VAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.30Å | |
| C | O1 | sing | 1.35Å | 1.22Å | |
| C | C1 | sing | 1.48Å | 1.49Å | |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.49Å | |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C13 | O3 | sing | 1.35Å | 1.31Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | O1 | 123.4° | 120.0° |
| O | C | C1 | 114.8° | 120.0° |
| O1 | C | C1 | 121.8° | 120.0° |
| C | O1 | H9 | 109.5° | 117.0° |
| C | C1 | C6 | 120.9° | 120.0° |
| C | C1 | C2 | 120.6° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C6 | C1 | C2 | 118.5° | 120.0° |
| C1 | C6 | H7 | 119.7° | 120.0° |
| C6 | C5 | C4 | 121.3° | 120.0° |
| C6 | C5 | H6 | 119.4° | 120.0° |
| C5 | C6 | H7 | 119.7° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.0° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C5 | C4 | C3 | 117.6° | 120.1° |
| C5 | C4 | C7 | 121.2° | 119.9° |
| C4 | C5 | H6 | 119.4° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | H2 | 119.3° | 120.0° |
| C3 | C4 | C7 | 121.2° | 120.0° |
| C4 | C3 | H2 | 119.3° | 120.0° |
| C4 | C7 | C8 | 120.9° | 120.1° |
| C4 | C7 | C12 | 120.7° | 120.1° |
| C7 | C8 | C9 | 120.8° | 120.2° |
| C8 | C7 | C12 | 118.4° | 119.9° |
| C7 | C8 | H8 | 119.6° | 119.9° |
| C8 | C9 | C10 | 120.2° | 120.3° |
| C8 | C9 | H3 | 119.9° | 119.9° |
| C9 | C8 | H8 | 119.6° | 119.8° |
| C7 | C12 | C11 | 121.1° | 119.7° |
| C7 | C12 | H5 | 119.4° | 120.1° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C10 | C9 | H3 | 119.9° | 119.8° |
| C9 | C10 | H4 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.3° | 119.8° |
| C12 | C11 | C13 | 120.4° | 120.1° |
| C11 | C12 | H5 | 119.4° | 120.1° |
| C10 | C11 | C13 | 120.3° | 120.1° |
| C11 | C10 | H4 | 119.9° | 119.9° |
| C11 | C13 | O2 | 121.3° | 120.0° |
| C11 | C13 | O3 | 115.3° | 120.0° |
| O2 | C13 | O3 | 123.4° | 120.0° |
| C13 | O3 | H10 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | O1 | C1 | 179.7° | 180.0° |
| O | C | C1 | C6 | 23.5° | 179.7° |
| O | C | C1 | C2 | 157.5° | 0.0° |
| O | C | O1 | H9 | 0.0° | 0.0° |
| O1 | C | C1 | C6 | 156.3° | 0.3° |
| O1 | C | C1 | C2 | 22.7° | 180.0° |
| C | C1 | C6 | C2 | 179.0° | 179.7° |
| C | C1 | C6 | C5 | 178.6° | 179.7° |
| C | C1 | C2 | C3 | 178.7° | 180.0° |
| C | C1 | C2 | H1 | 1.3° | 0.0° |
| C | C1 | C6 | H7 | 1.4° | 0.3° |
| C1 | C | O1 | H9 | 179.7° | 180.0° |
| C1 | C6 | C5 | H7 | 180.0° | 179.5° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C6 | C1 | C2 | H1 | 179.7° | 179.7° |
| C1 | C6 | C5 | H6 | 179.9° | 179.7° |
| C5 | C6 | C1 | C2 | 0.4° | 0.6° |
| C6 | C5 | C4 | H6 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C5 | C4 | C7 | 179.0° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | H7 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | C7 | 179.2° | 180.0° |
| C5 | C4 | C7 | C8 | 24.3° | 179.7° |
| C5 | C4 | C7 | C12 | 155.2° | 0.0° |
| C5 | C4 | C3 | H2 | 179.7° | 180.0° |
| C4 | C5 | C6 | H7 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 178.9° | 180.0° |
| C3 | C4 | C7 | C8 | 156.5° | 0.3° |
| C3 | C4 | C7 | C12 | 24.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H6 | 179.8° | 180.0° |
| C4 | C7 | C8 | C12 | 179.5° | 179.7° |
| C4 | C7 | C8 | C9 | 179.5° | 180.0° |
| C4 | C7 | C12 | C11 | 179.1° | 180.0° |
| C7 | C4 | C3 | H2 | 1.0° | 0.0° |
| C4 | C7 | C12 | H5 | 0.9° | 0.1° |
| C7 | C4 | C5 | H6 | 1.0° | 0.0° |
| C4 | C7 | C8 | H8 | 0.5° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C12 | C11 | 0.4° | 0.3° |
| C7 | C8 | C9 | H3 | 179.7° | 179.7° |
| C8 | C7 | C12 | H5 | 179.6° | 179.7° |
| C9 | C8 | C7 | C12 | 0.1° | 0.3° |
| C8 | C9 | C10 | H3 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C8 | C9 | C10 | H4 | 180.0° | 179.8° |
| C7 | C12 | C11 | H5 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.6° | 0.1° |
| C7 | C12 | C11 | C13 | 178.0° | 179.7° |
| C12 | C7 | C8 | H8 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.2° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C13 | 178.2° | 180.0° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C12 | C11 | C10 | C13 | 178.7° | 179.8° |
| C12 | C11 | C13 | O2 | 161.0° | 0.2° |
| C12 | C11 | C13 | O3 | 19.0° | 179.8° |
| C12 | C11 | C10 | H4 | 179.5° | 179.8° |
| C10 | C11 | C13 | O2 | 17.6° | 180.0° |
| C10 | C11 | C13 | O3 | 162.3° | 0.0° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | H5 | 179.3° | 180.0° |
| C11 | C13 | O2 | O3 | 180.0° | 180.0° |
| C13 | C11 | C10 | H4 | 1.8° | 0.0° |
| C13 | C11 | C12 | H5 | 2.0° | 0.2° |
| C11 | C13 | O3 | H10 | 180.0° | 180.0° |
| O2 | C13 | O3 | H10 | 0.0° | 0.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H3 | C9 | C10 | H4 | 0.0° | 0.0° |
| H3 | C9 | C8 | H8 | 0.3° | 0.2° |
| H6 | C5 | C6 | H7 | 0.1° | 0.2° |
