PQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C2 | sing | 1.40Å | 1.32Å | |
| C2 | F | sing | 1.40Å | 1.32Å | |
| C2 | F1 | sing | 1.40Å | 1.33Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| N | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| N | C3 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.49Å | |
| C1 | C | doub | 1.34Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C | C4 | sing | 1.47Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.48Å | |
| O1 | C5 | sing | 1.35Å | 1.31Å | |
| C5 | O | doub | 1.22Å | 1.22Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C2 | F | 106.9° | 109.5° |
| F2 | C2 | F1 | 107.1° | 109.5° |
| F2 | C2 | C1 | 112.0° | 109.4° |
| F | C2 | F1 | 106.6° | 109.5° |
| F | C2 | C1 | 112.1° | 109.5° |
| F1 | C2 | C1 | 111.9° | 109.5° |
| C2 | C1 | N | 121.5° | 125.5° |
| C2 | C1 | C | 130.5° | 125.4° |
| C1 | N | C3 | 110.9° | 110.4° |
| N | C1 | C | 107.9° | 109.1° |
| C1 | N | H1 | 124.5° | 124.8° |
| N | C3 | C6 | 122.4° | 125.9° |
| N | C3 | C4 | 106.1° | 108.2° |
| C3 | N | H1 | 124.6° | 124.8° |
| C6 | C3 | C4 | 131.4° | 125.9° |
| C3 | C6 | H5 | 109.5° | 109.5° |
| C3 | C6 | H3 | 109.5° | 109.5° |
| C3 | C6 | H4 | 109.5° | 109.5° |
| C1 | C | C4 | 107.6° | 106.4° |
| C1 | C | H2 | 126.3° | 126.9° |
| C3 | C4 | C | 107.5° | 105.9° |
| C3 | C4 | C5 | 131.3° | 127.0° |
| C | C4 | C5 | 121.2° | 127.0° |
| C4 | C | H2 | 126.2° | 126.8° |
| C4 | C5 | O1 | 115.4° | 120.0° |
| C4 | C5 | O | 121.2° | 120.0° |
| O1 | C5 | O | 123.3° | 120.0° |
| C5 | O1 | H | 109.5° | 117.0° |
| H5 | C6 | H3 | 109.5° | 109.5° |
| H5 | C6 | H4 | 109.4° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C2 | F | F1 | 114.3° | 120.1° |
| F2 | C2 | F | C1 | 123.1° | 119.9° |
| F2 | C2 | F1 | C1 | 123.1° | 119.9° |
| F2 | C2 | C1 | N | 46.4° | 30.0° |
| F2 | C2 | C1 | C | 130.7° | 150.0° |
| F | C2 | F1 | C1 | 122.8° | 120.0° |
| F | C2 | C1 | N | 73.7° | 89.9° |
| F | C2 | C1 | C | 109.2° | 90.0° |
| F1 | C2 | C1 | N | 166.6° | 150.0° |
| F1 | C2 | C1 | C | 10.4° | 30.0° |
| C2 | C1 | N | C | 177.6° | 180.0° |
| C2 | C1 | N | C3 | 176.8° | 180.0° |
| C2 | C1 | C | C4 | 176.6° | 180.0° |
| C2 | C1 | N | H1 | 3.2° | 0.2° |
| C2 | C1 | C | H2 | 3.4° | 0.1° |
| C1 | N | C3 | H1 | 180.0° | 179.8° |
| C1 | N | C3 | C6 | 176.1° | 180.0° |
| C1 | N | C3 | C4 | 0.6° | 0.0° |
| N | C1 | C | C4 | 0.7° | 0.1° |
| N | C1 | C | H2 | 179.3° | 180.0° |
| N | C3 | C6 | C4 | 175.8° | 180.0° |
| C3 | N | C1 | C | 0.8° | 0.0° |
| N | C3 | C4 | C | 0.1° | 0.0° |
| N | C3 | C4 | C5 | 178.6° | 180.0° |
| N | C3 | C6 | H5 | 91.7° | 90.0° |
| N | C3 | C6 | H3 | 148.2° | 150.0° |
| N | C3 | C6 | H4 | 28.2° | 30.0° |
| C6 | C3 | C4 | C | 176.2° | 180.0° |
| C6 | C3 | C4 | C5 | 2.2° | 0.0° |
| C6 | C3 | N | H1 | 3.8° | 0.2° |
| C3 | C6 | H5 | H3 | 120.0° | 120.0° |
| C3 | C6 | H5 | H4 | 120.0° | 120.0° |
| C3 | C6 | H3 | H4 | 120.0° | 120.0° |
| C1 | C | C4 | C3 | 0.4° | 0.1° |
| C1 | C | C4 | H2 | 180.0° | 179.9° |
| C1 | C | C4 | C5 | 178.2° | 180.0° |
| C | C1 | N | H1 | 179.2° | 179.7° |
| C3 | C4 | C | C5 | 178.6° | 180.0° |
| C3 | C4 | C5 | O1 | 25.1° | 180.0° |
| C3 | C4 | C5 | O | 157.0° | 0.1° |
| C4 | C3 | N | H1 | 179.4° | 179.8° |
| C3 | C4 | C | H2 | 179.6° | 180.0° |
| C4 | C3 | C6 | H5 | 92.4° | 90.0° |
| C4 | C3 | C6 | H3 | 27.6° | 30.0° |
| C4 | C3 | C6 | H4 | 147.6° | 150.0° |
| C | C4 | C5 | O1 | 153.1° | 0.0° |
| C | C4 | C5 | O | 24.7° | 180.0° |
| C4 | C5 | O1 | O | 177.8° | 179.9° |
| C5 | C4 | C | H2 | 1.7° | 0.1° |
| C4 | C5 | O1 | H | 177.8° | 180.0° |
| O | C5 | O1 | H | 0.0° | 0.1° |
| H5 | C6 | H3 | H4 | 120.0° | 120.0° |
