PHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | CL10 | sing | 1.74Å | 1.74Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | O4 | sing | 1.45Å | 1.34Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| O4 | C5 | sing | 1.34Å | 1.48Å | |
| C5 | C6 | sing | 1.47Å | 1.49Å | |
| C5 | O11 | doub | 1.22Å | 1.32Å | |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | CL7 | sing | 1.74Å | 1.73Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | CL8 | sing | 1.74Å | 1.75Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | CL9 | sing | 1.74Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 118.8° | 120.0° |
| C2 | C1 | CL10 | 118.5° | 120.0° |
| C1 | C2 | C3 | 130.5° | 133.3° |
| C1 | C2 | C6 | 120.4° | 120.3° |
| C9 | C1 | CL10 | 122.7° | 120.0° |
| C1 | C9 | C8 | 119.8° | 120.2° |
| C1 | C9 | CL9 | 119.5° | 119.9° |
| C3 | C2 | C6 | 109.2° | 106.3° |
| C2 | C3 | O4 | 109.6° | 106.3° |
| C2 | C3 | H31 | 112.2° | 110.1° |
| C2 | C3 | H32 | 112.2° | 110.1° |
| C2 | C6 | C5 | 105.8° | 108.0° |
| C2 | C6 | C7 | 122.0° | 119.4° |
| O4 | C3 | H31 | 112.2° | 110.1° |
| O4 | C3 | H32 | 112.1° | 110.1° |
| C3 | O4 | C5 | 107.2° | 109.1° |
| H31 | C3 | H32 | 98.3° | 110.1° |
| O4 | C5 | C6 | 108.3° | 110.2° |
| O4 | C5 | O11 | 126.5° | 124.9° |
| C6 | C5 | O11 | 125.3° | 124.9° |
| C5 | C6 | C7 | 132.2° | 132.5° |
| C6 | C7 | CL7 | 119.8° | 120.1° |
| C6 | C7 | C8 | 119.0° | 119.8° |
| CL7 | C7 | C8 | 121.2° | 120.1° |
| C7 | C8 | CL8 | 117.7° | 119.9° |
| C7 | C8 | C9 | 120.1° | 120.3° |
| CL8 | C8 | C9 | 122.2° | 119.8° |
| C8 | C9 | CL9 | 120.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | CL10 | 179.9° | 179.9° |
| C1 | C2 | C3 | C6 | 179.2° | 179.7° |
| C1 | C2 | C3 | O4 | 179.1° | 179.7° |
| C1 | C2 | C3 | H31 | 55.6° | 61.1° |
| C1 | C2 | C3 | H32 | 53.9° | 60.5° |
| C1 | C2 | C6 | C5 | 179.2° | 179.8° |
| C1 | C2 | C6 | C7 | 1.4° | 0.3° |
| C2 | C1 | C9 | C8 | 0.1° | 0.4° |
| C2 | C1 | C9 | CL9 | 179.9° | 179.8° |
| C9 | C1 | C2 | C3 | 179.9° | 179.9° |
| C9 | C1 | C2 | C6 | 0.9° | 0.5° |
| C1 | C9 | C8 | C7 | 0.8° | 0.2° |
| C1 | C9 | C8 | CL8 | 179.3° | 179.8° |
| C1 | C9 | C8 | CL9 | 180.0° | 179.8° |
| CL10 | C1 | C2 | C3 | 0.2° | 0.1° |
| CL10 | C1 | C2 | C6 | 179.0° | 179.6° |
| CL10 | C1 | C9 | C8 | 179.9° | 179.6° |
| CL10 | C1 | C9 | CL9 | 0.0° | 0.2° |
| C2 | C3 | O4 | H31 | 125.3° | 119.2° |
| C2 | C3 | O4 | H32 | 125.3° | 119.2° |
| C2 | C3 | H31 | H32 | 118.1° | 121.6° |
| C2 | C3 | O4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C6 | C5 | 0.2° | 0.0° |
| C3 | C2 | C6 | C7 | 179.3° | 180.0° |
| C6 | C2 | C3 | O4 | 0.1° | 0.0° |
| C6 | C2 | C3 | H31 | 125.2° | 119.3° |
| C6 | C2 | C3 | H32 | 125.3° | 119.2° |
| C2 | C6 | C5 | O4 | 0.2° | 0.0° |
| C2 | C6 | C5 | C7 | 179.3° | 179.9° |
| C2 | C6 | C5 | O11 | 179.3° | 180.0° |
| C2 | C6 | C7 | CL7 | 179.6° | 180.0° |
| C2 | C6 | C7 | C8 | 0.8° | 0.0° |
| O4 | C3 | H31 | H32 | 118.0° | 121.5° |
| C3 | O4 | C5 | C6 | 0.1° | 0.0° |
| C3 | O4 | C5 | O11 | 179.4° | 180.0° |
| H31 | C3 | O4 | C5 | 125.3° | 119.2° |
| H32 | C3 | O4 | C5 | 125.2° | 119.2° |
| O4 | C5 | C6 | O11 | 179.5° | 180.0° |
| O4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C5 | C6 | C7 | CL7 | 0.3° | 0.1° |
| C5 | C6 | C7 | C8 | 180.0° | 180.0° |
| O11 | C5 | C6 | C7 | 1.3° | 0.1° |
| C6 | C7 | CL7 | C8 | 179.7° | 180.0° |
| C6 | C7 | C8 | CL8 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| CL7 | C7 | C8 | CL8 | 0.6° | 0.0° |
| CL7 | C7 | C8 | C9 | 179.3° | 180.0° |
| C7 | C8 | CL8 | C9 | 180.0° | 180.0° |
| C7 | C8 | C9 | CL9 | 179.3° | 180.0° |
| CL8 | C8 | C9 | CL9 | 0.7° | 0.0° |
