B85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.48Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| P8 | C7 | sing | 1.82Å | 1.84Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O9 | P8 | doub | 1.48Å | 1.59Å | |
| O11 | P8 | sing | 1.61Å | 1.49Å | |
| P8 | O10 | sing | 1.61Å | 1.61Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.4° | 120.0° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | C5 | 121.3° | 120.0° |
| C1 | C6 | C7 | 114.6° | 120.0° |
| C2 | C1 | H1 | 120.3° | 119.9° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C4 | C3 | H3 | 119.6° | 120.1° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.0° | 120.0° |
| C4 | C5 | H5 | 120.5° | 120.0° |
| C6 | C5 | H5 | 120.5° | 120.0° |
| C5 | C6 | C7 | 123.9° | 120.0° |
| C6 | C7 | P8 | 118.7° | 109.4° |
| C6 | C7 | H7 | 106.5° | 109.5° |
| C6 | C7 | H7A | 106.5° | 109.4° |
| P8 | C7 | H7 | 106.5° | 109.5° |
| P8 | C7 | H7A | 106.5° | 109.5° |
| C7 | P8 | O9 | 112.4° | 109.5° |
| C7 | P8 | O11 | 106.8° | 109.5° |
| C7 | P8 | O10 | 110.4° | 109.4° |
| H7 | C7 | H7A | 112.3° | 109.5° |
| O9 | P8 | O11 | 109.3° | 109.5° |
| O9 | P8 | O10 | 111.0° | 109.4° |
| O11 | P8 | O10 | 106.6° | 109.5° |
| P8 | O11 | HO11 | 109.5° | 114.0° |
| P8 | O10 | HO10 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.5° | 0.3° |
| C6 | C1 | C2 | H2 | 178.5° | 179.7° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C1 | C6 | C5 | C7 | 175.9° | 179.5° |
| C1 | C6 | C5 | H5 | 179.6° | 179.7° |
| C1 | C6 | C7 | P8 | 176.6° | 90.6° |
| C1 | C6 | C7 | H7 | 63.4° | 29.5° |
| C1 | C6 | C7 | H7A | 56.6° | 149.5° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.6° |
| C2 | C1 | C6 | C7 | 175.2° | 180.0° |
| H1 | C1 | C2 | C3 | 178.5° | 180.0° |
| H1 | C1 | C2 | H2 | 1.5° | 0.0° |
| H1 | C1 | C6 | C5 | 179.0° | 179.7° |
| H1 | C1 | C6 | C7 | 4.8° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| H2 | C2 | C3 | C4 | 178.7° | 179.9° |
| H2 | C2 | C3 | H3 | 1.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.3° | 180.0° |
| H3 | C3 | C4 | H4 | 0.7° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 175.5° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 179.8° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| C5 | C6 | C7 | P8 | 7.3° | 89.9° |
| C5 | C6 | C7 | H7 | 112.8° | 150.0° |
| C5 | C6 | C7 | H7A | 127.2° | 30.0° |
| H5 | C5 | C6 | C7 | 4.5° | 0.2° |
| C6 | C7 | P8 | H7 | 120.0° | 120.0° |
| C6 | C7 | P8 | H7A | 120.0° | 119.9° |
| C6 | C7 | H7 | H7A | 116.2° | 120.0° |
| C6 | C7 | P8 | O9 | 61.9° | 55.1° |
| C6 | C7 | P8 | O11 | 58.0° | 65.0° |
| C6 | C7 | P8 | O10 | 173.5° | 175.0° |
| P8 | C7 | H7 | H7A | 116.2° | 120.0° |
| C7 | P8 | O9 | O11 | 118.5° | 120.1° |
| C7 | P8 | O9 | O10 | 124.2° | 119.9° |
| C7 | P8 | O11 | O10 | 118.1° | 120.0° |
| C7 | P8 | O10 | HO10 | 125.4° | 180.0° |
| C7 | P8 | O11 | HO11 | 121.9° | 60.0° |
| H7 | C7 | P8 | O9 | 58.1° | 64.9° |
| H7 | C7 | P8 | O11 | 178.0° | 175.0° |
| H7 | C7 | P8 | O10 | 66.5° | 55.0° |
| H7A | C7 | P8 | O9 | 178.1° | 175.0° |
| H7A | C7 | P8 | O11 | 62.0° | 54.9° |
| H7A | C7 | P8 | O10 | 53.5° | 65.1° |
| O9 | P8 | O11 | O10 | 120.1° | 120.0° |
| O9 | P8 | O10 | HO10 | 0.0° | 60.0° |
| O9 | P8 | O11 | HO11 | 0.0° | 180.0° |
| O11 | P8 | O10 | HO10 | 118.9° | 60.0° |
| O10 | P8 | O11 | HO11 | 120.0° | 60.0° |
