3QX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.55Å | 1.52Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C18 | F20 | sing | 1.40Å | 1.41Å | |
| C18 | C14 | sing | 1.55Å | 1.57Å | |
| C16 | C15 | sing | 1.54Å | 1.51Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C14 | N13 | sing | 1.46Å | 1.46Å | |
| O12 | C10 | doub | 1.22Å | 1.23Å | |
| N13 | C6 | sing | 1.38Å | 1.39Å | |
| C10 | C1 | sing | 1.47Å | 1.50Å | |
| C10 | N11 | sing | 1.35Å | 1.35Å | |
| C6 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | N3 | doub | 1.30Å | 1.35Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C7 | sing | 1.35Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 112.5° | 110.7° |
| C19 | C18 | F20 | 109.3° | 110.7° |
| C19 | C18 | C14 | 112.5° | 110.9° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.4° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.4° |
| C18 | C17 | C16 | 106.2° | 104.2° |
| C17 | C18 | F20 | 108.7° | 110.8° |
| C17 | C18 | C14 | 105.5° | 102.8° |
| C18 | C17 | H13 | 110.3° | 110.4° |
| C18 | C17 | H14 | 110.3° | 110.5° |
| C17 | C16 | C15 | 106.3° | 106.6° |
| C17 | C16 | H11 | 110.2° | 110.0° |
| C17 | C16 | H12 | 110.2° | 110.1° |
| C16 | C17 | H13 | 110.3° | 110.4° |
| C16 | C17 | H14 | 110.3° | 110.5° |
| F20 | C18 | C14 | 108.1° | 110.8° |
| C18 | C14 | C15 | 100.4° | 104.2° |
| C18 | C14 | N13 | 113.0° | 110.5° |
| C18 | C14 | H8 | 110.4° | 110.7° |
| C16 | C15 | C14 | 105.7° | 106.6° |
| C16 | C15 | H9 | 110.4° | 110.1° |
| C16 | C15 | H10 | 110.4° | 110.1° |
| C15 | C16 | H11 | 110.3° | 110.0° |
| C15 | C16 | H12 | 110.3° | 110.0° |
| C15 | C14 | N13 | 109.6° | 110.5° |
| C15 | C14 | H8 | 111.0° | 110.4° |
| C14 | C15 | H9 | 110.4° | 110.1° |
| C14 | C15 | H10 | 110.4° | 110.0° |
| C14 | N13 | C6 | 128.7° | 120.0° |
| C14 | N13 | H7 | 104.5° | 120.0° |
| N13 | C14 | H8 | 112.0° | 110.4° |
| O12 | C10 | C1 | 120.0° | 120.0° |
| O12 | C10 | N11 | 122.0° | 120.0° |
| N13 | C6 | C1 | 120.4° | 120.7° |
| N13 | C6 | C5 | 122.2° | 120.7° |
| C6 | N13 | H7 | 104.5° | 120.0° |
| C1 | C10 | N11 | 118.0° | 120.0° |
| C10 | C1 | C6 | 120.9° | 120.4° |
| C10 | C1 | C2 | 120.5° | 120.3° |
| C10 | N11 | H5 | 120.0° | 120.0° |
| C10 | N11 | H6 | 120.0° | 120.0° |
| C1 | C6 | C5 | 117.4° | 118.5° |
| C6 | C1 | C2 | 118.6° | 119.4° |
| C6 | C5 | C9 | 134.6° | 132.7° |
| C6 | C5 | N4 | 118.9° | 119.6° |
| C1 | C2 | N3 | 125.8° | 121.0° |
| C1 | C2 | H1 | 117.1° | 119.5° |
| C9 | C5 | N4 | 106.4° | 107.7° |
| C5 | C9 | C8 | 107.8° | 106.8° |
| C5 | C9 | H4 | 126.1° | 126.6° |
| C5 | N4 | N3 | 125.1° | 120.0° |
| C5 | N4 | C7 | 110.5° | 108.3° |
| C9 | C8 | C7 | 107.9° | 107.9° |
| C9 | C8 | H3 | 126.1° | 126.1° |
| C8 | C9 | H4 | 126.1° | 126.6° |
| C2 | N3 | N4 | 114.1° | 121.5° |
| N3 | C2 | H1 | 117.1° | 119.5° |
| N3 | N4 | C7 | 124.4° | 131.7° |
| N4 | C7 | C8 | 107.3° | 109.2° |
| N4 | C7 | H2 | 126.4° | 125.4° |
| C8 | C7 | H2 | 126.3° | 125.4° |
| C7 | C8 | H3 | 126.0° | 126.0° |
| H5 | N11 | H6 | 120.0° | 120.0° |
| H9 | C15 | H10 | 109.5° | 110.0° |
| H11 | C16 | H12 | 109.5° | 110.0° |
| H13 | C17 | H14 | 109.4° | 110.6° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | F20 | 121.2° | 123.2° |
| C19 | C18 | C17 | C14 | 123.0° | 118.4° |
| C19 | C18 | C17 | C16 | 142.9° | 156.4° |
| C19 | C18 | F20 | C14 | 122.8° | 123.4° |
| C19 | C18 | C14 | C15 | 159.1° | 156.3° |
| C19 | C18 | C14 | N13 | 84.3° | 85.0° |
| C19 | C18 | C14 | H8 | 42.0° | 37.6° |
| C19 | C18 | C17 | H13 | 23.4° | 85.0° |
| C19 | C18 | C17 | H14 | 97.6° | 37.7° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H17 | 120.0° | 119.9° |
| C18 | C17 | C16 | H13 | 119.5° | 118.6° |
| C18 | C17 | C16 | H14 | 119.5° | 118.8° |
| C17 | C18 | F20 | C14 | 114.0° | 113.4° |
| C18 | C17 | C16 | C15 | 4.6° | 23.6° |
| C17 | C18 | C14 | C15 | 36.1° | 38.0° |
| C17 | C18 | C14 | N13 | 152.7° | 156.7° |
| C17 | C18 | C14 | H8 | 81.1° | 80.7° |
| C18 | C17 | C16 | H11 | 114.9° | 95.6° |
| C18 | C17 | C16 | H12 | 124.1° | 143.0° |
| C18 | C17 | H13 | H14 | 121.5° | 122.7° |
| C17 | C18 | C19 | H15 | 180.0° | 58.5° |
| C17 | C18 | C19 | H16 | 60.0° | 178.5° |
| C17 | C18 | C19 | H17 | 60.0° | 61.5° |
| C16 | C17 | C18 | F20 | 95.9° | 80.4° |
| C16 | C17 | C18 | C14 | 19.9° | 38.0° |
| C17 | C16 | C15 | H11 | 119.5° | 119.3° |
| C17 | C16 | C15 | H12 | 119.5° | 119.4° |
| C17 | C16 | C15 | C14 | 28.3° | 0.0° |
| C17 | C16 | C15 | H9 | 147.7° | 119.3° |
| C17 | C16 | C15 | H10 | 91.2° | 119.3° |
| C17 | C16 | H11 | H12 | 121.4° | 121.5° |
| C16 | C17 | H13 | H14 | 121.5° | 122.6° |
| F20 | C18 | C14 | C15 | 80.1° | 80.4° |
| F20 | C18 | C14 | N13 | 36.5° | 38.2° |
| F20 | C18 | C14 | H8 | 162.8° | 160.9° |
| F20 | C18 | C17 | H13 | 144.6° | 38.2° |
| F20 | C18 | C17 | H14 | 23.6° | 160.9° |
| F20 | C18 | C19 | H15 | 59.1° | 178.2° |
| F20 | C18 | C19 | H16 | 60.9° | 58.2° |
| F20 | C18 | C19 | H17 | 179.1° | 61.8° |
| C18 | C14 | C15 | C16 | 39.2° | 23.6° |
| C18 | C14 | C15 | N13 | 119.1° | 118.7° |
| C18 | C14 | C15 | H8 | 116.7° | 118.9° |
| C18 | C14 | N13 | H8 | 125.4° | 122.8° |
| C18 | C14 | N13 | C6 | 124.6° | 163.1° |
| C18 | C14 | N13 | H7 | 112.9° | 16.9° |
| C18 | C14 | C15 | H9 | 158.6° | 95.7° |
| C18 | C14 | C15 | H10 | 80.2° | 143.0° |
| C14 | C18 | C17 | H13 | 99.6° | 156.6° |
| C14 | C18 | C17 | H14 | 139.4° | 80.7° |
| C14 | C18 | C19 | H15 | 61.0° | 54.9° |
| C14 | C18 | C19 | H16 | 179.0° | 65.2° |
| C14 | C18 | C19 | H17 | 59.0° | 174.9° |
| C16 | C15 | C14 | H9 | 119.4° | 119.3° |
| C16 | C15 | C14 | H10 | 119.4° | 119.3° |
| C16 | C15 | C14 | N13 | 158.3° | 142.3° |
| C16 | C15 | C14 | H8 | 77.5° | 95.2° |
| C16 | C15 | H9 | H10 | 121.7° | 121.5° |
| C15 | C16 | H11 | H12 | 121.5° | 121.4° |
| C15 | C16 | C17 | H13 | 124.1° | 142.2° |
| C15 | C16 | C17 | H14 | 114.9° | 95.1° |
| C15 | C14 | N13 | H8 | 123.6° | 122.5° |
| C15 | C14 | N13 | C6 | 124.4° | 82.2° |
| C15 | C14 | N13 | H7 | 1.9° | 97.8° |
| C14 | C15 | H9 | H10 | 121.7° | 121.4° |
| C14 | C15 | C16 | H11 | 91.2° | 119.3° |
| C14 | C15 | C16 | H12 | 147.8° | 119.3° |
| C14 | N13 | C6 | H7 | 122.5° | 180.0° |
| C14 | N13 | C6 | C1 | 151.0° | 122.6° |
| C14 | N13 | C6 | C5 | 28.5° | 57.4° |
| N13 | C14 | C15 | H9 | 82.3° | 23.0° |
| N13 | C14 | C15 | H10 | 38.9° | 98.3° |
| O12 | C10 | C1 | N11 | 178.8° | 179.9° |
| O12 | C10 | C1 | C6 | 3.6° | 5.4° |
| O12 | C10 | C1 | C2 | 175.6° | 174.9° |
| O12 | C10 | N11 | H5 | 0.0° | 180.0° |
| O12 | C10 | N11 | H6 | 180.0° | 0.1° |
| N13 | C6 | C1 | C10 | 0.1° | 0.3° |
| N13 | C6 | C1 | C5 | 179.5° | 180.0° |
| N13 | C6 | C1 | C2 | 179.2° | 180.0° |
| N13 | C6 | C5 | C9 | 4.7° | 0.0° |
| N13 | C6 | C5 | N4 | 176.6° | 180.0° |
| C6 | N13 | C14 | H8 | 0.8° | 40.3° |
| C10 | C1 | C6 | C2 | 179.3° | 179.7° |
| C10 | C1 | C6 | C5 | 179.6° | 179.7° |
| C10 | C1 | C2 | N3 | 176.7° | 179.7° |
| C10 | C1 | C2 | H1 | 3.3° | 0.3° |
| C1 | C10 | N11 | H5 | 178.8° | 0.1° |
| C1 | C10 | N11 | H6 | 1.2° | 180.0° |
| N11 | C10 | C1 | C6 | 175.2° | 174.7° |
| N11 | C10 | C1 | C2 | 5.6° | 5.0° |
| C10 | N11 | H5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C9 | 175.7° | 180.0° |
| C1 | C6 | C5 | N4 | 3.0° | 0.0° |
| C6 | C1 | C2 | N3 | 2.6° | 0.0° |
| C6 | C1 | C2 | H1 | 177.4° | 180.0° |
| C1 | C6 | N13 | H7 | 86.4° | 57.4° |
| C5 | C6 | C1 | C2 | 0.3° | 0.1° |
| C6 | C5 | C9 | N4 | 178.8° | 179.9° |
| C6 | C5 | C9 | C8 | 179.5° | 180.0° |
| C6 | C5 | N4 | N3 | 3.2° | 0.0° |
| C6 | C5 | N4 | C7 | 179.9° | 180.0° |
| C6 | C5 | C9 | H4 | 0.5° | 0.1° |
| C5 | C6 | N13 | H7 | 94.1° | 122.6° |
| C1 | C2 | N3 | H1 | 180.0° | 180.0° |
| C1 | C2 | N3 | N4 | 2.5° | 0.0° |
| C5 | C9 | C8 | H4 | 180.0° | 179.9° |
| C9 | C5 | N4 | N3 | 175.8° | 180.0° |
| C9 | C5 | N4 | C7 | 1.1° | 0.0° |
| C5 | C9 | C8 | C7 | 0.0° | 0.0° |
| C5 | C9 | C8 | H3 | 180.0° | 179.9° |
| N4 | C5 | C9 | C8 | 0.7° | 0.0° |
| C5 | N4 | N3 | C2 | 0.5° | 0.0° |
| C5 | N4 | N3 | C7 | 176.5° | 180.0° |
| C5 | N4 | C7 | C8 | 1.1° | 0.0° |
| C5 | N4 | C7 | H2 | 178.9° | 180.0° |
| N4 | C5 | C9 | H4 | 179.3° | 180.0° |
| C9 | C8 | C7 | N4 | 0.7° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | H2 | 179.3° | 179.9° |
| C2 | N3 | N4 | C7 | 177.0° | 180.0° |
| N3 | N4 | C7 | C8 | 175.9° | 180.0° |
| N4 | N3 | C2 | H1 | 177.5° | 180.0° |
| N3 | N4 | C7 | H2 | 4.2° | 0.0° |
| N4 | C7 | C8 | H2 | 180.0° | 179.9° |
| N4 | C7 | C8 | H3 | 179.3° | 180.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| H2 | C7 | C8 | H3 | 0.7° | 0.1° |
| H3 | C8 | C9 | H4 | 0.0° | 0.0° |
| H7 | N13 | C14 | H8 | 121.7° | 139.7° |
| H8 | C14 | C15 | H9 | 41.9° | 145.5° |
| H8 | C14 | C15 | H10 | 163.1° | 24.1° |
| H9 | C15 | C16 | H11 | 28.2° | 0.0° |
| H9 | C15 | C16 | H12 | 92.8° | 121.4° |
| H10 | C15 | C16 | H11 | 149.3° | 121.4° |
| H10 | C15 | C16 | H12 | 28.3° | 0.1° |
| H11 | C16 | C17 | H13 | 4.6° | 23.0° |
| H11 | C16 | C17 | H14 | 125.6° | 145.6° |
| H12 | C16 | C17 | H13 | 116.4° | 98.4° |
| H12 | C16 | C17 | H14 | 4.7° | 24.2° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
