2A7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C6 | sing | 1.36Å | 1.43Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.43Å | |
| C3 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O8 | sing | 1.36Å | 1.43Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | HA | sing | 1.08Å | 1.08Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O3 | C6 | 120.0° | 117.0° |
| O3 | C7 | H71C | 109.5° | 109.5° |
| O3 | C7 | H72C | 109.5° | 109.5° |
| O3 | C7 | H73C | 109.5° | 109.5° |
| O3 | C6 | C5 | 120.0° | 120.0° |
| O3 | C6 | C4 | 120.0° | 119.9° |
| C5 | C6 | C4 | 120.0° | 120.0° |
| C6 | C5 | C3 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C6 | C4 | C2 | 120.0° | 120.0° |
| C6 | C4 | H4 | 120.0° | 120.0° |
| C5 | C3 | O1 | 120.0° | 120.0° |
| C5 | C3 | C1 | 119.9° | 120.0° |
| C3 | C5 | H5 | 120.0° | 119.9° |
| O1 | C3 | C1 | 120.1° | 120.0° |
| C3 | O1 | H1 | 109.5° | 114.0° |
| C3 | C1 | C2 | 120.1° | 120.0° |
| C3 | C1 | HA | 120.0° | 120.0° |
| C1 | C2 | C4 | 120.0° | 120.0° |
| C1 | C2 | O8 | 120.0° | 120.0° |
| C2 | C1 | HA | 120.0° | 120.1° |
| C4 | C2 | O8 | 120.0° | 120.0° |
| C2 | C4 | H4 | 120.0° | 120.0° |
| C2 | O8 | H8 | 109.5° | 114.0° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H71C | C7 | H73C | 109.5° | 109.4° |
| H72C | C7 | H73C | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O3 | C6 | C5 | 68.4° | 180.0° |
| C7 | O3 | C6 | C4 | 111.6° | 0.3° |
| O3 | C7 | H71C | H72C | 120.0° | 120.1° |
| O3 | C7 | H71C | H73C | 120.0° | 120.0° |
| O3 | C7 | H72C | H73C | 120.0° | 120.0° |
| O3 | C6 | C5 | C4 | 180.0° | 179.7° |
| O3 | C6 | C5 | C3 | 180.0° | 179.9° |
| O3 | C6 | C4 | C2 | 180.0° | 179.8° |
| C6 | O3 | C7 | H71C | 180.0° | 180.0° |
| C6 | O3 | C7 | H72C | 60.0° | 60.0° |
| C6 | O3 | C7 | H73C | 60.0° | 60.1° |
| O3 | C6 | C5 | H5 | 0.0° | 0.0° |
| O3 | C6 | C4 | H4 | 0.0° | 0.0° |
| C6 | C5 | C3 | H5 | 180.0° | 180.0° |
| C6 | C5 | C3 | O1 | 180.0° | 179.9° |
| C6 | C5 | C3 | C1 | 0.0° | 0.0° |
| C5 | C6 | C4 | C2 | 0.0° | 0.5° |
| C5 | C6 | C4 | H4 | 179.9° | 179.7° |
| C4 | C6 | C5 | C3 | 0.0° | 0.2° |
| C6 | C4 | C2 | C1 | 0.0° | 0.5° |
| C6 | C4 | C2 | H4 | 180.0° | 179.8° |
| C6 | C4 | C2 | O8 | 180.0° | 179.8° |
| C4 | C6 | C5 | H5 | 180.0° | 179.7° |
| C5 | C3 | O1 | C1 | 180.0° | 179.9° |
| C5 | C3 | C1 | C2 | 0.0° | 0.0° |
| C5 | C3 | O1 | H1 | 180.0° | 90.1° |
| C5 | C3 | C1 | HA | 180.0° | 180.0° |
| O1 | C3 | C1 | C2 | 180.0° | 179.9° |
| O1 | C3 | C5 | H5 | 0.0° | 0.1° |
| O1 | C3 | C1 | HA | 0.0° | 0.0° |
| C3 | C1 | C2 | HA | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 0.0° | 0.2° |
| C3 | C1 | C2 | O8 | 180.0° | 180.0° |
| C1 | C3 | C5 | H5 | 180.0° | 180.0° |
| C1 | C3 | O1 | H1 | 0.1° | 90.0° |
| C1 | C2 | C4 | O8 | 180.0° | 179.8° |
| C1 | C2 | C4 | H4 | 179.9° | 179.7° |
| C1 | C2 | O8 | H8 | 180.0° | 89.9° |
| C4 | C2 | C1 | HA | 180.0° | 179.8° |
| C4 | C2 | O8 | H8 | 0.0° | 89.8° |
| O8 | C2 | C4 | H4 | 0.0° | 0.1° |
| O8 | C2 | C1 | HA | 0.0° | 0.0° |
| H71C | C7 | H72C | H73C | 120.0° | 119.9° |
