VAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.47Å | 1.44Å | |
| C | OA | sing | 1.35Å | 1.35Å | |
| C | OB | doub | 1.22Å | 1.20Å | |
| C' | C7 | sing | 1.47Å | 1.58Å | |
| C' | OA' | sing | 1.35Å | 1.23Å | |
| C' | OB' | doub | 1.22Å | 1.09Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.50Å | |
| C2 | C3 | sing | 1.39Å | 1.46Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.38Å | 1.33Å | Aromatic |
| O3 | C7 | sing | 1.36Å | 1.49Å | |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.26Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.25Å | |
| C8 | C9 | sing | 1.47Å | 1.52Å | |
| C9 | C10 | doub | 1.40Å | 1.54Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.49Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.54Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| OA' | HOA' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | OA | 118.7° | 120.0° |
| C1 | C | OB | 117.2° | 120.0° |
| C | C1 | C2 | 119.4° | 120.2° |
| C | C1 | C6 | 122.3° | 120.2° |
| OA | C | OB | 124.1° | 120.0° |
| C | OA | HOA | 109.5° | 117.0° |
| C7 | C' | OA' | 113.8° | 120.0° |
| C7 | C' | OB' | 120.2° | 120.0° |
| C' | C7 | O3 | 116.0° | 120.0° |
| C' | C7 | C8 | 125.5° | 120.0° |
| OA' | C' | OB' | 125.7° | 120.0° |
| C' | OA' | HOA' | 109.5° | 117.0° |
| C2 | C1 | C6 | 118.3° | 119.6° |
| C1 | C2 | O2 | 123.2° | 120.1° |
| C1 | C2 | C3 | 121.0° | 119.7° |
| C1 | C6 | C5 | 119.5° | 120.0° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| O2 | C2 | C3 | 115.7° | 120.2° |
| C2 | O2 | HO2 | 109.5° | 114.1° |
| C2 | C3 | O3 | 109.5° | 120.0° |
| C2 | C3 | C4 | 116.4° | 120.0° |
| O3 | C3 | C4 | 134.0° | 120.0° |
| C3 | O3 | C7 | 116.7° | 118.0° |
| C3 | C4 | C5 | 121.3° | 120.3° |
| C3 | C4 | H4 | 119.3° | 119.8° |
| O3 | C7 | C8 | 118.6° | 120.0° |
| C4 | C5 | C6 | 123.1° | 120.4° |
| C5 | C4 | H4 | 119.4° | 119.8° |
| C4 | C5 | H5 | 118.4° | 119.8° |
| C6 | C5 | H5 | 118.5° | 119.8° |
| C5 | C6 | H6 | 120.3° | 119.9° |
| C7 | C8 | C9 | 133.1° | 120.0° |
| C7 | C8 | H8 | 113.5° | 120.0° |
| C8 | C9 | C10 | 125.8° | 120.1° |
| C8 | C9 | C14 | 118.1° | 120.2° |
| C9 | C8 | H8 | 113.5° | 120.0° |
| C10 | C9 | C14 | 116.0° | 119.7° |
| C9 | C10 | C11 | 124.8° | 119.8° |
| C9 | C10 | H10 | 117.6° | 120.1° |
| C9 | C14 | C13 | 120.2° | 119.8° |
| C9 | C14 | H14 | 119.9° | 120.1° |
| C10 | C11 | C12 | 118.6° | 120.2° |
| C11 | C10 | H10 | 117.6° | 120.1° |
| C10 | C11 | H11 | 120.7° | 119.9° |
| C11 | C12 | C13 | 125.3° | 120.4° |
| C12 | C11 | H11 | 120.7° | 119.9° |
| C11 | C12 | H12 | 117.3° | 119.8° |
| C12 | C13 | C14 | 115.0° | 120.2° |
| C13 | C12 | H12 | 117.3° | 119.9° |
| C12 | C13 | H13 | 122.5° | 119.9° |
| C14 | C13 | H13 | 122.5° | 119.9° |
| C13 | C14 | H14 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | OA | OB | 179.4° | 179.7° |
| C | C1 | C2 | C6 | 179.7° | 179.8° |
| C | C1 | C2 | O2 | 0.8° | 0.1° |
| C | C1 | C2 | C3 | 180.0° | 180.0° |
| C | C1 | C6 | C5 | 175.7° | 179.7° |
| C | C1 | C6 | H6 | 4.3° | 0.0° |
| C1 | C | OA | HOA | 179.4° | 180.0° |
| OA | C | C1 | C2 | 2.4° | 180.0° |
| OA | C | C1 | C6 | 177.9° | 0.2° |
| OB | C | C1 | C2 | 178.2° | 0.3° |
| OB | C | C1 | C6 | 1.5° | 179.4° |
| OB | C | OA | HOA | 0.0° | 0.3° |
| C7 | C' | OA' | OB' | 173.1° | 179.9° |
| C' | C7 | O3 | C3 | 45.7° | 68.0° |
| C' | C7 | O3 | C8 | 180.0° | 180.0° |
| C' | C7 | C8 | C9 | 1.0° | 12.3° |
| C' | C7 | C8 | H8 | 179.0° | 167.6° |
| C7 | C' | OA' | HOA' | 173.0° | 175.0° |
| OA' | C' | C7 | O3 | 129.8° | 173.4° |
| OA' | C' | C7 | C8 | 50.2° | 6.6° |
| OB' | C' | C7 | O3 | 43.7° | 6.7° |
| OB' | C' | C7 | C8 | 136.4° | 173.4° |
| OB' | C' | OA' | HOA' | 0.0° | 5.1° |
| C1 | C2 | O2 | C3 | 179.3° | 179.9° |
| C1 | C2 | C3 | O3 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C2 | C1 | C6 | C5 | 4.6° | 0.5° |
| C1 | C2 | O2 | HO2 | 180.0° | 90.0° |
| C2 | C1 | C6 | H6 | 175.4° | 179.8° |
| C6 | C1 | C2 | O2 | 178.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C1 | C6 | C5 | C4 | 7.4° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 172.6° | 179.7° |
| O2 | C2 | C3 | O3 | 0.9° | 0.1° |
| O2 | C2 | C3 | C4 | 179.6° | 179.9° |
| C2 | C3 | O3 | C4 | 178.5° | 180.0° |
| C2 | C3 | O3 | C7 | 151.4° | 177.8° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C3 | C2 | O2 | HO2 | 0.7° | 89.9° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| O3 | C3 | C4 | C5 | 177.0° | 180.0° |
| C3 | O3 | C7 | C8 | 134.3° | 112.0° |
| O3 | C3 | C4 | H4 | 3.0° | 0.0° |
| C4 | C3 | O3 | C7 | 30.2° | 2.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 6.0° | 0.3° |
| C3 | C4 | C5 | H5 | 174.0° | 180.0° |
| O3 | C7 | C8 | C9 | 179.0° | 167.7° |
| O3 | C7 | C8 | H8 | 1.0° | 12.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 172.6° | 179.8° |
| C6 | C5 | C4 | H4 | 174.0° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 28.9° | 136.0° |
| C7 | C8 | C9 | C14 | 151.0° | 44.3° |
| C8 | C9 | C10 | C14 | 179.9° | 179.7° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C14 | C13 | 179.5° | 179.7° |
| C8 | C9 | C10 | H10 | 0.8° | 0.0° |
| C8 | C9 | C14 | H14 | 0.5° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 2.5° | 0.1° |
| C10 | C9 | C14 | C13 | 0.6° | 0.5° |
| C10 | C9 | C8 | H8 | 151.1° | 44.0° |
| C9 | C10 | C11 | H11 | 177.5° | 180.0° |
| C10 | C9 | C14 | H14 | 179.4° | 179.7° |
| C14 | C9 | C10 | C11 | 0.7° | 0.2° |
| C9 | C14 | C13 | C12 | 0.1° | 0.5° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C9 | C8 | H8 | 29.0° | 135.8° |
| C14 | C9 | C10 | H10 | 179.3° | 179.7° |
| C9 | C14 | C13 | H13 | 179.9° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 3.1° | 0.1° |
| C10 | C11 | C12 | H12 | 176.9° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.8° | 0.2° |
| C12 | C11 | C10 | H10 | 177.5° | 180.0° |
| C11 | C12 | C13 | H13 | 178.2° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 176.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| C14 | C13 | C12 | H12 | 178.2° | 179.8° |
| H4 | C4 | C5 | H5 | 6.0° | 0.0° |
| H5 | C5 | C6 | H6 | 7.4° | 0.0° |
| H10 | C10 | C11 | H11 | 2.5° | 0.1° |
| H11 | C11 | C12 | H12 | 3.1° | 0.0° |
| H12 | C12 | C13 | H13 | 1.8° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
