A1EDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | N8 | sing | 1.35Å | 1.33Å | |
| C7 | O9 | doub | 1.22Å | 1.23Å | |
| N8 | C10 | sing | 1.47Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N8 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C2 | 125.3° | 120.0° |
| O12 | C11 | H7 | 117.3° | 119.9° |
| C11 | C2 | C1 | 120.5° | 120.1° |
| C11 | C2 | C3 | 121.5° | 120.0° |
| C2 | C11 | H7 | 117.4° | 120.1° |
| C1 | C2 | C3 | 117.9° | 119.9° |
| C2 | C1 | C6 | 121.3° | 120.0° |
| C2 | C1 | H6 | 119.3° | 120.0° |
| C2 | C3 | C4 | 121.1° | 119.9° |
| C2 | C3 | H8 | 119.4° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | H2 | 119.7° | 120.0° |
| C6 | C1 | H6 | 119.4° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C3 | C4 | H1 | 119.7° | 119.9° |
| C4 | C3 | H8 | 119.5° | 120.0° |
| C6 | C5 | C4 | 118.7° | 120.0° |
| C6 | C5 | C7 | 117.7° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C4 | C5 | C7 | 123.5° | 120.0° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C5 | C7 | N8 | 116.7° | 120.0° |
| C5 | C7 | O9 | 121.0° | 120.0° |
| N8 | C7 | O9 | 122.3° | 120.0° |
| C7 | N8 | C10 | 121.9° | 120.0° |
| C7 | N8 | H9 | 119.1° | 120.0° |
| N8 | C10 | H3 | 109.5° | 109.5° |
| N8 | C10 | H4 | 109.4° | 109.5° |
| N8 | C10 | H5 | 109.5° | 109.5° |
| C10 | N8 | H9 | 119.0° | 120.0° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H5 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C2 | H7 | 180.0° | 179.9° |
| O12 | C11 | C2 | C1 | 8.8° | 0.0° |
| O12 | C11 | C2 | C3 | 167.4° | 179.8° |
| C11 | C2 | C1 | C3 | 176.3° | 179.7° |
| C11 | C2 | C1 | C6 | 176.3° | 180.0° |
| C11 | C2 | C3 | C4 | 176.3° | 179.8° |
| C11 | C2 | C1 | H6 | 3.7° | 0.0° |
| C11 | C2 | C3 | H8 | 3.7° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | H2 | 179.8° | 180.0° |
| C1 | C2 | C11 | H7 | 171.2° | 180.0° |
| C1 | C2 | C3 | H8 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 0.0° | 0.2° |
| C2 | C3 | C4 | H8 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H6 | 180.0° | 179.8° |
| C3 | C2 | C11 | H7 | 12.6° | 0.3° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | C7 | 174.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C7 | 174.5° | 179.8° |
| C6 | C5 | C4 | C7 | 174.9° | 180.0° |
| C6 | C5 | C7 | N8 | 18.6° | 0.0° |
| C6 | C5 | C7 | O9 | 161.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.6° | 180.0° |
| C5 | C6 | C1 | H6 | 179.8° | 180.0° |
| C4 | C5 | C7 | N8 | 156.4° | 180.0° |
| C4 | C5 | C7 | O9 | 24.0° | 0.1° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C5 | C4 | C3 | H8 | 179.8° | 179.7° |
| C5 | C7 | N8 | O9 | 179.6° | 179.9° |
| C5 | C7 | N8 | C10 | 179.5° | 180.0° |
| C7 | C5 | C4 | H1 | 5.5° | 0.0° |
| C7 | C5 | C6 | H2 | 5.2° | 0.0° |
| C5 | C7 | N8 | H9 | 0.5° | 0.0° |
| C7 | N8 | C10 | H9 | 180.0° | 180.0° |
| C7 | N8 | C10 | H3 | 180.0° | 60.0° |
| C7 | N8 | C10 | H4 | 60.0° | 60.1° |
| C7 | N8 | C10 | H5 | 60.0° | 180.0° |
| O9 | C7 | N8 | C10 | 0.9° | 0.0° |
| O9 | C7 | N8 | H9 | 179.1° | 180.0° |
| N8 | C10 | H3 | H4 | 120.0° | 120.0° |
| N8 | C10 | H3 | H5 | 120.0° | 120.0° |
| N8 | C10 | H4 | H5 | 120.0° | 120.0° |
| H1 | C4 | C3 | H8 | 0.2° | 0.1° |
| H2 | C6 | C1 | H6 | 0.2° | 0.0° |
| H3 | C10 | H4 | H5 | 120.0° | 119.9° |
| H3 | C10 | N8 | H9 | 0.0° | 120.0° |
| H4 | C10 | N8 | H9 | 120.0° | 120.0° |
| H5 | C10 | N8 | H9 | 120.0° | 0.0° |
