HPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.46Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | O12 | sing | 1.36Å | 1.42Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O12 | P13 | sing | 1.61Å | 1.72Å | |
| P13 | O14 | sing | 1.61Å | 1.55Å | |
| P13 | O15 | sing | 1.61Å | 1.59Å | |
| P13 | O16 | doub | 1.48Å | 1.56Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 124.1° | 120.1° |
| C2 | C1 | H1 | 121.4° | 120.0° |
| C1 | C2 | C3 | 122.1° | 120.1° |
| C1 | C2 | H2 | 123.1° | 119.9° |
| C6 | C1 | H1 | 114.5° | 120.0° |
| C1 | C6 | C5 | 112.6° | 120.0° |
| C1 | C6 | H6 | 122.4° | 120.0° |
| C3 | C2 | H2 | 114.8° | 120.0° |
| C2 | C3 | C4 | 115.3° | 120.1° |
| C2 | C3 | H3 | 121.1° | 120.0° |
| C4 | C3 | H3 | 123.6° | 119.9° |
| C3 | C4 | C5 | 122.6° | 119.9° |
| C3 | C4 | H4 | 117.0° | 120.1° |
| C5 | C4 | H4 | 120.4° | 120.0° |
| C4 | C5 | C6 | 122.7° | 119.9° |
| C4 | C5 | O12 | 115.7° | 120.0° |
| C6 | C5 | O12 | 121.6° | 120.1° |
| C5 | C6 | H6 | 125.0° | 120.0° |
| C5 | O12 | P13 | 127.6° | 106.8° |
| O12 | P13 | O14 | 112.4° | 109.5° |
| O12 | P13 | O15 | 105.4° | 109.5° |
| O12 | P13 | O16 | 105.0° | 109.4° |
| O14 | P13 | O15 | 112.4° | 109.5° |
| O14 | P13 | O16 | 112.0° | 109.5° |
| P13 | O14 | H14 | 112.4° | 106.9° |
| O15 | P13 | O16 | 109.2° | 109.5° |
| P13 | O15 | H15 | 105.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 179.9° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.9° | 0.1° |
| C1 | C2 | C3 | H3 | 177.1° | 180.0° |
| C2 | C1 | C6 | C5 | 4.7° | 0.5° |
| C2 | C1 | C6 | H6 | 175.3° | 180.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.2° |
| C6 | C1 | C2 | H2 | 178.5° | 179.8° |
| C1 | C6 | C5 | C4 | 9.5° | 0.5° |
| C1 | C6 | C5 | H6 | 179.9° | 179.5° |
| C1 | C6 | C5 | O12 | 168.2° | 179.8° |
| H1 | C1 | C2 | C3 | 178.4° | 179.9° |
| H1 | C1 | C2 | H2 | 1.5° | 0.1° |
| H1 | C1 | C6 | C5 | 175.4° | 179.7° |
| H1 | C1 | C6 | H6 | 4.6° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.0° | 0.1° |
| C2 | C3 | C4 | H4 | 178.0° | 180.0° |
| H2 | C2 | C3 | C4 | 177.1° | 179.9° |
| H2 | C2 | C3 | H3 | 2.9° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 8.8° | 0.2° |
| C3 | C4 | C5 | O12 | 169.0° | 179.9° |
| H3 | C3 | C4 | C5 | 178.0° | 180.0° |
| H3 | C3 | C4 | H4 | 2.0° | 0.1° |
| C4 | C5 | C6 | O12 | 177.7° | 179.7° |
| C4 | C5 | C6 | H6 | 170.5° | 179.9° |
| C4 | C5 | O12 | P13 | 82.7° | 90.0° |
| H4 | C4 | C5 | C6 | 171.2° | 179.7° |
| H4 | C4 | C5 | O12 | 11.0° | 0.0° |
| C6 | C5 | O12 | P13 | 95.2° | 90.2° |
| O12 | C5 | C6 | H6 | 11.8° | 0.3° |
| C5 | O12 | P13 | O14 | 174.7° | 180.0° |
| C5 | O12 | P13 | O15 | 62.5° | 59.9° |
| C5 | O12 | P13 | O16 | 52.7° | 60.0° |
| O12 | P13 | O14 | O15 | 118.8° | 120.1° |
| O12 | P13 | O14 | O16 | 117.9° | 120.0° |
| O12 | P13 | O15 | O16 | 112.3° | 119.9° |
| O12 | P13 | O14 | H14 | 180.0° | 179.9° |
| O12 | P13 | O15 | H15 | 180.0° | 60.1° |
| O14 | P13 | O15 | O16 | 124.9° | 120.0° |
| O14 | P13 | O15 | H15 | 57.2° | 60.0° |
| O15 | P13 | O14 | H14 | 61.2° | 60.0° |
| O16 | P13 | O14 | H14 | 62.1° | 60.0° |
| O16 | P13 | O15 | H15 | 67.6° | 180.0° |
