PHT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.21Å | 1.31Å | |
| O9 | C7 | sing | 1.35Å | 1.27Å | |
| O9 | H9 | sing | 0.97Å | 0.95Å | |
| C10 | O11 | doub | 1.21Å | 1.24Å | |
| C10 | O12 | sing | 1.35Å | 1.20Å | |
| C10 | C2 | sing | 1.48Å | 1.48Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C7 | C3 | sing | 1.48Å | 1.53Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | O9 | 121.0° | 120.0° |
| O8 | C7 | C3 | 120.5° | 120.0° |
| C7 | O9 | H9 | 121.1° | 120.0° |
| O9 | C7 | C3 | 118.5° | 120.0° |
| O11 | C10 | O12 | 117.8° | 120.0° |
| O11 | C10 | C2 | 122.8° | 120.0° |
| O12 | C10 | C2 | 119.4° | 120.1° |
| C10 | O12 | H12 | 117.8° | 120.1° |
| C10 | C2 | C1 | 116.7° | 120.2° |
| C10 | C2 | C3 | 125.0° | 120.2° |
| C7 | C3 | C2 | 126.7° | 120.2° |
| C7 | C3 | C4 | 115.1° | 120.2° |
| C2 | C1 | C6 | 121.9° | 120.0° |
| C2 | C1 | H1 | 121.3° | 120.0° |
| C1 | C2 | C3 | 118.3° | 119.6° |
| C6 | C1 | H1 | 116.8° | 120.0° |
| C1 | C6 | C5 | 120.9° | 120.4° |
| C1 | C6 | H6 | 117.4° | 119.8° |
| C2 | C3 | C4 | 118.1° | 119.6° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C3 | C4 | H4 | 121.7° | 120.0° |
| C5 | C4 | H4 | 117.5° | 120.0° |
| C4 | C5 | C6 | 118.7° | 120.4° |
| C4 | C5 | H5 | 119.4° | 119.7° |
| C6 | C5 | H5 | 121.9° | 119.8° |
| C5 | C6 | H6 | 121.6° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | O9 | C3 | 178.3° | 180.0° |
| O8 | C7 | O9 | H9 | 180.0° | 0.0° |
| O8 | C7 | C3 | C2 | 39.5° | 54.7° |
| O8 | C7 | C3 | C4 | 140.6° | 125.5° |
| O9 | C7 | C3 | C2 | 142.2° | 125.2° |
| O9 | C7 | C3 | C4 | 37.7° | 54.6° |
| H9 | O9 | C7 | C3 | 1.7° | 180.0° |
| O11 | C10 | O12 | C2 | 179.1° | 179.9° |
| O11 | C10 | O12 | H12 | 179.9° | 0.1° |
| O11 | C10 | C2 | C1 | 66.8° | 173.7° |
| O11 | C10 | C2 | C3 | 113.3° | 6.8° |
| O12 | C10 | C2 | C1 | 112.3° | 6.2° |
| O12 | C10 | C2 | C3 | 67.7° | 173.3° |
| C2 | C10 | O12 | H12 | 0.9° | 180.0° |
| C10 | C2 | C3 | C7 | 1.0° | 0.2° |
| C10 | C2 | C1 | C3 | 179.9° | 179.5° |
| C10 | C2 | C1 | C6 | 176.1° | 180.0° |
| C10 | C2 | C1 | H1 | 4.0° | 0.3° |
| C10 | C2 | C3 | C4 | 178.9° | 180.0° |
| C7 | C3 | C2 | C1 | 179.1° | 179.7° |
| C7 | C3 | C2 | C4 | 179.8° | 179.8° |
| C7 | C3 | C4 | C5 | 170.4° | 180.0° |
| C7 | C3 | C4 | H4 | 9.6° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.0° | 0.5° |
| C2 | C1 | C6 | C5 | 0.6° | 0.3° |
| C2 | C1 | C6 | H6 | 179.4° | 179.7° |
| C6 | C1 | C2 | C3 | 4.0° | 0.5° |
| C1 | C6 | C5 | C4 | 8.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 172.0° | 179.9° |
| H1 | C1 | C2 | C3 | 176.0° | 179.8° |
| H1 | C1 | C6 | C5 | 179.4° | 179.9° |
| H1 | C1 | C6 | H6 | 0.6° | 0.0° |
| C2 | C3 | C4 | C5 | 9.7° | 0.2° |
| C2 | C3 | C4 | H4 | 170.3° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 13.2° | 0.1° |
| C3 | C4 | C5 | H5 | 166.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 171.9° | 180.0° |
| H4 | C4 | C5 | C6 | 166.8° | 180.0° |
| H4 | C4 | C5 | H5 | 13.2° | 0.1° |
| H5 | C5 | C6 | H6 | 8.1° | 0.1° |
