QXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C | doub | 1.21Å | 1.21Å | |
| O | C | sing | 1.34Å | 1.31Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | N | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| N | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | F | sing | 1.35Å | 1.37Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O | 123.9° | 120.0° |
| O1 | C | C1 | 122.6° | 119.9° |
| O | C | C1 | 113.6° | 120.0° |
| C | O | H1 | 109.5° | 117.0° |
| C | C1 | N | 112.0° | 109.5° |
| C | C1 | H2 | 108.8° | 109.5° |
| C | C1 | H3 | 108.8° | 109.5° |
| C3 | C2 | N | 110.3° | 109.9° |
| C2 | C3 | C4 | 107.2° | 107.0° |
| C3 | C2 | H4 | 124.8° | 125.0° |
| C2 | C3 | H5 | 126.4° | 126.5° |
| C2 | N | C1 | 125.8° | 125.1° |
| C2 | N | C5 | 108.2° | 109.8° |
| N | C2 | H4 | 124.9° | 125.0° |
| C1 | N | C5 | 126.1° | 125.1° |
| N | C1 | H2 | 108.9° | 109.5° |
| N | C1 | H3 | 108.8° | 109.5° |
| C3 | C4 | C5 | 106.9° | 106.0° |
| C3 | C4 | C9 | 134.6° | 134.0° |
| C4 | C3 | H5 | 126.4° | 126.5° |
| N | C5 | C4 | 107.5° | 107.2° |
| N | C5 | C6 | 130.7° | 133.4° |
| C5 | C4 | C9 | 118.5° | 120.0° |
| C4 | C5 | C6 | 121.7° | 119.4° |
| C4 | C9 | C8 | 120.7° | 119.8° |
| C4 | C9 | H8 | 119.6° | 120.1° |
| C5 | C6 | C7 | 116.8° | 119.7° |
| C5 | C6 | H6 | 121.6° | 120.2° |
| C9 | C8 | C7 | 118.6° | 120.5° |
| C9 | C8 | H7 | 120.7° | 119.7° |
| C8 | C9 | H8 | 119.7° | 120.1° |
| C6 | C7 | C8 | 123.7° | 120.6° |
| C6 | C7 | F | 118.3° | 119.7° |
| C7 | C6 | H6 | 121.6° | 120.1° |
| C8 | C7 | F | 117.9° | 119.7° |
| C7 | C8 | H7 | 120.7° | 119.7° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O | C1 | 179.7° | 179.7° |
| O1 | C | C1 | N | 17.2° | 0.3° |
| O1 | C | O | H1 | 0.0° | 0.3° |
| O1 | C | C1 | H2 | 103.2° | 120.3° |
| O1 | C | C1 | H3 | 137.6° | 119.7° |
| O | C | C1 | N | 163.1° | 180.0° |
| O | C | C1 | H2 | 76.5° | 60.0° |
| O | C | C1 | H3 | 42.7° | 60.0° |
| C | C1 | N | C2 | 96.2° | 94.7° |
| C | C1 | N | H2 | 120.4° | 120.0° |
| C | C1 | N | H3 | 120.4° | 120.0° |
| C | C1 | N | C5 | 83.3° | 85.0° |
| C1 | C | O | H1 | 179.7° | 180.0° |
| C | C1 | H2 | H3 | 118.8° | 120.0° |
| C3 | C2 | N | H4 | 180.0° | 180.0° |
| C3 | C2 | N | C1 | 179.8° | 179.8° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C2 | N | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | C9 | 179.3° | 179.9° |
| C2 | N | C1 | C5 | 179.5° | 179.7° |
| N | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | N | C5 | C4 | 0.4° | 0.0° |
| C2 | N | C5 | C6 | 179.3° | 179.8° |
| C2 | N | C1 | H2 | 143.4° | 145.3° |
| C2 | N | C1 | H3 | 24.2° | 25.3° |
| N | C2 | C3 | H5 | 179.9° | 180.0° |
| C1 | N | C5 | C4 | 180.0° | 179.8° |
| C1 | N | C5 | C6 | 0.3° | 0.0° |
| N | C1 | H2 | H3 | 118.8° | 120.0° |
| C1 | N | C2 | H4 | 0.2° | 0.2° |
| C3 | C4 | C5 | N | 0.4° | 0.0° |
| C3 | C4 | C5 | C9 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 179.3° | 179.8° |
| C3 | C4 | C9 | C8 | 179.7° | 179.9° |
| C4 | C3 | C2 | H4 | 179.9° | 180.0° |
| C3 | C4 | C9 | H8 | 0.2° | 0.1° |
| N | C5 | C4 | C6 | 179.7° | 179.8° |
| N | C5 | C4 | C9 | 179.2° | 179.9° |
| N | C5 | C6 | C7 | 179.8° | 180.0° |
| C5 | N | C1 | H2 | 37.1° | 35.0° |
| C5 | N | C1 | H3 | 156.3° | 155.0° |
| C5 | N | C2 | H4 | 179.8° | 180.0° |
| N | C5 | C6 | H6 | 0.2° | 0.1° |
| C5 | C4 | C9 | C8 | 0.7° | 0.2° |
| C4 | C5 | C6 | C7 | 0.5° | 0.2° |
| C5 | C4 | C3 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 179.7° |
| C5 | C4 | C9 | H8 | 179.3° | 180.0° |
| C9 | C4 | C5 | C6 | 1.0° | 0.1° |
| C4 | C9 | C8 | H8 | 180.0° | 179.8° |
| C4 | C9 | C8 | C7 | 0.2° | 0.4° |
| C9 | C4 | C3 | H5 | 0.7° | 0.1° |
| C4 | C9 | C8 | H7 | 179.8° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C5 | C6 | C7 | F | 178.3° | 180.0° |
| C9 | C8 | C7 | C6 | 0.7° | 0.3° |
| C9 | C8 | C7 | H7 | 180.0° | 179.7° |
| C9 | C8 | C7 | F | 177.9° | 179.6° |
| C6 | C7 | C8 | F | 178.7° | 179.9° |
| C6 | C7 | C8 | H7 | 179.3° | 180.0° |
| C8 | C7 | C6 | H6 | 179.6° | 179.9° |
| C7 | C8 | C9 | H8 | 179.8° | 179.8° |
| F | C7 | C6 | H6 | 1.7° | 0.0° |
| F | C7 | C8 | H7 | 2.1° | 0.0° |
| H4 | C2 | C3 | H5 | 0.1° | 0.0° |
| H7 | C8 | C9 | H8 | 0.2° | 0.1° |
