QLL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C4 | doub | 1.30Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| N1 | C5 | doub | 1.33Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | N9 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C10 | doub | 1.41Å | 1.36Å | Aromatic |
| N7 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | S12 | sing | 1.76Å | 1.73Å | |
| C8 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| N9 | C13 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | C14 | sing | 1.51Å | 1.46Å | |
| S12 | C14 | sing | 1.81Å | 1.66Å | |
| C11 | O15 | sing | 1.36Å | 1.36Å | |
| C8 | S16 | sing | 1.76Å | 1.75Å | |
| C5 | O17 | sing | 1.36Å | 1.36Å | |
| O15 | C18 | sing | 1.43Å | 1.39Å | |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| C10 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| S16 | C23 | sing | 1.81Å | 1.78Å | |
| C19 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C28 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H30 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| N7 | H29 | sing | 0.97Å | 1.00Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| O17 | H33 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C4 | C3 | 108.8° | 108.7° |
| C4 | N2 | N7 | 108.0° | 109.7° |
| N2 | C4 | C14 | 124.2° | 125.7° |
| C4 | C3 | C10 | 107.5° | 106.9° |
| C4 | C3 | C11 | 132.8° | 133.5° |
| C3 | C4 | C14 | 126.9° | 125.7° |
| C5 | N1 | C6 | 118.2° | 120.7° |
| N1 | C5 | C8 | 122.1° | 119.0° |
| N1 | C5 | O17 | 118.6° | 120.5° |
| N1 | C6 | N9 | 121.6° | 121.8° |
| N1 | C6 | S12 | 117.6° | 119.1° |
| N2 | N7 | C10 | 108.0° | 108.1° |
| N2 | N7 | H29 | 126.0° | 125.9° |
| C5 | C8 | C13 | 120.4° | 118.4° |
| C5 | C8 | S16 | 118.7° | 120.8° |
| C8 | C5 | O17 | 119.3° | 120.5° |
| N9 | C6 | S12 | 120.8° | 119.1° |
| C6 | N9 | C13 | 121.0° | 120.9° |
| C3 | C10 | N7 | 107.6° | 106.6° |
| C10 | C3 | C11 | 119.7° | 119.5° |
| C3 | C10 | C21 | 123.9° | 119.7° |
| N7 | C10 | C21 | 128.5° | 133.7° |
| C10 | N7 | H29 | 126.0° | 126.0° |
| C3 | C11 | O15 | 117.8° | 120.2° |
| C3 | C11 | C22 | 117.2° | 119.6° |
| C6 | S12 | C14 | 106.5° | 100.0° |
| C8 | C13 | N9 | 116.6° | 119.2° |
| C13 | C8 | S16 | 120.9° | 120.8° |
| C8 | C13 | H30 | 121.7° | 120.4° |
| N9 | C13 | H30 | 121.7° | 120.4° |
| C4 | C14 | S12 | 111.2° | 109.5° |
| C4 | C14 | H32 | 109.0° | 109.4° |
| C4 | C14 | H31 | 109.1° | 109.5° |
| S12 | C14 | H32 | 109.0° | 109.5° |
| S12 | C14 | H31 | 109.0° | 109.5° |
| C11 | O15 | C18 | 119.0° | 117.0° |
| O15 | C11 | C22 | 124.9° | 120.1° |
| C8 | S16 | C23 | 101.3° | 103.0° |
| C5 | O17 | H33 | 109.5° | 114.0° |
| O15 | C18 | C19 | 110.9° | 109.5° |
| O15 | C18 | H35 | 109.1° | 109.5° |
| O15 | C18 | H34 | 109.1° | 109.4° |
| C18 | C19 | C24 | 119.3° | 120.1° |
| C18 | C19 | C25 | 123.7° | 120.0° |
| C19 | C18 | H35 | 109.1° | 109.5° |
| C19 | C18 | H34 | 109.1° | 109.5° |
| C10 | C21 | C20 | 115.1° | 120.0° |
| C10 | C21 | H37 | 122.5° | 120.0° |
| C21 | C20 | C22 | 123.2° | 120.6° |
| C21 | C20 | H36 | 118.4° | 119.7° |
| C20 | C21 | H37 | 122.5° | 120.0° |
| C11 | C22 | C20 | 120.8° | 120.4° |
| C11 | C22 | H38 | 119.6° | 119.8° |
| C22 | C20 | H36 | 118.4° | 119.7° |
| C20 | C22 | H38 | 119.6° | 119.8° |
| S16 | C23 | H39 | 109.5° | 109.5° |
| S16 | C23 | H41 | 109.5° | 109.4° |
| S16 | C23 | H40 | 109.4° | 109.5° |
| C24 | C19 | C25 | 116.9° | 120.0° |
| C19 | C24 | C27 | 122.4° | 120.0° |
| C19 | C24 | H42 | 118.8° | 120.0° |
| C19 | C25 | C26 | 120.5° | 120.0° |
| C19 | C25 | H43 | 119.7° | 120.0° |
| C25 | C26 | C28 | 121.9° | 120.1° |
| C26 | C25 | H43 | 119.8° | 120.0° |
| C25 | C26 | H44 | 119.1° | 120.0° |
| C24 | C27 | C28 | 120.7° | 120.0° |
| C27 | C24 | H42 | 118.8° | 120.0° |
| C24 | C27 | H45 | 119.6° | 119.9° |
| C26 | C28 | C27 | 117.4° | 120.0° |
| C28 | C26 | H44 | 119.0° | 120.0° |
| C26 | C28 | H46 | 121.3° | 120.0° |
| C28 | C27 | H45 | 119.6° | 120.0° |
| C27 | C28 | H46 | 121.3° | 120.0° |
| H35 | C18 | H34 | 109.5° | 109.4° |
| H39 | C23 | H41 | 109.5° | 109.5° |
| H39 | C23 | H40 | 109.5° | 109.5° |
| H41 | C23 | H40 | 109.5° | 109.4° |
| H32 | C14 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | C3 | C14 | 179.3° | 179.8° |
| N2 | C4 | C3 | C10 | 0.8° | 0.0° |
| C4 | N2 | N7 | C10 | 1.3° | 0.3° |
| N2 | C4 | C3 | C11 | 179.5° | 180.0° |
| N2 | C4 | C14 | S12 | 44.6° | 90.0° |
| C4 | N2 | N7 | H29 | 178.7° | 180.0° |
| N2 | C4 | C14 | H32 | 75.6° | 150.0° |
| N2 | C4 | C14 | H31 | 164.9° | 30.0° |
| C3 | C4 | N2 | N7 | 0.3° | 0.2° |
| C4 | C3 | C10 | C11 | 179.8° | 180.0° |
| C4 | C3 | C10 | N7 | 1.6° | 0.2° |
| C3 | C4 | C14 | S12 | 136.1° | 90.2° |
| C4 | C3 | C11 | O15 | 0.8° | 0.1° |
| C4 | C3 | C10 | C21 | 180.0° | 180.0° |
| C4 | C3 | C11 | C22 | 178.1° | 180.0° |
| C3 | C4 | C14 | H32 | 103.6° | 29.8° |
| C3 | C4 | C14 | H31 | 15.9° | 149.8° |
| N1 | C5 | C8 | O17 | 177.8° | 179.8° |
| C5 | N1 | C6 | N9 | 1.6° | 0.3° |
| C5 | N1 | C6 | S12 | 178.0° | 180.0° |
| N1 | C5 | C8 | C13 | 2.3° | 0.0° |
| N1 | C5 | C8 | S16 | 176.5° | 180.0° |
| N1 | C5 | O17 | H33 | 0.0° | 90.0° |
| C6 | N1 | C5 | C8 | 1.1° | 0.3° |
| N1 | C6 | N9 | S12 | 179.6° | 179.7° |
| N1 | C6 | N9 | C13 | 3.2° | 0.0° |
| N1 | C6 | S12 | C14 | 175.9° | 180.0° |
| C6 | N1 | C5 | O17 | 176.7° | 180.0° |
| N2 | N7 | C10 | C3 | 1.8° | 0.4° |
| N2 | N7 | C10 | H29 | 180.0° | 179.6° |
| N7 | N2 | C4 | C14 | 179.6° | 180.0° |
| N2 | N7 | C10 | C21 | 179.9° | 179.9° |
| C5 | C8 | C13 | S16 | 178.7° | 180.0° |
| C5 | C8 | C13 | N9 | 0.7° | 0.3° |
| C5 | C8 | S16 | C23 | 173.1° | 180.0° |
| C5 | C8 | C13 | H30 | 179.3° | 180.0° |
| C8 | C5 | O17 | H33 | 177.9° | 89.8° |
| C6 | N9 | C13 | C8 | 1.9° | 0.3° |
| N9 | C6 | S12 | C14 | 3.7° | 0.3° |
| C6 | N9 | C13 | H30 | 178.1° | 180.0° |
| C3 | C10 | N7 | C21 | 178.3° | 179.7° |
| C10 | C3 | C4 | C14 | 178.5° | 179.8° |
| C10 | C3 | C11 | O15 | 178.9° | 180.0° |
| C3 | C10 | C21 | C20 | 2.2° | 0.0° |
| C10 | C3 | C11 | C22 | 1.6° | 0.0° |
| C3 | C10 | C21 | H37 | 177.8° | 180.0° |
| C3 | C10 | N7 | H29 | 178.2° | 180.0° |
| N7 | C10 | C3 | C11 | 178.7° | 179.8° |
| N7 | C10 | C21 | C20 | 179.8° | 179.7° |
| N7 | C10 | C21 | H37 | 0.2° | 0.3° |
| C11 | C3 | C4 | C14 | 1.2° | 0.2° |
| C3 | C11 | O15 | C22 | 177.1° | 180.0° |
| C3 | C11 | O15 | C18 | 178.4° | 180.0° |
| C11 | C3 | C10 | C21 | 0.3° | 0.0° |
| C3 | C11 | C22 | C20 | 1.5° | 0.0° |
| C3 | C11 | C22 | H38 | 178.5° | 180.0° |
| S12 | C6 | N9 | C13 | 176.5° | 179.7° |
| C6 | S12 | C14 | C4 | 178.0° | 180.0° |
| C6 | S12 | C14 | H32 | 61.7° | 60.0° |
| C6 | S12 | C14 | H31 | 57.8° | 60.0° |
| C8 | C13 | N9 | H30 | 180.0° | 179.7° |
| C13 | C8 | C5 | O17 | 175.5° | 179.8° |
| C13 | C8 | S16 | C23 | 5.7° | 0.0° |
| N9 | C13 | C8 | S16 | 178.0° | 179.8° |
| C4 | C14 | S12 | H32 | 120.2° | 120.0° |
| C4 | C14 | S12 | H31 | 120.3° | 120.0° |
| C4 | C14 | H32 | H31 | 119.2° | 120.0° |
| S12 | C14 | H32 | H31 | 119.2° | 120.0° |
| C11 | O15 | C18 | C19 | 175.1° | 180.0° |
| O15 | C11 | C22 | C20 | 178.6° | 179.9° |
| C11 | O15 | C18 | H35 | 54.9° | 59.9° |
| C11 | O15 | C18 | H34 | 64.7° | 60.0° |
| O15 | C11 | C22 | H38 | 1.4° | 0.0° |
| S16 | C8 | C5 | O17 | 5.8° | 0.2° |
| S16 | C8 | C13 | H30 | 2.0° | 0.1° |
| C8 | S16 | C23 | H39 | 180.0° | 180.0° |
| C8 | S16 | C23 | H41 | 60.0° | 60.0° |
| C8 | S16 | C23 | H40 | 60.0° | 60.0° |
| O15 | C18 | C19 | H35 | 120.2° | 120.1° |
| O15 | C18 | C19 | H34 | 120.2° | 120.0° |
| C18 | O15 | C11 | C22 | 4.5° | 0.0° |
| O15 | C18 | C19 | C24 | 177.7° | 89.9° |
| O15 | C18 | C19 | C25 | 5.2° | 90.2° |
| O15 | C18 | H35 | H34 | 119.3° | 119.9° |
| C18 | C19 | C24 | C25 | 177.3° | 179.8° |
| C18 | C19 | C25 | C26 | 179.7° | 180.0° |
| C18 | C19 | C24 | C27 | 179.6° | 180.0° |
| C19 | C18 | H35 | H34 | 119.4° | 120.0° |
| C18 | C19 | C24 | H42 | 0.4° | 0.0° |
| C18 | C19 | C25 | H43 | 0.3° | 0.1° |
| C10 | C21 | C20 | H37 | 180.0° | 180.0° |
| C10 | C21 | C20 | C22 | 2.3° | 0.1° |
| C10 | C21 | C20 | H36 | 177.7° | 180.0° |
| C21 | C10 | N7 | H29 | 0.0° | 0.3° |
| C21 | C20 | C22 | C11 | 0.5° | 0.1° |
| C21 | C20 | C22 | H36 | 180.0° | 180.0° |
| C21 | C20 | C22 | H38 | 179.5° | 180.0° |
| C11 | C22 | C20 | H38 | 180.0° | 180.0° |
| C11 | C22 | C20 | H36 | 179.4° | 180.0° |
| C22 | C20 | C21 | H37 | 177.7° | 180.0° |
| S16 | C23 | H39 | H41 | 120.0° | 120.0° |
| S16 | C23 | H39 | H40 | 120.0° | 120.0° |
| S16 | C23 | H41 | H40 | 120.0° | 119.9° |
| C24 | C19 | C25 | C26 | 2.5° | 0.2° |
| C19 | C24 | C27 | H42 | 180.0° | 180.0° |
| C19 | C24 | C27 | C28 | 3.6° | 0.1° |
| C24 | C19 | C18 | H35 | 62.1° | 150.0° |
| C24 | C19 | C18 | H34 | 57.5° | 30.0° |
| C24 | C19 | C25 | H43 | 177.4° | 179.7° |
| C19 | C24 | C27 | H45 | 176.4° | 180.0° |
| C19 | C25 | C26 | H43 | 180.0° | 179.9° |
| C25 | C19 | C24 | C27 | 3.1° | 0.2° |
| C19 | C25 | C26 | C28 | 2.5° | 0.1° |
| C25 | C19 | C18 | H35 | 115.0° | 29.8° |
| C25 | C19 | C18 | H34 | 125.4° | 149.8° |
| C25 | C19 | C24 | H42 | 176.9° | 179.8° |
| C19 | C25 | C26 | H44 | 177.5° | 179.9° |
| C25 | C26 | C28 | H44 | 180.0° | 180.0° |
| C25 | C26 | C28 | C27 | 2.8° | 0.3° |
| C25 | C26 | C28 | H46 | 177.3° | 180.0° |
| C24 | C27 | C28 | C26 | 3.3° | 0.3° |
| C24 | C27 | C28 | H45 | 180.0° | 180.0° |
| C24 | C27 | C28 | H46 | 176.7° | 180.0° |
| C26 | C28 | C27 | H46 | 180.0° | 179.7° |
| C28 | C26 | C25 | H43 | 177.5° | 180.0° |
| C26 | C28 | C27 | H45 | 176.7° | 179.7° |
| C28 | C27 | C24 | H42 | 176.4° | 179.9° |
| C27 | C28 | C26 | H44 | 177.2° | 179.7° |
| H36 | C20 | C21 | H37 | 2.3° | 0.0° |
| H36 | C20 | C22 | H38 | 0.6° | 0.0° |
| H39 | C23 | H41 | H40 | 120.0° | 120.0° |
| H42 | C24 | C27 | H45 | 3.6° | 0.0° |
| H43 | C25 | C26 | H44 | 2.5° | 0.0° |
| H44 | C26 | C28 | H46 | 2.8° | 0.0° |
| H45 | C27 | C28 | H46 | 3.2° | 0.1° |
