A1ED2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.22Å | 1.24Å | |
| C6 | C5 | sing | 1.41Å | 1.43Å | |
| C6 | N1 | sing | 1.35Å | 1.39Å | |
| C5 | C4 | doub | 1.36Å | 1.35Å | |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C2 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | sing | 1.40Å | 1.41Å | |
| C2 | C3 | doub | 1.35Å | 1.35Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C5 | 125.2° | 119.9° |
| O1 | C6 | N1 | 118.8° | 120.0° |
| C5 | C6 | N1 | 116.0° | 120.0° |
| C6 | C5 | C4 | 121.4° | 119.3° |
| C6 | C5 | H2 | 119.3° | 120.4° |
| C6 | N1 | C1 | 118.0° | 119.6° |
| C6 | N1 | C2 | 121.7° | 120.7° |
| C5 | C4 | C3 | 120.4° | 119.2° |
| C5 | C4 | H1 | 119.8° | 120.4° |
| C4 | C5 | H2 | 119.3° | 120.3° |
| C1 | N1 | C2 | 120.4° | 119.7° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| N1 | C1 | H5 | 109.4° | 109.5° |
| N1 | C2 | C3 | 121.4° | 120.8° |
| N1 | C2 | H6 | 119.3° | 119.6° |
| C4 | C3 | C2 | 119.1° | 119.9° |
| C3 | C4 | H1 | 119.8° | 120.4° |
| C4 | C3 | H7 | 120.5° | 120.0° |
| C3 | C2 | H6 | 119.3° | 119.6° |
| C2 | C3 | H7 | 120.5° | 120.1° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C5 | N1 | 179.6° | 179.9° |
| O1 | C6 | C5 | C4 | 179.5° | 180.0° |
| O1 | C6 | N1 | C1 | 0.3° | 0.2° |
| O1 | C6 | N1 | C2 | 179.6° | 180.0° |
| O1 | C6 | C5 | H2 | 0.4° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 179.8° |
| C5 | C6 | N1 | C1 | 179.9° | 179.7° |
| C5 | C6 | N1 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | N1 | C1 | C2 | 179.9° | 179.7° |
| C6 | N1 | C2 | C3 | 0.0° | 0.1° |
| N1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | N1 | C1 | H3 | 180.0° | 90.3° |
| C6 | N1 | C1 | H4 | 60.0° | 29.8° |
| C6 | N1 | C1 | H5 | 60.0° | 149.7° |
| C6 | N1 | C2 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | C3 | H7 | 179.9° | 180.0° |
| C1 | N1 | C2 | C3 | 179.8° | 179.8° |
| N1 | C1 | H3 | H4 | 120.0° | 120.0° |
| N1 | C1 | H3 | H5 | 120.0° | 120.0° |
| N1 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | N1 | C2 | H6 | 0.1° | 0.3° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | H6 | 180.0° | 179.9° |
| C2 | N1 | C1 | H3 | 0.1° | 90.0° |
| C2 | N1 | C1 | H4 | 119.9° | 149.9° |
| C2 | N1 | C1 | H5 | 120.1° | 30.0° |
| N1 | C2 | C3 | H7 | 179.9° | 180.0° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| H1 | C4 | C5 | H2 | 0.0° | 0.1° |
| H1 | C4 | C3 | H7 | 0.1° | 0.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H6 | C2 | C3 | H7 | 0.1° | 0.0° |
