A1DX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C10 | doub | 1.42Å | 1.41Å | Aromatic |
| C11 | N5 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | C6 | 123.3° | 120.8° |
| C7 | N2 | C3 | 118.1° | 121.7° |
| N2 | C7 | H7 | 118.3° | 119.6° |
| C7 | C6 | C5 | 118.3° | 119.1° |
| C7 | C6 | H6 | 120.8° | 120.4° |
| C6 | C7 | H7 | 118.4° | 119.6° |
| N2 | C3 | C2 | 116.8° | 119.7° |
| N2 | C3 | C4 | 122.7° | 120.8° |
| C6 | C5 | C4 | 118.7° | 118.4° |
| C6 | C5 | H5 | 120.7° | 120.8° |
| C5 | C6 | H6 | 120.8° | 120.5° |
| C2 | C3 | C4 | 120.5° | 119.6° |
| C3 | C2 | N1 | 110.3° | 109.5° |
| C3 | C2 | H3 | 109.3° | 109.5° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C3 | C4 | C5 | 118.9° | 119.1° |
| C3 | C4 | H4 | 120.6° | 120.4° |
| C2 | N1 | C1 | 125.2° | 120.0° |
| N1 | C2 | H3 | 109.3° | 109.4° |
| N1 | C2 | H2 | 109.3° | 109.5° |
| C2 | N1 | H1 | 117.4° | 120.0° |
| C5 | C4 | H4 | 120.6° | 120.4° |
| C4 | C5 | H5 | 120.6° | 120.8° |
| O1 | C1 | N1 | 123.1° | 119.9° |
| O1 | C1 | C8 | 122.6° | 120.0° |
| N1 | C1 | C8 | 114.2° | 120.0° |
| C1 | N1 | H1 | 117.4° | 120.0° |
| C1 | C8 | N3 | 119.8° | 120.9° |
| C1 | C8 | C13 | 120.6° | 120.9° |
| N3 | C8 | C13 | 119.6° | 118.2° |
| C8 | N3 | C9 | 118.7° | 121.1° |
| C8 | C13 | C12 | 138.1° | 135.3° |
| C8 | C13 | C10 | 114.7° | 118.6° |
| C13 | C12 | C11 | 106.9° | 106.9° |
| C12 | C13 | C10 | 107.2° | 106.1° |
| C13 | C12 | H11 | 126.5° | 126.6° |
| C12 | C11 | N5 | 108.8° | 109.9° |
| C12 | C11 | H10 | 125.6° | 125.0° |
| C11 | C12 | H11 | 126.5° | 126.5° |
| N3 | C9 | N4 | 128.2° | 122.8° |
| N3 | C9 | H8 | 115.9° | 118.5° |
| C13 | C10 | N5 | 107.0° | 107.0° |
| C13 | C10 | N4 | 126.3° | 118.5° |
| C11 | N5 | C10 | 110.1° | 110.1° |
| N5 | C11 | H10 | 125.6° | 125.1° |
| C11 | N5 | H9 | 125.0° | 125.0° |
| C9 | N4 | C10 | 112.5° | 120.8° |
| N4 | C9 | H8 | 115.9° | 118.7° |
| N5 | C10 | N4 | 126.7° | 134.5° |
| C10 | N5 | H9 | 125.0° | 125.0° |
| H3 | C2 | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | C6 | H7 | 180.0° | 179.4° |
| N2 | C7 | C6 | C5 | 0.2° | 0.3° |
| C7 | N2 | C3 | C2 | 179.8° | 179.7° |
| C7 | N2 | C3 | C4 | 0.8° | 0.6° |
| N2 | C7 | C6 | H6 | 179.8° | 179.7° |
| C6 | C7 | N2 | C3 | 0.6° | 0.6° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| N2 | C3 | C2 | C4 | 179.5° | 179.7° |
| N2 | C3 | C2 | N1 | 149.2° | 85.3° |
| N2 | C3 | C4 | C5 | 0.5° | 0.3° |
| N2 | C3 | C2 | H3 | 29.0° | 34.7° |
| N2 | C3 | C2 | H2 | 90.7° | 154.7° |
| N2 | C3 | C4 | H4 | 179.5° | 179.7° |
| C3 | N2 | C7 | H7 | 179.4° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 179.8° | 179.7° |
| C3 | C2 | N1 | H3 | 120.1° | 120.0° |
| C3 | C2 | N1 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C3 | C2 | N1 | C1 | 94.5° | 180.0° |
| C3 | C2 | H3 | H2 | 119.6° | 120.1° |
| C2 | C3 | C4 | H4 | 0.0° | 0.1° |
| C3 | C2 | N1 | H1 | 85.5° | 0.1° |
| C4 | C3 | C2 | N1 | 30.3° | 95.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | H3 | 150.4° | 145.0° |
| C4 | C3 | C2 | H2 | 89.8° | 24.9° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| C2 | N1 | C1 | O1 | 1.5° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C8 | 177.8° | 180.0° |
| N1 | C2 | H3 | H2 | 119.6° | 120.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| O1 | C1 | N1 | C8 | 176.3° | 179.9° |
| O1 | C1 | C8 | N3 | 158.8° | 180.0° |
| O1 | C1 | C8 | C13 | 23.6° | 0.1° |
| O1 | C1 | N1 | H1 | 178.5° | 179.9° |
| N1 | C1 | C8 | N3 | 24.9° | 0.0° |
| N1 | C1 | C8 | C13 | 152.6° | 180.0° |
| C1 | N1 | C2 | H3 | 145.3° | 60.0° |
| C1 | N1 | C2 | H2 | 25.6° | 60.0° |
| C1 | C8 | N3 | C13 | 177.6° | 180.0° |
| C1 | C8 | C13 | C12 | 2.2° | 0.3° |
| C1 | C8 | N3 | C9 | 178.5° | 180.0° |
| C1 | C8 | C13 | C10 | 178.0° | 180.0° |
| C8 | C1 | N1 | H1 | 2.2° | 0.0° |
| N3 | C8 | C13 | C12 | 179.7° | 179.7° |
| N3 | C8 | C13 | C10 | 0.5° | 0.0° |
| C8 | N3 | C9 | N4 | 1.4° | 0.2° |
| C8 | N3 | C9 | H8 | 178.6° | 179.8° |
| C8 | C13 | C12 | C10 | 179.8° | 179.7° |
| C8 | C13 | C12 | C11 | 179.8° | 179.7° |
| C13 | C8 | N3 | C9 | 0.9° | 0.0° |
| C8 | C13 | C10 | N5 | 179.9° | 179.8° |
| C8 | C13 | C10 | N4 | 0.4° | 0.2° |
| C8 | C13 | C12 | H11 | 0.2° | 0.3° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | N5 | 0.7° | 0.0° |
| C12 | C13 | C10 | N5 | 0.0° | 0.0° |
| C12 | C13 | C10 | N4 | 179.8° | 180.0° |
| C13 | C12 | C11 | H10 | 179.3° | 180.0° |
| C11 | C12 | C13 | C10 | 0.4° | 0.0° |
| C12 | C11 | N5 | H10 | 180.0° | 180.0° |
| C12 | C11 | N5 | C10 | 0.7° | 0.0° |
| C12 | C11 | N5 | H9 | 179.3° | 180.0° |
| N3 | C9 | N4 | H8 | 180.0° | 179.6° |
| N3 | C9 | N4 | C10 | 1.3° | 0.5° |
| C13 | C10 | N5 | C11 | 0.4° | 0.0° |
| C13 | C10 | N4 | C9 | 0.7° | 0.5° |
| C13 | C10 | N5 | N4 | 179.8° | 180.0° |
| C10 | C13 | C12 | H11 | 179.6° | 180.0° |
| C13 | C10 | N5 | H9 | 179.6° | 180.0° |
| C11 | N5 | C10 | H9 | 180.0° | 180.0° |
| C11 | N5 | C10 | N4 | 179.3° | 180.0° |
| N5 | C11 | C12 | H11 | 179.3° | 180.0° |
| C9 | N4 | C10 | N5 | 179.6° | 179.5° |
| C10 | N5 | C11 | H10 | 179.3° | 180.0° |
| C10 | N4 | C9 | H8 | 178.7° | 180.0° |
| N4 | C10 | N5 | H9 | 0.7° | 0.0° |
| H10 | C11 | C12 | H11 | 0.7° | 0.0° |
| H10 | C11 | N5 | H9 | 0.7° | 0.1° |
| H3 | C2 | N1 | H1 | 34.6° | 120.1° |
| H2 | C2 | N1 | H1 | 154.4° | 119.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.3° |
