RVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.33Å | 1.37Å | |
| OA' | C' | sing | 1.35Å | 1.21Å | |
| OB | C | doub | 1.22Å | 1.22Å | |
| OB' | C' | doub | 1.21Å | 1.21Å | |
| OA | C | sing | 1.35Å | 1.25Å | |
| O2 | C2 | sing | 1.36Å | 1.31Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.36Å | Aromatic |
| O3 | C7 | sing | 1.36Å | 1.33Å | |
| O3 | C3 | sing | 1.36Å | 1.34Å | |
| C' | C7 | sing | 1.47Å | 1.55Å | |
| C | C1 | sing | 1.47Å | 1.53Å | |
| C3 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H8A | sing | 1.08Å | 1.08Å | |
| OA' | HOA' | sing | 0.97Å | 0.95Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C5 | HAG | sing | 1.08Å | 1.08Å | |
| C4 | HAH | sing | 1.08Å | 1.08Å | |
| C6 | HAI | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | O3 | 119.8° | 120.0° |
| C8 | C7 | C' | 122.9° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C7 | C8 | H8A | 120.0° | 119.9° |
| OA' | C' | OB' | 122.5° | 120.0° |
| OA' | C' | C7 | 118.8° | 120.0° |
| C' | OA' | HOA' | 109.5° | 117.0° |
| OB | C | OA | 123.9° | 120.0° |
| OB | C | C1 | 116.7° | 120.0° |
| OB' | C' | C7 | 118.7° | 120.0° |
| OA | C | C1 | 118.6° | 120.0° |
| C | OA | HOA | 109.5° | 117.0° |
| O2 | C2 | C3 | 119.1° | 120.1° |
| O2 | C2 | C1 | 120.7° | 120.2° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C5 | C6 | 117.2° | 120.4° |
| C5 | C4 | C3 | 123.5° | 120.3° |
| C4 | C5 | HAG | 121.4° | 119.8° |
| C5 | C4 | HAH | 118.3° | 119.8° |
| C5 | C6 | C1 | 121.5° | 120.0° |
| C6 | C5 | HAG | 121.4° | 119.8° |
| C5 | C6 | HAI | 119.2° | 120.0° |
| C4 | C3 | O3 | 119.4° | 120.0° |
| C4 | C3 | C2 | 117.9° | 120.0° |
| C3 | C4 | HAH | 118.3° | 119.8° |
| C6 | C1 | C | 119.3° | 120.2° |
| C6 | C1 | C2 | 119.7° | 119.7° |
| C1 | C6 | HAI | 119.2° | 120.0° |
| C7 | O3 | C3 | 131.7° | 118.0° |
| O3 | C7 | C' | 117.3° | 120.0° |
| O3 | C3 | C2 | 122.3° | 120.0° |
| C | C1 | C2 | 121.0° | 120.2° |
| C3 | C2 | C1 | 120.1° | 119.7° |
| H8 | C8 | H8A | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C' | OA' | 166.9° | 0.0° |
| C8 | C7 | C' | OB' | 10.8° | 180.0° |
| C8 | C7 | O3 | C' | 178.2° | 180.0° |
| C8 | C7 | O3 | C3 | 6.1° | 113.7° |
| C7 | C8 | H8 | H8A | 180.0° | 179.8° |
| OA' | C' | OB' | C7 | 177.7° | 180.0° |
| OA' | C' | C7 | O3 | 11.2° | 180.0° |
| OB | C | OA | C1 | 169.1° | 180.0° |
| OB | C | C1 | C6 | 177.9° | 179.9° |
| OB | C | C1 | C2 | 1.1° | 0.0° |
| OB | C | OA | HOA | 0.0° | 0.0° |
| OB' | C' | C7 | O3 | 171.0° | 0.0° |
| OB' | C' | OA' | HOA' | 0.0° | 0.0° |
| OA | C | C1 | C6 | 8.1° | 0.1° |
| OA | C | C1 | C2 | 171.0° | 180.0° |
| O2 | C2 | C3 | C4 | 178.6° | 180.0° |
| O2 | C2 | C1 | C6 | 179.5° | 179.9° |
| O2 | C2 | C3 | O3 | 5.9° | 0.1° |
| O2 | C2 | C1 | C | 1.4° | 0.0° |
| O2 | C2 | C3 | C1 | 178.1° | 180.0° |
| C4 | C5 | C6 | HAG | 180.0° | 179.8° |
| C5 | C4 | C3 | HAH | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.7° | 0.1° |
| C5 | C4 | C3 | O3 | 177.5° | 179.9° |
| C5 | C4 | C3 | C2 | 4.6° | 0.0° |
| C4 | C5 | C6 | HAI | 178.3° | 179.9° |
| C6 | C5 | C4 | C3 | 3.8° | 0.1° |
| C5 | C6 | C1 | HAI | 180.0° | 179.9° |
| C5 | C6 | C1 | C | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.1° |
| C6 | C5 | C4 | HAH | 176.2° | 180.0° |
| C4 | C3 | O3 | C7 | 121.5° | 5.8° |
| C4 | C3 | O3 | C2 | 172.6° | 180.0° |
| C4 | C3 | C2 | C1 | 3.3° | 0.1° |
| C3 | C4 | C5 | HAG | 176.2° | 179.7° |
| C6 | C1 | C | C2 | 179.1° | 179.9° |
| C6 | C1 | C2 | C3 | 1.4° | 0.1° |
| C1 | C6 | C5 | HAG | 178.3° | 179.7° |
| C7 | O3 | C3 | C2 | 65.9° | 174.2° |
| O3 | C7 | C8 | H8 | 178.1° | 174.8° |
| O3 | C7 | C8 | H8A | 1.9° | 5.4° |
| C3 | O3 | C7 | C' | 172.1° | 66.3° |
| O3 | C3 | C2 | C1 | 176.0° | 179.9° |
| O3 | C3 | C4 | HAH | 2.5° | 0.0° |
| C' | C7 | C8 | H8 | 0.0° | 5.2° |
| C' | C7 | C8 | H8A | 180.0° | 174.6° |
| C7 | C' | OA' | HOA' | 177.7° | 180.0° |
| C | C1 | C2 | C3 | 179.5° | 180.0° |
| C1 | C | OA | HOA | 169.1° | 180.0° |
| C | C1 | C6 | HAI | 0.3° | 0.2° |
| C3 | C2 | O2 | HO2 | 179.9° | 90.0° |
| C2 | C3 | C4 | HAH | 175.4° | 180.0° |
| C1 | C2 | O2 | HO2 | 1.8° | 90.0° |
| C2 | C1 | C6 | HAI | 179.3° | 179.9° |
| HAG | C5 | C4 | HAH | 3.8° | 0.3° |
| HAG | C5 | C6 | HAI | 1.7° | 0.2° |
