4A3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C8 | sing | 1.47Å | 1.51Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | O10 | doub | 1.22Å | 1.25Å | |
| C8 | O11 | sing | 1.35Å | 1.25Å | |
| O9 | C7 | sing | 1.36Å | 1.36Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.36Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.3° | 120.2° |
| C2 | C3 | H3 | 119.9° | 119.9° |
| C3 | C2 | C7 | 119.5° | 120.1° |
| C3 | C2 | N1 | 119.4° | 119.9° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C8 | C5 | C4 | 121.4° | 120.0° |
| C8 | C5 | C6 | 119.1° | 120.1° |
| C5 | C8 | O10 | 118.5° | 120.0° |
| C5 | C8 | O11 | 120.5° | 120.0° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.5° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| O10 | C8 | O11 | 121.0° | 120.0° |
| C8 | O11 | HO11 | 109.5° | 120.0° |
| C7 | O9 | HO9 | 109.5° | 106.8° |
| O9 | C7 | C2 | 121.3° | 120.0° |
| O9 | C7 | C6 | 118.3° | 120.0° |
| C7 | C2 | N1 | 121.1° | 119.9° |
| C2 | C7 | C6 | 120.3° | 120.0° |
| C2 | N1 | HN11 | 109.5° | 120.0° |
| C2 | N1 | HN12 | 109.5° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| HN11 | N1 | HN12 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | O9 | 180.0° | 179.9° |
| C3 | C2 | C7 | N1 | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | C7 | C6 | 0.0° | 0.5° |
| C3 | C2 | N1 | HN11 | 31.2° | 0.1° |
| C3 | C2 | N1 | HN12 | 151.3° | 179.7° |
| C3 | C4 | C5 | C8 | 179.9° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.2° |
| C4 | C3 | C2 | N1 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C2 | C7 | 179.9° | 179.7° |
| H3 | C3 | C2 | N1 | 0.2° | 0.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C8 | C5 | C4 | C6 | 179.8° | 180.0° |
| C5 | C8 | O10 | O11 | 179.9° | 179.9° |
| C8 | C5 | C4 | H4 | 0.1° | 0.1° |
| C8 | C5 | C6 | C7 | 179.8° | 179.8° |
| C8 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C8 | O11 | HO11 | 179.9° | 180.0° |
| C4 | C5 | C8 | O10 | 179.8° | 180.0° |
| C4 | C5 | C8 | O11 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C6 | C5 | C8 | O10 | 0.0° | 0.0° |
| C6 | C5 | C8 | O11 | 180.0° | 180.0° |
| C5 | C6 | C7 | O9 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.5° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| O10 | C8 | O11 | HO11 | 0.0° | 0.0° |
| O9 | C7 | C2 | C6 | 179.9° | 179.4° |
| O9 | C7 | C2 | N1 | 0.3° | 0.3° |
| O9 | C7 | C6 | H6 | 0.0° | 0.3° |
| HO9 | O9 | C7 | C2 | 76.0° | 90.6° |
| HO9 | O9 | C7 | C6 | 104.1° | 90.0° |
| C2 | C7 | C6 | H6 | 179.9° | 179.7° |
| C7 | C2 | N1 | HN11 | 148.4° | 179.7° |
| C7 | C2 | N1 | HN12 | 28.4° | 0.5° |
| N1 | C2 | C7 | C6 | 179.6° | 179.7° |
| C2 | N1 | HN11 | HN12 | 120.0° | 179.8° |
