VVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.32Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.29Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.30Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.31Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.29Å | |
| O | C6 | sing | 1.43Å | 1.36Å | |
| O1 | C8 | doub | 1.21Å | 1.20Å | |
| C6 | C7 | sing | 1.53Å | 1.45Å | |
| C8 | O2 | sing | 1.34Å | 1.14Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 119.4° | 120.1° |
| C | C1 | C2 | 119.1° | 120.1° |
| C | C1 | H3 | 120.4° | 120.0° |
| C1 | C | H10 | 120.3° | 119.9° |
| C | C5 | C4 | 121.7° | 120.1° |
| C | C5 | H4 | 119.1° | 120.0° |
| C5 | C | H10 | 120.3° | 119.9° |
| C1 | C2 | C3 | 120.9° | 119.9° |
| C2 | C1 | H3 | 120.4° | 120.0° |
| C1 | C2 | H8 | 119.5° | 120.0° |
| C5 | C4 | C3 | 118.3° | 120.0° |
| C4 | C5 | H4 | 119.1° | 120.0° |
| C5 | C4 | H7 | 120.9° | 120.0° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C2 | C3 | O | 116.5° | 120.1° |
| C3 | C2 | H8 | 119.6° | 120.0° |
| C4 | C3 | O | 123.0° | 120.0° |
| C3 | C4 | H7 | 120.8° | 120.1° |
| C3 | O | C6 | 118.6° | 117.0° |
| O | C6 | C7 | 108.5° | 109.4° |
| O | C6 | H5 | 109.7° | 109.4° |
| O | C6 | H6 | 109.7° | 109.5° |
| O1 | C8 | O2 | 127.9° | 120.1° |
| O1 | C8 | C7 | 118.0° | 120.0° |
| C6 | C7 | C8 | 104.7° | 109.4° |
| C6 | C7 | H1 | 110.7° | 109.5° |
| C6 | C7 | H2 | 110.6° | 109.5° |
| C7 | C6 | H5 | 109.7° | 109.5° |
| C7 | C6 | H6 | 109.7° | 109.5° |
| O2 | C8 | C7 | 114.0° | 120.0° |
| C8 | O2 | H9 | 109.5° | 117.0° |
| C8 | C7 | H1 | 110.7° | 109.5° |
| C8 | C7 | H2 | 110.7° | 109.4° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H10 | 180.0° | 180.0° |
| C | C1 | C2 | H3 | 180.0° | 179.7° |
| C1 | C | C5 | C4 | 0.4° | 0.0° |
| C | C1 | C2 | C3 | 0.6° | 0.3° |
| C1 | C | C5 | H4 | 179.6° | 179.7° |
| C | C1 | C2 | H8 | 179.4° | 179.8° |
| C5 | C | C1 | C2 | 0.1° | 0.0° |
| C | C5 | C4 | H4 | 180.0° | 179.7° |
| C | C5 | C4 | C3 | 1.2° | 0.3° |
| C5 | C | C1 | H3 | 179.9° | 179.7° |
| C | C5 | C4 | H7 | 178.8° | 179.7° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.5° | 0.6° |
| C1 | C2 | C3 | O | 175.7° | 180.0° |
| C2 | C1 | C | H10 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 1.7° | 0.6° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | O | 175.3° | 180.0° |
| C4 | C5 | C | H10 | 179.6° | 180.0° |
| C2 | C3 | C4 | O | 177.0° | 179.4° |
| C2 | C3 | O | C6 | 165.0° | 0.6° |
| C3 | C2 | C1 | H3 | 179.4° | 180.0° |
| C2 | C3 | C4 | H7 | 178.3° | 179.4° |
| C4 | C3 | O | C6 | 17.9° | 180.0° |
| C3 | C4 | C5 | H4 | 178.8° | 180.0° |
| C4 | C3 | C2 | H8 | 178.6° | 179.5° |
| C3 | O | C6 | C7 | 179.1° | 180.0° |
| C3 | O | C6 | H5 | 61.0° | 60.0° |
| C3 | O | C6 | H6 | 59.3° | 60.0° |
| O | C3 | C4 | H7 | 4.7° | 0.0° |
| O | C3 | C2 | H8 | 4.2° | 0.1° |
| O | C6 | C7 | H5 | 119.8° | 119.9° |
| O | C6 | C7 | H6 | 119.9° | 120.0° |
| O | C6 | C7 | C8 | 73.9° | 180.0° |
| O | C6 | C7 | H1 | 166.8° | 60.1° |
| O | C6 | C7 | H2 | 45.3° | 60.0° |
| O | C6 | H5 | H6 | 120.4° | 120.0° |
| O1 | C8 | C7 | C6 | 54.3° | 0.0° |
| O1 | C8 | O2 | C7 | 177.7° | 180.0° |
| O1 | C8 | C7 | H1 | 64.9° | 120.0° |
| O1 | C8 | C7 | H2 | 173.6° | 120.0° |
| O1 | C8 | O2 | H9 | 0.0° | 0.0° |
| C6 | C7 | C8 | O2 | 123.6° | 180.0° |
| C6 | C7 | C8 | H1 | 119.2° | 120.0° |
| C6 | C7 | C8 | H2 | 119.2° | 120.0° |
| C6 | C7 | H1 | H2 | 122.2° | 120.1° |
| C7 | C6 | H5 | H6 | 120.4° | 120.1° |
| O2 | C8 | C7 | H1 | 117.2° | 60.0° |
| O2 | C8 | C7 | H2 | 4.4° | 60.0° |
| C8 | C7 | H1 | H2 | 122.2° | 120.0° |
| C8 | C7 | C6 | H5 | 45.9° | 60.0° |
| C8 | C7 | C6 | H6 | 166.2° | 60.0° |
| C7 | C8 | O2 | H9 | 177.6° | 180.0° |
| H1 | C7 | C6 | H5 | 73.3° | 180.0° |
| H1 | C7 | C6 | H6 | 47.0° | 59.9° |
| H2 | C7 | C6 | H5 | 165.2° | 59.9° |
| H2 | C7 | C6 | H6 | 74.5° | 180.0° |
| H3 | C1 | C2 | H8 | 0.6° | 0.0° |
| H3 | C1 | C | H10 | 0.2° | 0.2° |
| H4 | C5 | C4 | H7 | 1.2° | 0.0° |
| H4 | C5 | C | H10 | 0.4° | 0.2° |
