A1ED1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.37Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C3 | 121.2° | 120.0° |
| C1 | N1 | C2 | 117.9° | 120.1° |
| N1 | C1 | H6 | 109.5° | 109.5° |
| N1 | C1 | H7 | 109.4° | 109.4° |
| N1 | C1 | H8 | 109.4° | 109.4° |
| C8 | C9 | C3 | 120.8° | 119.9° |
| C9 | C8 | C6 | 121.4° | 120.1° |
| C9 | C8 | H5 | 119.3° | 120.0° |
| C8 | C9 | H12 | 119.6° | 120.1° |
| C9 | C3 | N1 | 121.2° | 120.0° |
| C9 | C3 | C4 | 117.5° | 119.9° |
| C3 | C9 | H12 | 119.6° | 120.0° |
| C8 | C6 | C7 | 120.1° | 119.9° |
| C8 | C6 | C5 | 118.4° | 120.2° |
| C6 | C8 | H5 | 119.3° | 119.9° |
| C3 | N1 | C2 | 120.8° | 119.9° |
| N1 | C3 | C4 | 121.3° | 120.1° |
| N1 | C2 | H9 | 109.5° | 109.5° |
| N1 | C2 | H10 | 109.5° | 109.4° |
| N1 | C2 | H11 | 109.5° | 109.5° |
| C3 | C4 | C5 | 120.7° | 119.9° |
| C3 | C4 | H1 | 119.6° | 120.1° |
| C7 | C6 | C5 | 121.4° | 119.9° |
| C6 | C7 | N2 | 112.6° | 109.4° |
| C6 | C7 | H3 | 108.7° | 109.5° |
| C6 | C7 | H4 | 108.7° | 109.4° |
| C6 | C5 | C4 | 121.2° | 120.0° |
| C6 | C5 | H2 | 119.4° | 120.0° |
| N2 | C7 | H3 | 108.7° | 109.5° |
| N2 | C7 | H4 | 108.7° | 109.4° |
| C7 | N2 | H13 | 109.5° | 111.0° |
| C7 | N2 | H14 | 109.5° | 111.1° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C5 | H2 | 119.4° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H9 | C2 | H11 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H13 | N2 | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C3 | C9 | 16.6° | 4.8° |
| C1 | N1 | C3 | C2 | 179.1° | 179.7° |
| C1 | N1 | C3 | C4 | 164.4° | 174.6° |
| N1 | C1 | H6 | H7 | 120.0° | 120.0° |
| N1 | C1 | H6 | H8 | 120.0° | 120.0° |
| N1 | C1 | H7 | H8 | 120.0° | 119.9° |
| C1 | N1 | C2 | H9 | 180.0° | 90.2° |
| C1 | N1 | C2 | H10 | 60.0° | 29.8° |
| C1 | N1 | C2 | H11 | 60.0° | 149.7° |
| C8 | C9 | C3 | H12 | 180.0° | 179.7° |
| C9 | C8 | C6 | H5 | 180.0° | 180.0° |
| C8 | C9 | C3 | N1 | 179.6° | 180.0° |
| C8 | C9 | C3 | C4 | 0.6° | 0.6° |
| C9 | C8 | C6 | C7 | 179.9° | 180.0° |
| C9 | C8 | C6 | C5 | 0.1° | 0.0° |
| C3 | C9 | C8 | C6 | 0.1° | 0.3° |
| C9 | C3 | N1 | C4 | 179.0° | 179.4° |
| C9 | C3 | N1 | C2 | 162.5° | 174.9° |
| C9 | C3 | C4 | C5 | 0.8° | 0.6° |
| C9 | C3 | C4 | H1 | 179.2° | 179.7° |
| C3 | C9 | C8 | H5 | 179.9° | 179.7° |
| C8 | C6 | C7 | C5 | 180.0° | 180.0° |
| C8 | C6 | C7 | N2 | 88.5° | 90.1° |
| C8 | C6 | C5 | C4 | 0.1° | 0.0° |
| C8 | C6 | C5 | H2 | 179.9° | 179.9° |
| C8 | C6 | C7 | H3 | 151.0° | 30.0° |
| C8 | C6 | C7 | H4 | 32.0° | 150.0° |
| C6 | C8 | C9 | H12 | 179.8° | 180.0° |
| N1 | C3 | C4 | C5 | 179.9° | 180.0° |
| N1 | C3 | C4 | H1 | 0.1° | 0.3° |
| C3 | N1 | C1 | H6 | 180.0° | 5.1° |
| C3 | N1 | C1 | H7 | 60.0° | 125.1° |
| C3 | N1 | C1 | H8 | 60.0° | 114.9° |
| C3 | N1 | C2 | H9 | 0.9° | 90.0° |
| C3 | N1 | C2 | H10 | 120.9° | 150.0° |
| C3 | N1 | C2 | H11 | 119.1° | 30.0° |
| N1 | C3 | C9 | H12 | 0.3° | 0.3° |
| C2 | N1 | C3 | C4 | 16.6° | 5.7° |
| C2 | N1 | C1 | H6 | 0.9° | 174.6° |
| C2 | N1 | C1 | H7 | 120.9° | 54.6° |
| C2 | N1 | C1 | H8 | 119.1° | 65.3° |
| N1 | C2 | H9 | H10 | 120.0° | 120.0° |
| N1 | C2 | H9 | H11 | 120.0° | 120.1° |
| N1 | C2 | H10 | H11 | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 179.4° | 179.8° |
| C4 | C3 | C9 | H12 | 179.4° | 179.7° |
| C6 | C7 | N2 | H3 | 120.5° | 120.0° |
| C6 | C7 | N2 | H4 | 120.5° | 119.9° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C5 | H2 | 0.2° | 0.0° |
| C6 | C7 | H3 | H4 | 118.6° | 120.0° |
| C7 | C6 | C8 | H5 | 0.1° | 0.0° |
| C6 | C7 | N2 | H13 | 180.0° | 180.0° |
| C6 | C7 | N2 | H14 | 60.0° | 56.0° |
| C5 | C6 | C7 | N2 | 91.5° | 90.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.4° | 180.0° |
| C5 | C6 | C7 | H3 | 28.9° | 150.0° |
| C5 | C6 | C7 | H4 | 148.0° | 29.9° |
| C5 | C6 | C8 | H5 | 179.9° | 180.0° |
| N2 | C7 | H3 | H4 | 118.6° | 120.0° |
| C7 | N2 | H13 | H14 | 120.0° | 124.0° |
| H1 | C4 | C5 | H2 | 0.6° | 0.0° |
| H3 | C7 | N2 | H13 | 59.5° | 60.0° |
| H3 | C7 | N2 | H14 | 179.6° | 176.0° |
| H4 | C7 | N2 | H13 | 59.5° | 60.1° |
| H4 | C7 | N2 | H14 | 60.5° | 63.9° |
| H5 | C8 | C9 | H12 | 0.2° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.1° |
| H9 | C2 | H10 | H11 | 120.0° | 119.9° |
