QD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | C5 | doub | 1.35Å | 1.40Å | Aromatic |
| N4 | C5 | sing | 1.35Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | O8 | doub | 1.21Å | 1.26Å | |
| C6 | F9 | sing | 1.40Å | 1.36Å | |
| C6 | F10 | sing | 1.40Å | 1.31Å | |
| C6 | F11 | sing | 1.40Å | 1.32Å | |
| N4 | C12 | sing | 1.46Å | 1.45Å | |
| C3 | C13 | sing | 1.51Å | 1.52Å | |
| C5 | C14 | sing | 1.51Å | 1.52Å | |
| C7 | O15 | sing | 1.34Å | 1.26Å | |
| C12 | C16 | sing | 1.53Å | 1.51Å | |
| C7 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C18 | sing | 1.53Å | 1.48Å | |
| C14 | C19 | sing | 1.53Å | 1.48Å | |
| C18 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.46Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 113.4° | 108.2° |
| C1 | N2 | N4 | 104.4° | 108.2° |
| N2 | C1 | C6 | 120.4° | 125.9° |
| C1 | C3 | C5 | 104.5° | 107.9° |
| C3 | C1 | C6 | 126.3° | 125.9° |
| C1 | C3 | C13 | 131.7° | 126.4° |
| N2 | N4 | C5 | 112.3° | 107.9° |
| N2 | N4 | C12 | 120.0° | 126.1° |
| C3 | C5 | N4 | 105.3° | 107.9° |
| C5 | C3 | C13 | 123.7° | 125.7° |
| C3 | C5 | C14 | 124.0° | 125.6° |
| C5 | N4 | C12 | 127.6° | 126.1° |
| N4 | C5 | C14 | 130.4° | 126.6° |
| C1 | C6 | F9 | 112.0° | 109.5° |
| C1 | C6 | F10 | 114.0° | 109.5° |
| C1 | C6 | F11 | 110.1° | 109.5° |
| O8 | C7 | O15 | 123.0° | 120.0° |
| O8 | C7 | C17 | 116.5° | 120.1° |
| F9 | C6 | F10 | 104.9° | 109.5° |
| F9 | C6 | F11 | 108.2° | 109.4° |
| F10 | C6 | F11 | 107.3° | 109.5° |
| N4 | C12 | C16 | 113.7° | 109.4° |
| N4 | C12 | H21 | 108.4° | 109.5° |
| N4 | C12 | H22 | 108.4° | 109.5° |
| C3 | C13 | C18 | 116.8° | 109.3° |
| C3 | C13 | H24 | 107.6° | 109.6° |
| C3 | C13 | H23 | 107.6° | 109.6° |
| C5 | C14 | C19 | 114.3° | 109.3° |
| C5 | C14 | H25 | 108.3° | 109.5° |
| C5 | C14 | H26 | 108.2° | 109.5° |
| O15 | C7 | C17 | 120.5° | 119.9° |
| C7 | O15 | H1 | 109.5° | 117.0° |
| C12 | C16 | C17 | 112.6° | 109.5° |
| C12 | C16 | H28 | 108.7° | 109.5° |
| C12 | C16 | H29 | 108.7° | 109.4° |
| C16 | C12 | H21 | 108.4° | 109.4° |
| C16 | C12 | H22 | 108.4° | 109.4° |
| C7 | C17 | C16 | 117.0° | 109.4° |
| C7 | C17 | H31 | 107.6° | 109.5° |
| C7 | C17 | H30 | 107.5° | 109.5° |
| C17 | C16 | H28 | 108.7° | 109.5° |
| C17 | C16 | H29 | 108.7° | 109.5° |
| C16 | C17 | H31 | 107.6° | 109.5° |
| C16 | C17 | H30 | 107.6° | 109.5° |
| C13 | C18 | C20 | 114.7° | 109.8° |
| C18 | C13 | H24 | 107.6° | 109.5° |
| C18 | C13 | H23 | 107.6° | 109.5° |
| C13 | C18 | H32 | 108.1° | 109.4° |
| C13 | C18 | H33 | 108.2° | 109.5° |
| C14 | C19 | C20 | 111.1° | 109.6° |
| C14 | C19 | H35 | 109.1° | 109.4° |
| C14 | C19 | H34 | 109.1° | 109.4° |
| C19 | C14 | H25 | 108.3° | 109.5° |
| C19 | C14 | H26 | 108.3° | 109.5° |
| C18 | C20 | C19 | 120.3° | 110.7° |
| C20 | C18 | H32 | 108.1° | 109.4° |
| C20 | C18 | H33 | 108.1° | 109.4° |
| C18 | C20 | H37 | 106.7° | 109.3° |
| C18 | C20 | H36 | 106.7° | 109.2° |
| C20 | C19 | H35 | 109.0° | 109.4° |
| C20 | C19 | H34 | 109.0° | 109.5° |
| C19 | C20 | H37 | 106.7° | 109.3° |
| C19 | C20 | H36 | 106.7° | 109.2° |
| H24 | C13 | H23 | 109.5° | 109.5° |
| H28 | C16 | H29 | 109.5° | 109.5° |
| H31 | C17 | H30 | 109.5° | 109.5° |
| H32 | C18 | H33 | 109.5° | 109.3° |
| H35 | C19 | H34 | 109.5° | 109.5° |
| H37 | C20 | H36 | 109.4° | 109.2° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H25 | C14 | H26 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | C6 | 179.3° | 180.0° |
| N2 | C1 | C3 | C5 | 2.1° | 0.3° |
| C1 | N2 | N4 | C5 | 0.7° | 0.4° |
| N2 | C1 | C6 | F9 | 1.7° | 5.0° |
| N2 | C1 | C6 | F10 | 117.3° | 125.0° |
| N2 | C1 | C6 | F11 | 122.1° | 115.0° |
| C1 | N2 | N4 | C12 | 178.4° | 179.6° |
| N2 | C1 | C3 | C13 | 176.8° | 179.2° |
| C3 | C1 | N2 | N4 | 0.9° | 0.1° |
| C1 | C3 | C5 | C13 | 179.0° | 179.4° |
| C1 | C3 | C5 | N4 | 2.3° | 0.5° |
| C3 | C1 | C6 | F9 | 179.1° | 175.0° |
| C3 | C1 | C6 | F10 | 62.0° | 55.0° |
| C3 | C1 | C6 | F11 | 58.6° | 65.0° |
| C1 | C3 | C5 | C14 | 176.5° | 179.0° |
| C1 | C3 | C13 | C18 | 128.9° | 152.9° |
| C1 | C3 | C13 | H24 | 110.1° | 87.1° |
| C1 | C3 | C13 | H23 | 7.8° | 33.0° |
| N2 | N4 | C5 | C3 | 2.0° | 0.5° |
| N2 | N4 | C5 | C12 | 177.5° | 179.9° |
| N4 | N2 | C1 | C6 | 178.5° | 180.0° |
| N2 | N4 | C5 | C14 | 175.7° | 178.9° |
| N2 | N4 | C12 | C16 | 97.7° | 90.1° |
| N2 | N4 | C12 | H21 | 22.9° | 29.9° |
| N2 | N4 | C12 | H22 | 141.7° | 150.0° |
| C3 | C5 | N4 | C14 | 173.7° | 179.5° |
| C5 | C3 | C1 | C6 | 177.2° | 179.7° |
| C3 | C5 | N4 | C12 | 179.5° | 179.4° |
| C5 | C3 | C13 | C18 | 52.4° | 27.8° |
| C3 | C5 | C14 | C19 | 59.9° | 47.4° |
| C5 | C3 | C13 | H24 | 68.7° | 92.2° |
| C5 | C3 | C13 | H23 | 173.4° | 147.7° |
| C3 | C5 | C14 | H25 | 179.3° | 72.6° |
| C3 | C5 | C14 | H26 | 60.8° | 167.3° |
| N4 | C5 | C3 | C13 | 176.7° | 179.0° |
| C5 | N4 | C12 | C16 | 79.7° | 90.0° |
| N4 | C5 | C14 | C19 | 127.4° | 133.3° |
| C5 | N4 | C12 | H21 | 159.7° | 150.0° |
| C5 | N4 | C12 | H22 | 40.9° | 29.9° |
| N4 | C5 | C14 | H25 | 6.6° | 106.8° |
| N4 | C5 | C14 | H26 | 111.9° | 13.3° |
| C1 | C6 | F9 | F10 | 124.2° | 120.0° |
| C1 | C6 | F9 | F11 | 121.5° | 120.0° |
| C1 | C6 | F10 | F11 | 122.2° | 120.0° |
| C6 | C1 | C3 | C13 | 3.8° | 0.9° |
| O8 | C7 | O15 | C17 | 177.7° | 180.0° |
| O8 | C7 | C17 | C16 | 170.5° | 0.0° |
| O8 | C7 | C17 | H31 | 49.4° | 120.0° |
| O8 | C7 | C17 | H30 | 68.4° | 120.0° |
| O8 | C7 | O15 | H1 | 0.0° | 0.0° |
| F9 | C6 | F10 | F11 | 114.9° | 120.0° |
| C12 | N4 | C5 | C14 | 6.8° | 1.1° |
| N4 | C12 | C16 | H21 | 120.6° | 120.0° |
| N4 | C12 | C16 | H22 | 120.6° | 120.0° |
| N4 | C12 | C16 | C17 | 65.7° | 180.0° |
| N4 | C12 | C16 | H28 | 173.9° | 60.0° |
| N4 | C12 | C16 | H29 | 54.8° | 60.0° |
| N4 | C12 | H21 | H22 | 118.1° | 120.1° |
| C13 | C3 | C5 | C14 | 2.5° | 1.6° |
| C3 | C13 | C18 | H24 | 121.1° | 120.0° |
| C3 | C13 | C18 | H23 | 121.1° | 120.0° |
| C3 | C13 | C18 | C20 | 67.9° | 88.9° |
| C3 | C13 | H24 | H23 | 116.7° | 120.2° |
| C3 | C13 | C18 | H32 | 171.3° | 31.2° |
| C3 | C13 | C18 | H33 | 52.8° | 150.9° |
| C5 | C14 | C19 | H25 | 120.7° | 119.9° |
| C5 | C14 | C19 | H26 | 120.7° | 119.9° |
| C5 | C14 | C19 | C20 | 77.2° | 88.9° |
| C5 | C14 | C19 | H35 | 43.0° | 151.1° |
| C5 | C14 | C19 | H34 | 162.5° | 31.1° |
| C5 | C14 | H25 | H26 | 117.8° | 120.1° |
| O15 | C7 | C17 | C16 | 7.4° | 180.0° |
| O15 | C7 | C17 | H31 | 128.5° | 60.0° |
| O15 | C7 | C17 | H30 | 113.7° | 60.0° |
| C12 | C16 | C17 | C7 | 65.4° | 180.0° |
| C12 | C16 | C17 | H28 | 120.5° | 120.0° |
| C12 | C16 | C17 | H29 | 120.5° | 119.9° |
| C12 | C16 | H28 | H29 | 118.6° | 120.0° |
| C12 | C16 | C17 | H31 | 55.7° | 60.0° |
| C12 | C16 | C17 | H30 | 173.5° | 60.0° |
| C16 | C12 | H21 | H22 | 118.1° | 120.0° |
| C7 | C17 | C16 | H31 | 121.1° | 120.0° |
| C7 | C17 | C16 | H30 | 121.1° | 120.0° |
| C7 | C17 | C16 | H28 | 55.1° | 60.0° |
| C7 | C17 | C16 | H29 | 174.1° | 60.1° |
| C7 | C17 | H31 | H30 | 116.6° | 120.1° |
| C17 | C7 | O15 | H1 | 177.7° | 180.0° |
| C17 | C16 | H28 | H29 | 118.6° | 120.0° |
| C16 | C17 | H31 | H30 | 116.6° | 120.0° |
| C17 | C16 | C12 | H21 | 55.0° | 60.0° |
| C17 | C16 | C12 | H22 | 173.7° | 60.0° |
| C13 | C18 | C20 | H32 | 120.8° | 120.1° |
| C13 | C18 | C20 | H33 | 120.8° | 120.2° |
| C13 | C18 | C20 | C19 | 67.0° | 61.6° |
| C18 | C13 | H24 | H23 | 116.6° | 120.0° |
| C13 | C18 | H32 | H33 | 117.6° | 119.9° |
| C13 | C18 | C20 | H37 | 54.5° | 178.1° |
| C13 | C18 | C20 | H36 | 171.4° | 58.6° |
| C14 | C19 | C20 | C18 | 71.0° | 33.6° |
| C14 | C19 | C20 | H35 | 120.3° | 120.0° |
| C14 | C19 | C20 | H34 | 120.3° | 120.0° |
| C14 | C19 | H35 | H34 | 119.2° | 119.8° |
| C14 | C19 | C20 | H37 | 50.5° | 86.7° |
| C14 | C19 | C20 | H36 | 167.4° | 153.8° |
| C19 | C14 | H25 | H26 | 117.8° | 120.2° |
| C18 | C20 | C19 | H37 | 121.5° | 120.3° |
| C18 | C20 | C19 | H36 | 121.5° | 120.2° |
| C20 | C18 | C13 | H24 | 53.1° | 31.1° |
| C20 | C18 | C13 | H23 | 171.0° | 151.1° |
| C20 | C18 | H32 | H33 | 117.6° | 119.8° |
| C18 | C20 | C19 | H35 | 49.3° | 153.6° |
| C18 | C20 | C19 | H34 | 168.7° | 86.4° |
| C18 | C20 | H37 | H36 | 115.1° | 119.4° |
| C19 | C20 | C18 | H32 | 172.2° | 58.5° |
| C19 | C20 | C18 | H33 | 53.7° | 178.2° |
| C20 | C19 | H35 | H34 | 119.2° | 120.0° |
| C19 | C20 | H37 | H36 | 115.1° | 119.4° |
| C20 | C19 | C14 | H25 | 162.0° | 31.0° |
| C20 | C19 | C14 | H26 | 43.5° | 151.2° |
| H24 | C13 | C18 | H32 | 67.6° | 151.2° |
| H24 | C13 | C18 | H33 | 173.9° | 89.0° |
| H23 | C13 | C18 | H32 | 50.2° | 88.8° |
| H23 | C13 | C18 | H33 | 68.3° | 30.9° |
| H28 | C16 | C17 | H31 | 176.2° | 60.0° |
| H28 | C16 | C17 | H30 | 66.0° | 180.0° |
| H28 | C16 | C12 | H21 | 65.5° | 180.0° |
| H28 | C16 | C12 | H22 | 53.2° | 60.0° |
| H29 | C16 | C17 | H31 | 64.8° | 180.0° |
| H29 | C16 | C17 | H30 | 53.1° | 59.9° |
| H29 | C16 | C12 | H21 | 175.4° | 60.0° |
| H29 | C16 | C12 | H22 | 65.8° | 180.0° |
| H32 | C18 | C20 | H37 | 66.3° | 61.9° |
| H32 | C18 | C20 | H36 | 50.7° | 178.7° |
| H33 | C18 | C20 | H37 | 175.3° | 57.9° |
| H33 | C18 | C20 | H36 | 67.8° | 61.6° |
| H35 | C19 | C20 | H37 | 170.8° | 33.3° |
| H35 | C19 | C20 | H36 | 72.3° | 86.1° |
| H35 | C19 | C14 | H25 | 77.7° | 89.0° |
| H35 | C19 | C14 | H26 | 163.7° | 31.2° |
| H34 | C19 | C20 | H37 | 69.8° | 153.3° |
| H34 | C19 | C20 | H36 | 47.2° | 33.9° |
| H34 | C19 | C14 | H25 | 41.8° | 151.0° |
| H34 | C19 | C14 | H26 | 76.8° | 88.8° |
