A29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O1 | doub | 1.21Å | 1.24Å | |
| C8 | O2 | sing | 1.35Å | 1.28Å | |
| C8 | C7 | sing | 1.49Å | 1.55Å | |
| C7 | C1 | sing | 1.47Å | 1.53Å | |
| C7 | O7 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C2 | HA | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | O2 | 121.3° | 120.0° |
| O1 | C8 | C7 | 119.5° | 120.0° |
| O2 | C8 | C7 | 119.1° | 120.0° |
| C8 | O2 | H2 | 109.5° | 117.0° |
| C8 | C7 | C1 | 126.1° | 120.0° |
| C8 | C7 | O7 | 117.2° | 120.0° |
| C1 | C7 | O7 | 116.7° | 120.0° |
| C7 | C1 | C2 | 118.0° | 120.1° |
| C7 | C1 | C6 | 125.5° | 120.2° |
| C2 | C1 | C6 | 116.4° | 119.7° |
| C1 | C2 | C3 | 122.8° | 119.8° |
| C1 | C2 | HA | 118.6° | 120.1° |
| C1 | C6 | C5 | 121.3° | 119.9° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | O3 | 119.4° | 120.0° |
| C3 | C2 | HA | 118.6° | 120.1° |
| C4 | C3 | O3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 117.9° | 120.3° |
| C3 | C4 | H4 | 121.0° | 119.8° |
| C3 | O3 | H3 | 109.5° | 114.1° |
| C4 | C5 | C6 | 120.8° | 120.3° |
| C5 | C4 | H4 | 121.1° | 119.8° |
| C4 | C5 | H5 | 119.6° | 119.9° |
| C5 | C6 | H6 | 119.3° | 120.1° |
| C6 | C5 | H5 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | O2 | C7 | 176.2° | 179.8° |
| O1 | C8 | C7 | C1 | 1.9° | 5.5° |
| O1 | C8 | C7 | O7 | 179.0° | 174.6° |
| O1 | C8 | O2 | H2 | 0.0° | 0.0° |
| O2 | C8 | C7 | C1 | 174.3° | 174.4° |
| O2 | C8 | C7 | O7 | 2.7° | 5.5° |
| C8 | C7 | C1 | O7 | 177.0° | 179.9° |
| C8 | C7 | C1 | C2 | 172.0° | 173.8° |
| C8 | C7 | C1 | C6 | 4.0° | 6.1° |
| C7 | C8 | O2 | H2 | 176.2° | 179.8° |
| C7 | C1 | C2 | C6 | 176.4° | 179.8° |
| C7 | C1 | C2 | C3 | 177.2° | 180.0° |
| C7 | C1 | C6 | C5 | 177.0° | 179.7° |
| C7 | C1 | C2 | HA | 2.8° | 0.0° |
| C7 | C1 | C6 | H6 | 3.0° | 0.1° |
| O7 | C7 | C1 | C2 | 5.1° | 6.2° |
| O7 | C7 | C1 | C6 | 178.9° | 174.0° |
| C1 | C2 | C3 | HA | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | O3 | 179.2° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.5° |
| C2 | C1 | C6 | H6 | 179.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | HA | 179.2° | 179.8° |
| C1 | C6 | C5 | H5 | 179.6° | 179.8° |
| C2 | C3 | C4 | O3 | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C2 | C3 | O3 | H3 | 51.2° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C2 | HA | 179.9° | 180.0° |
| C4 | C3 | O3 | H3 | 128.1° | 90.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| O3 | C3 | C4 | C5 | 179.7° | 180.0° |
| O3 | C3 | C2 | HA | 0.8° | 0.0° |
| O3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C6 | C5 | C4 | H4 | 179.7° | 179.8° |
| H6 | C6 | C5 | H5 | 0.4° | 0.1° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
