | 109.5° |
| C2 | C3 | H3 | 109.0° | 109.6° |
| C2 | C3 | H3A | 108.7° | 109.4° |
| C3 | C2 | H2 | 110.8° | 109.6° |
| C3 | C2 | H2A | 111.6° | 109.5° |
| HN2 | N2 | HN2A | 109.4° | 120.0° |
| H5 | C5 | H5A | 108.1° | 109.8° |
| H4 | C4 | H4A | 110.2° | 109.6° |
| H3 | C3 | H3A | 110.5° | 109.5° |
| H2 | C2 | H2A | 106.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F6 | C12 | F4 | F5 | 111.1° | 120.0° |
| F6 | C12 | F4 | C11 | 126.2° | 120.0° |
| F6 | C12 | F5 | C11 | 116.2° | 120.1° |
| F6 | C12 | C11 | C9 | 26.0° | 83.6° |
| F6 | C12 | C11 | C13 | 148.8° | 96.7° |
| F4 | C12 | F5 | C11 | 125.1° | 120.0° |
| F4 | C12 | C11 | C9 | 100.8° | 36.4° |
| F4 | C12 | C11 | C13 | 84.4° | 143.4° |
| F5 | C12 | C11 | C9 | 134.9° | 156.4° |
| F5 | C12 | C11 | C13 | 39.9° | 23.4° |
| C12 | C11 | C9 | C13 | 174.8° | 179.7° |
| C12 | C11 | C9 | C10 | 9.1° | 0.0° |
| C12 | C11 | C9 | C8 | 177.9° | 180.0° |
| C12 | C11 | C13 | S | 5.1° | 0.1° |
| C12 | C11 | C13 | C20 | 176.7° | 180.0° |
| C11 | C9 | C10 | C8 | 173.1° | 180.0° |
| C11 | C9 | C10 | F3 | 92.6° | 85.7° |
| C11 | C9 | C10 | F2 | 33.9° | 154.3° |
| C11 | C9 | C10 | F1 | 139.3° | 34.2° |
| C9 | C11 | C13 | S | 180.0° | 179.8° |
| C9 | C11 | C13 | C20 | 1.8° | 0.3° |
| C11 | C9 | C8 | C21 | 2.9° | 0.1° |
| C11 | C9 | C8 | C7 | 179.3° | 180.0° |
| C13 | C11 | C9 | C10 | 176.1° | 179.7° |
| C13 | C11 | C9 | C8 | 3.1° | 0.3° |
| C11 | C13 | S | C20 | 178.2° | 179.9° |
| C11 | C13 | S | C14 | 173.1° | 174.3° |
| C11 | C13 | C20 | C21 | 0.2° | 0.0° |
| C11 | C13 | C20 | H20 | 179.8° | 180.0° |
| C9 | C10 | F3 | F2 | 125.8° | 120.0° |
| C9 | C10 | F3 | F1 | 127.0° | 120.0° |
| C9 | C10 | F2 | F1 | 112.7° | 120.0° |
| C10 | C9 | C8 | C21 | 176.2° | 180.0° |
| C10 | C9 | C8 | C7 | 6.0° | 0.0° |
| C8 | C9 | C10 | F3 | 94.2° | 94.3° |
| C8 | C9 | C10 | F2 | 139.2° | 25.7° |
| C8 | C9 | C10 | F1 | 33.8° | 145.7° |
| C9 | C8 | C21 | C20 | 1.4° | 0.2° |
| C9 | C8 | C21 | C7 | 177.8° | 179.9° |
| C9 | C8 | C7 | C6 | 162.0° | 162.8° |
| C9 | C8 | C21 | H21 | 178.6° | 180.0° |
| C9 | C8 | C7 | H7 | 18.1° | 17.2° |
| F3 | C10 | F2 | F1 | 115.7° | 120.0° |
| C13 | S | C14 | C19 | 81.0° | 85.2° |
| C13 | S | C14 | C15 | 98.3° | 95.1° |
| S | C13 | C20 | C21 | 178.5° | 179.9° |
| S | C13 | C20 | H20 | 1.5° | 0.1° |
| C20 | C13 | S | C14 | 8.7° | 5.8° |
| C13 | C20 | C21 | H20 | 180.0° | 180.0° |
| C13 | C20 | C21 | C8 | 0.0° | 0.2° |
| C13 | C20 | C21 | H21 | 180.0° | 180.0° |
| S | C14 | C19 | C15 | 179.4° | 179.7° |
| S | C14 | C19 | C18 | 179.5° | 180.0° |
| S | C14 | C15 | C16 | 179.6° | 179.7° |
| S | C14 | C19 | H19 | 0.5° | 0.1° |
| S | C14 | C15 | H15 | 0.5° | 0.1° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C14 | C19 | C18 | N2 | 179.7° | 180.0° |
| C14 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.6° |
| C19 | C14 | C15 | H15 | 179.9° | 179.7° |
| C15 | C14 | C19 | C18 | 0.1° | 0.3° |
| C14 | C15 | C16 | C17 | 0.4° | 0.6° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | C19 | H19 | 179.9° | 179.7° |
| C14 | C15 | C16 | H16 | 179.6° | 179.7° |
| C19 | C18 | N2 | C17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C19 | C18 | N2 | HN2 | 49.9° | 0.1° |
| C19 | C18 | N2 | HN2A | 70.1° | 180.0° |
| C19 | C18 | C17 | H17 | 179.5° | 180.0° |
| N2 | C18 | C17 | C16 | 179.5° | 180.0° |
| N2 | C18 | C19 | H19 | 0.3° | 0.1° |
| C18 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| N2 | C18 | C17 | H17 | 0.5° | 0.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.3° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C17 | C18 | N2 | HN2 | 130.1° | 180.0° |
| C17 | C18 | N2 | HN2A | 109.9° | 0.0° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | H15 | 179.7° | 179.7° |
| C15 | C16 | C17 | H17 | 179.5° | 179.7° |
| C20 | C21 | C8 | H21 | 180.0° | 179.8° |
| C20 | C21 | C8 | C7 | 179.1° | 179.7° |
| C21 | C8 | C7 | C6 | 15.8° | 17.3° |
| C8 | C21 | C20 | H20 | 180.0° | 179.7° |
| C21 | C8 | C7 | H7 | 164.2° | 162.8° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C1 | 178.0° | 180.0° |
| C7 | C8 | C21 | H21 | 0.8° | 0.0° |
| C8 | C7 | C6 | H6 | 2.0° | 0.0° |
| C7 | C6 | C1 | H6 | 180.0° | 180.0° |
| C7 | C6 | C1 | O1 | 22.8° | 6.5° |
| C7 | C6 | C1 | N1 | 158.1° | 173.5° |
| C6 | C1 | O1 | N1 | 179.1° | 180.0° |
| C6 | C1 | N1 | C5 | 179.2° | 5.5° |
| C6 | C1 | N1 | C2 | 1.2° | 174.7° |
| C1 | C6 | C7 | H7 | 2.0° | 0.0° |
| O1 | C1 | N1 | C5 | 1.7° | 174.5° |
| O1 | C1 | N1 | C2 | 179.8° | 5.3° |
| O1 | C1 | C6 | H6 | 157.3° | 173.5° |
| C1 | N1 | C5 | C2 | 178.2° | 179.8° |
| C1 | N1 | C5 | C4 | 123.9° | 129.5° |
| C1 | N1 | C2 | C3 | 122.7° | 129.5° |
| N1 | C1 | C6 | H6 | 21.9° | 6.5° |
| C1 | N1 | C5 | H5 | 3.9° | 110.8° |
| C1 | N1 | C5 | H5A | 115.4° | 9.8° |
| C1 | N1 | C2 | H2 | 117.3° | 9.8° |
| C1 | N1 | C2 | H2A | 1.2° | 110.8° |
| N1 | C5 | C4 | H5 | 120.0° | 119.7° |
| N1 | C5 | C4 | H5A | 120.7° | 119.7° |
| N1 | C5 | C4 | O2 | 52.2° | 52.3° |
| C5 | N1 | C2 | C3 | 59.1° | 50.3° |
| N1 | C5 | H5 | H5A | 120.7° | 120.5° |
| N1 | C5 | C4 | H4 | 67.8° | 172.3° |
| N1 | C5 | C4 | H4A | 171.8° | 67.6° |
| C5 | N1 | C2 | H2 | 60.9° | 170.0° |
| C5 | N1 | C2 | H2A | 179.4° | 69.4° |
| C2 | N1 | C5 | C4 | 57.9° | 50.3° |
| N1 | C2 | C3 | O2 | 56.4° | 52.1° |
| N1 | C2 | C3 | H2 | 120.0° | 119.8° |
| N1 | C2 | C3 | H2A | 121.5° | 119.8° |
| C2 | N1 | C5 | H5 | 177.9° | 69.4° |
| C2 | N1 | C5 | H5A | 62.8° | 170.0° |
| N1 | C2 | C3 | H3 | 63.6° | 172.1° |
| N1 | C2 | C3 | H3A | 175.8° | 67.8° |
| N1 | C2 | H2 | H2A | 121.6° | 120.6° |
| C5 | C4 | O2 | H4 | 120.0° | 119.9° |
| C5 | C4 | O2 | H4A | 119.6° | 119.9° |
| C5 | C4 | O2 | C3 | 56.2° | 62.6° |
| C4 | C5 | H5 | H5A | 120.7° | 120.6° |
| C5 | C4 | H4 | H4A | 119.7° | 120.1° |
| C4 | O2 | C3 | C2 | 59.1° | 62.5° |
| O2 | C4 | C5 | H5 | 172.2° | 67.4° |
| O2 | C4 | C5 | H5A | 68.5° | 172.0° |
| O2 | C4 | H4 | H4A | 119.6° | 120.2° |
| C4 | O2 | C3 | H3 | 61.0° | 177.5° |
| C4 | O2 | C3 | H3A | 178.5° | 57.4° |
| O2 | C3 | C2 | H3 | 120.0° | 120.0° |
| O2 | C3 | C2 | H3A | 119.4° | 119.9° |
| C3 | O2 | C4 | H4 | 63.8° | 177.5° |
| C3 | O2 | C4 | H4A | 175.9° | 57.3° |
| O2 | C3 | H3 | H3A | 119.4° | 120.1° |
| O2 | C3 | C2 | H2 | 63.6° | 171.9° |
| O2 | C3 | C2 | H2A | 177.9° | 67.7° |
| C2 | C3 | H3 | H3A | 119.4° | 120.0° |
| C3 | C2 | H2 | H2A | 121.6° | 120.3° |
| H17 | C17 | C16 | H16 | 0.5° | 0.1° |
| H16 | C16 | C15 | H15 | 0.3° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| H7 | C7 | C6 | H6 | 178.0° | 180.0° |
| H5 | C5 | C4 | H4 | 52.2° | 52.5° |
| H5 | C5 | C4 | H4A | 68.1° | 172.7° |
| H5A | C5 | C4 | H4 | 171.5° | 68.1° |
| H5A | C5 | C4 | H4A | 51.1° | 52.1° |
| H3 | C3 | C2 | H2 | 176.4° | 68.1° |
| H3 | C3 | C2 | H2A | 57.9° | 52.3° |
| H3A | C3 | C2 | H2 | 55.8° | 52.0° |
| H3A | C3 | C2 | H2A | 62.7° | 172.4° |
