QLH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F21 | C19 | sing | 1.40Å | 1.39Å | |
| F23 | C19 | sing | 1.40Å | 1.39Å | |
| C19 | F22 | sing | 1.40Å | 1.39Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | N11 | sing | 1.47Å | 1.46Å | |
| C15 | N20 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| N11 | C14 | sing | 1.47Å | 1.46Å | |
| N11 | C4 | sing | 1.39Å | 1.38Å | |
| C10 | C9 | doub | 1.37Å | 1.36Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | N7 | doub | 1.31Å | 1.31Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | C3 | doub | 1.46Å | 1.46Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | N13 | trip | 1.14Å | 1.13Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| N20 | H14 | sing | 1.01Å | 1.00Å | |
| N20 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C19 | F23 | 109.2° | 109.5° |
| F21 | C19 | F22 | 109.8° | 109.5° |
| F21 | C19 | C17 | 110.1° | 109.4° |
| F23 | C19 | F22 | 109.2° | 109.5° |
| F23 | C19 | C17 | 109.4° | 109.5° |
| F22 | C19 | C17 | 109.2° | 109.5° |
| C19 | C17 | C16 | 109.5° | 109.5° |
| C19 | C17 | C18 | 108.7° | 109.5° |
| C19 | C17 | H11 | 109.9° | 109.5° |
| C16 | C17 | C18 | 109.2° | 109.3° |
| C17 | C16 | C15 | 109.3° | 109.2° |
| C17 | C16 | H9 | 109.5° | 109.6° |
| C17 | C16 | H10 | 109.5° | 109.5° |
| C16 | C17 | H11 | 109.8° | 109.5° |
| C17 | C18 | N11 | 108.4° | 109.5° |
| C18 | C17 | H11 | 109.8° | 109.5° |
| C17 | C18 | H12 | 109.8° | 109.5° |
| C17 | C18 | H13 | 109.7° | 109.5° |
| C16 | C15 | N20 | 109.3° | 109.5° |
| C16 | C15 | C14 | 108.8° | 109.2° |
| C16 | C15 | H8 | 109.3° | 109.5° |
| C15 | C16 | H9 | 109.5° | 109.5° |
| C15 | C16 | H10 | 109.5° | 109.5° |
| C18 | N11 | C14 | 110.3° | 111.2° |
| C18 | N11 | C4 | 111.0° | 111.0° |
| N11 | C18 | H12 | 109.7° | 109.5° |
| N11 | C18 | H13 | 109.7° | 109.4° |
| N20 | C15 | C14 | 110.0° | 109.5° |
| N20 | C15 | H8 | 110.1° | 109.5° |
| C15 | N20 | H14 | 109.5° | 111.0° |
| C15 | N20 | H15 | 109.5° | 111.0° |
| C15 | C14 | N11 | 107.7° | 109.5° |
| C15 | C14 | H6 | 109.9° | 109.4° |
| C15 | C14 | H7 | 109.9° | 109.5° |
| C14 | C15 | H8 | 109.3° | 109.6° |
| C14 | N11 | C4 | 112.5° | 111.0° |
| N11 | C14 | H6 | 109.9° | 109.4° |
| N11 | C14 | H7 | 109.9° | 109.5° |
| N11 | C4 | C5 | 119.3° | 119.9° |
| N11 | C4 | C1 | 120.3° | 119.8° |
| C9 | C10 | C5 | 118.1° | 118.1° |
| C10 | C9 | C8 | 119.9° | 119.9° |
| C10 | C9 | H4 | 120.1° | 120.0° |
| C9 | C10 | H5 | 120.9° | 120.9° |
| C10 | C5 | C4 | 121.3° | 121.3° |
| C10 | C5 | C6 | 119.0° | 119.0° |
| C5 | C10 | H5 | 121.0° | 120.9° |
| C9 | C8 | N7 | 121.7° | 121.6° |
| C9 | C8 | H3 | 119.1° | 119.2° |
| C8 | C9 | H4 | 120.1° | 120.1° |
| C5 | C4 | C1 | 120.4° | 120.3° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C4 | C1 | C2 | 121.3° | 121.5° |
| C4 | C1 | H1 | 119.3° | 119.3° |
| C5 | C6 | N7 | 120.1° | 120.1° |
| C5 | C6 | C3 | 118.8° | 118.7° |
| C8 | N7 | C6 | 121.2° | 121.3° |
| N7 | C8 | H3 | 119.1° | 119.2° |
| C1 | C2 | C3 | 120.9° | 120.8° |
| C2 | C1 | H1 | 119.3° | 119.2° |
| C1 | C2 | H2 | 119.6° | 119.6° |
| N7 | C6 | C3 | 121.2° | 121.2° |
| C6 | C3 | C2 | 118.9° | 119.0° |
| C6 | C3 | C12 | 120.6° | 120.5° |
| C2 | C3 | C12 | 120.5° | 120.5° |
| C3 | C2 | H2 | 119.5° | 119.6° |
| C3 | C12 | N13 | 179.9° | 179.9° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | N20 | H15 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C19 | F23 | F22 | 120.1° | 120.0° |
| F21 | C19 | F23 | C17 | 120.5° | 120.0° |
| F21 | C19 | F22 | C17 | 120.8° | 120.0° |
| F21 | C19 | C17 | C16 | 72.8° | 59.9° |
| F21 | C19 | C17 | C18 | 168.0° | 59.8° |
| F21 | C19 | C17 | H11 | 47.9° | 179.9° |
| F23 | C19 | F22 | C17 | 119.5° | 120.0° |
| F23 | C19 | C17 | C16 | 47.1° | 180.0° |
| F23 | C19 | C17 | C18 | 72.1° | 60.2° |
| F23 | C19 | C17 | H11 | 167.8° | 59.9° |
| F22 | C19 | C17 | C16 | 166.6° | 60.0° |
| F22 | C19 | C17 | C18 | 47.4° | 179.8° |
| F22 | C19 | C17 | H11 | 72.8° | 60.1° |
| C19 | C17 | C16 | C18 | 118.8° | 119.9° |
| C19 | C17 | C16 | H11 | 120.7° | 120.1° |
| C19 | C17 | C18 | H11 | 120.2° | 120.1° |
| C19 | C17 | C16 | C15 | 175.6° | 177.6° |
| C19 | C17 | C18 | N11 | 179.0° | 179.1° |
| C19 | C17 | C16 | H9 | 64.4° | 57.6° |
| C19 | C17 | C16 | H10 | 55.6° | 62.5° |
| C19 | C17 | C18 | H12 | 59.2° | 60.9° |
| C19 | C17 | C18 | H13 | 61.2° | 59.2° |
| C16 | C17 | C18 | H11 | 120.4° | 120.0° |
| C17 | C16 | C15 | H9 | 120.0° | 120.0° |
| C17 | C16 | C15 | H10 | 120.0° | 119.9° |
| C16 | C17 | C18 | N11 | 59.7° | 59.2° |
| C17 | C16 | C15 | N20 | 177.9° | 177.6° |
| C17 | C16 | C15 | C14 | 57.7° | 57.7° |
| C17 | C16 | C15 | H8 | 61.5° | 62.3° |
| C17 | C16 | H9 | H10 | 120.1° | 120.2° |
| C16 | C17 | C18 | H12 | 60.2° | 179.2° |
| C16 | C17 | C18 | H13 | 179.5° | 60.8° |
| C18 | C17 | C16 | C15 | 56.8° | 57.7° |
| C17 | C18 | N11 | H12 | 119.9° | 120.0° |
| C17 | C18 | N11 | H13 | 119.8° | 120.0° |
| C17 | C18 | N11 | C14 | 65.2° | 61.8° |
| C17 | C18 | N11 | C4 | 169.3° | 174.1° |
| C18 | C17 | C16 | H9 | 176.8° | 62.3° |
| C18 | C17 | C16 | H10 | 63.2° | 177.6° |
| C17 | C18 | H12 | H13 | 120.5° | 120.0° |
| C16 | C15 | N20 | C14 | 119.4° | 119.7° |
| C16 | C15 | N20 | H8 | 120.1° | 120.1° |
| C16 | C15 | C14 | H8 | 119.2° | 120.0° |
| C16 | C15 | C14 | N11 | 61.4° | 59.2° |
| C16 | C15 | C14 | H6 | 178.9° | 179.2° |
| C16 | C15 | C14 | H7 | 58.4° | 60.8° |
| C15 | C16 | H9 | H10 | 120.1° | 120.1° |
| C15 | C16 | C17 | H11 | 63.6° | 62.3° |
| C16 | C15 | N20 | H14 | 180.0° | 179.8° |
| C16 | C15 | N20 | H15 | 60.0° | 56.3° |
| C18 | N11 | C14 | C15 | 66.0° | 61.8° |
| C18 | N11 | C14 | C4 | 124.6° | 124.1° |
| C18 | N11 | C4 | C5 | 74.5° | 119.7° |
| C18 | N11 | C4 | C1 | 105.9° | 59.8° |
| C18 | N11 | C14 | H6 | 174.3° | 178.3° |
| C18 | N11 | C14 | H7 | 53.7° | 58.2° |
| N11 | C18 | C17 | H11 | 60.8° | 60.8° |
| N11 | C18 | H12 | H13 | 120.4° | 119.9° |
| N20 | C15 | C14 | H8 | 121.1° | 120.1° |
| N20 | C15 | C14 | N11 | 178.9° | 179.1° |
| N20 | C15 | C14 | H6 | 59.2° | 60.9° |
| N20 | C15 | C14 | H7 | 61.3° | 59.1° |
| N20 | C15 | C16 | H9 | 62.1° | 57.6° |
| N20 | C15 | C16 | H10 | 57.9° | 62.5° |
| C15 | N20 | H14 | H15 | 120.0° | 123.9° |
| C15 | C14 | N11 | H6 | 119.7° | 119.9° |
| C15 | C14 | N11 | H7 | 119.7° | 120.1° |
| C15 | C14 | N11 | C4 | 169.4° | 174.1° |
| C15 | C14 | H6 | H7 | 120.8° | 120.0° |
| C14 | C15 | C16 | H9 | 177.7° | 62.3° |
| C14 | C15 | C16 | H10 | 62.3° | 177.6° |
| C14 | C15 | N20 | H14 | 60.6° | 60.1° |
| C14 | C15 | N20 | H15 | 179.4° | 176.0° |
| C14 | N11 | C4 | C5 | 161.3° | 116.1° |
| C14 | N11 | C4 | C1 | 18.3° | 64.4° |
| N11 | C14 | H6 | H7 | 120.8° | 120.0° |
| N11 | C14 | C15 | H8 | 57.9° | 60.7° |
| C14 | N11 | C18 | H12 | 54.6° | 178.2° |
| C14 | N11 | C18 | H13 | 174.9° | 58.2° |
| N11 | C4 | C5 | C10 | 0.2° | 0.5° |
| N11 | C4 | C5 | C1 | 179.6° | 179.5° |
| N11 | C4 | C5 | C6 | 179.8° | 180.0° |
| N11 | C4 | C1 | C2 | 179.9° | 179.5° |
| N11 | C4 | C1 | H1 | 0.1° | 0.2° |
| C4 | N11 | C14 | H6 | 49.7° | 54.2° |
| C4 | N11 | C14 | H7 | 70.9° | 65.8° |
| C4 | N11 | C18 | H12 | 70.8° | 54.1° |
| C4 | N11 | C18 | H13 | 49.5° | 65.9° |
| C9 | C10 | C5 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C10 | C5 | C4 | 180.0° | 179.5° |
| C9 | C10 | C5 | C6 | 0.0° | 0.0° |
| C10 | C9 | C8 | N7 | 0.0° | 0.1° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.0° | 0.1° |
| C10 | C5 | C4 | C6 | 180.0° | 179.5° |
| C10 | C5 | C4 | C1 | 179.8° | 180.0° |
| C10 | C5 | C6 | N7 | 0.0° | 0.0° |
| C10 | C5 | C6 | C3 | 180.0° | 179.8° |
| C5 | C10 | C9 | H4 | 180.0° | 180.0° |
| C9 | C8 | N7 | H3 | 180.0° | 179.9° |
| C9 | C8 | N7 | C6 | 0.0° | 0.1° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C5 | C4 | C1 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | N7 | 180.0° | 179.5° |
| C4 | C5 | C6 | C3 | 0.1° | 0.8° |
| C5 | C4 | C1 | H1 | 179.7° | 179.7° |
| C4 | C5 | C10 | H5 | 0.0° | 0.5° |
| C1 | C4 | C5 | C6 | 0.2° | 0.5° |
| C4 | C1 | C2 | H1 | 180.0° | 179.7° |
| C4 | C1 | C2 | C3 | 0.2° | 0.3° |
| C4 | C1 | C2 | H2 | 179.9° | 179.7° |
| C5 | C6 | N7 | C8 | 0.0° | 0.0° |
| C5 | C6 | N7 | C3 | 180.0° | 179.7° |
| C5 | C6 | C3 | C2 | 0.0° | 0.5° |
| C5 | C6 | C3 | C12 | 180.0° | 179.5° |
| C6 | C5 | C10 | H5 | 180.0° | 179.9° |
| C8 | N7 | C6 | C3 | 179.9° | 179.8° |
| N7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C12 | 179.9° | 180.0° |
| N7 | C6 | C3 | C2 | 179.9° | 179.8° |
| N7 | C6 | C3 | C12 | 0.0° | 0.2° |
| C6 | N7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C3 | C2 | C12 | 179.9° | 180.0° |
| C6 | C3 | C12 | N13 | 172.2° | 104.6° |
| C6 | C3 | C2 | H2 | 180.0° | 180.0° |
| C2 | C3 | C12 | N13 | 7.7° | 75.4° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C12 | C3 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H3 | C8 | C9 | H4 | 0.0° | 0.0° |
| H4 | C9 | C10 | H5 | 0.0° | 0.0° |
| H6 | C14 | C15 | H8 | 61.8° | 59.2° |
| H7 | C14 | C15 | H8 | 177.6° | 179.2° |
| H8 | C15 | C16 | H9 | 58.5° | 177.7° |
| H8 | C15 | C16 | H10 | 178.5° | 57.6° |
| H8 | C15 | N20 | H14 | 59.9° | 60.1° |
| H8 | C15 | N20 | H15 | 60.1° | 63.8° |
| H9 | C16 | C17 | H11 | 56.3° | 177.8° |
| H10 | C16 | C17 | H11 | 176.4° | 57.6° |
| H11 | C17 | C18 | H12 | 179.4° | 59.2° |
| H11 | C17 | C18 | H13 | 59.0° | 179.2° |
