PHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.41Å | |
| C1 | CL1 | sing | 1.74Å | 1.77Å | |
| O2 | C2 | sing | 1.45Å | 1.45Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 120.7° | 120.0° |
| O1 | C1 | CL1 | 119.7° | 120.0° |
| O2 | C1 | CL1 | 119.6° | 120.0° |
| C1 | O2 | C2 | 116.6° | 117.0° |
| O2 | C2 | C3 | 111.5° | 109.4° |
| O2 | C2 | H21 | 108.8° | 109.5° |
| O2 | C2 | H22 | 108.8° | 109.4° |
| C3 | C2 | H21 | 108.8° | 109.5° |
| C3 | C2 | H22 | 108.8° | 109.5° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C2 | C3 | C8 | 119.1° | 120.0° |
| H21 | C2 | H22 | 110.2° | 109.5° |
| C4 | C3 | C8 | 118.9° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H41 | 119.9° | 119.9° |
| C3 | C8 | C7 | 121.0° | 120.0° |
| C3 | C8 | H81 | 119.5° | 120.0° |
| C5 | C4 | H41 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H51 | 119.8° | 120.0° |
| C6 | C5 | H51 | 119.8° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C5 | C6 | H61 | 120.1° | 119.9° |
| C7 | C6 | H61 | 120.1° | 120.0° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C6 | C7 | H71 | 120.1° | 120.0° |
| C8 | C7 | H71 | 120.2° | 120.0° |
| C7 | C8 | H81 | 119.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | CL1 | 180.0° | 179.7° |
| O1 | C1 | O2 | C2 | 0.4° | 0.0° |
| C1 | O2 | C2 | C3 | 178.1° | 180.0° |
| C1 | O2 | C2 | H21 | 62.0° | 60.0° |
| C1 | O2 | C2 | H22 | 58.1° | 60.0° |
| CL1 | C1 | O2 | C2 | 179.6° | 179.7° |
| O2 | C2 | C3 | H21 | 120.0° | 120.0° |
| O2 | C2 | C3 | H22 | 120.0° | 119.9° |
| O2 | C2 | H21 | H22 | 119.2° | 120.0° |
| O2 | C2 | C3 | C4 | 47.6° | 90.0° |
| O2 | C2 | C3 | C8 | 132.3° | 90.3° |
| C3 | C2 | H21 | H22 | 119.1° | 120.0° |
| C2 | C3 | C4 | C8 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H41 | 0.0° | 0.0° |
| C2 | C3 | C8 | C7 | 179.9° | 179.8° |
| C2 | C3 | C8 | H81 | 0.1° | 0.0° |
| H21 | C2 | C3 | C4 | 72.4° | 30.0° |
| H21 | C2 | C3 | C8 | 107.7° | 149.8° |
| H22 | C2 | C3 | C4 | 167.6° | 150.1° |
| H22 | C2 | C3 | C8 | 12.3° | 29.7° |
| C3 | C4 | C5 | H41 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H51 | 179.9° | 180.0° |
| C4 | C3 | C8 | C7 | 0.0° | 0.4° |
| C4 | C3 | C8 | H81 | 180.0° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.2° |
| C8 | C3 | C4 | H41 | 180.0° | 179.8° |
| C3 | C8 | C7 | C6 | 0.0° | 0.4° |
| C3 | C8 | C7 | H81 | 180.0° | 179.8° |
| C3 | C8 | C7 | H71 | 180.0° | 179.7° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H61 | 179.9° | 180.0° |
| H41 | C4 | C5 | C6 | 179.9° | 180.0° |
| H41 | C4 | C5 | H51 | 0.1° | 0.0° |
| C5 | C6 | C7 | H61 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.2° |
| C5 | C6 | C7 | H71 | 179.9° | 180.0° |
| H51 | C5 | C6 | C7 | 179.9° | 180.0° |
| H51 | C5 | C6 | H61 | 0.1° | 0.0° |
| C6 | C7 | C8 | H71 | 180.0° | 179.9° |
| C6 | C7 | C8 | H81 | 180.0° | 179.8° |
| H61 | C6 | C7 | C8 | 179.9° | 179.8° |
| H61 | C6 | C7 | H71 | 0.1° | 0.0° |
| H71 | C7 | C8 | H81 | 0.0° | 0.1° |
