A1CDR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | C2 | sing | 1.47Å | 1.48Å | |
| N3 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| N8 | C7 | sing | 1.47Å | 1.46Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N8 | H8A | sing | 1.01Å | 1.00Å | |
| N8 | H8C | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 107.7° | 107.4° |
| C5 | C4 | N3 | 108.5° | 108.2° |
| C5 | C4 | H4 | 125.7° | 125.9° |
| C4 | C5 | H5 | 126.2° | 126.3° |
| C5 | C6 | C7 | 124.5° | 126.3° |
| C5 | C6 | C9 | 106.4° | 107.4° |
| C6 | C5 | H5 | 126.1° | 126.3° |
| C4 | N3 | C2 | 125.8° | 125.7° |
| C4 | N3 | C9 | 108.2° | 108.7° |
| N3 | C4 | H4 | 125.8° | 125.8° |
| C1 | C2 | N3 | 111.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C1 | C2 | H2B | 109.0° | 109.5° |
| C1 | C2 | H2A | 109.0° | 109.4° |
| C7 | C6 | C9 | 129.0° | 126.3° |
| C6 | C7 | N8 | 112.3° | 109.5° |
| C6 | C7 | H7B | 108.8° | 109.5° |
| C6 | C7 | H7A | 108.8° | 109.5° |
| C6 | C9 | N3 | 109.3° | 108.2° |
| C6 | C9 | H9 | 125.4° | 125.9° |
| C2 | N3 | C9 | 126.1° | 125.6° |
| N3 | C2 | H2B | 108.9° | 109.5° |
| N3 | C2 | H2A | 108.9° | 109.4° |
| N3 | C9 | H9 | 125.4° | 125.9° |
| N8 | C7 | H7B | 108.8° | 109.5° |
| N8 | C7 | H7A | 108.8° | 109.4° |
| C7 | N8 | H8A | 109.5° | 111.0° |
| C7 | N8 | H8C | 109.5° | 111.0° |
| H7B | C7 | H7A | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H2B | C2 | H2A | 109.5° | 109.5° |
| H8A | N8 | H8C | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | N3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 177.1° | 180.0° |
| C4 | C5 | C6 | C9 | 0.0° | 0.2° |
| C5 | C4 | N3 | C2 | 179.3° | 180.0° |
| C5 | C4 | N3 | C9 | 0.0° | 0.2° |
| C6 | C5 | C4 | N3 | 0.0° | 0.0° |
| C5 | C6 | C7 | C9 | 176.4° | 179.7° |
| C5 | C6 | C9 | N3 | 0.0° | 0.4° |
| C5 | C6 | C7 | N8 | 116.3° | 89.9° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7B | 4.1° | 150.0° |
| C5 | C6 | C7 | H7A | 123.2° | 30.0° |
| C5 | C6 | C9 | H9 | 179.9° | 179.7° |
| C4 | N3 | C2 | C1 | 86.7° | 90.3° |
| C4 | N3 | C9 | C6 | 0.0° | 0.4° |
| C4 | N3 | C2 | C9 | 179.2° | 179.8° |
| N3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | N3 | C2 | H2B | 33.6° | 29.8° |
| C4 | N3 | C2 | H2A | 153.0° | 149.8° |
| C4 | N3 | C9 | H9 | 179.9° | 179.7° |
| C1 | C2 | N3 | H2B | 120.3° | 120.0° |
| C1 | C2 | N3 | H2A | 120.3° | 120.0° |
| C1 | C2 | N3 | C9 | 92.5° | 90.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C1 | C2 | H2B | H2A | 119.1° | 120.0° |
| C7 | C6 | C9 | N3 | 176.9° | 179.8° |
| C6 | C7 | N8 | H7B | 120.4° | 120.1° |
| C6 | C7 | N8 | H7A | 120.4° | 119.9° |
| C7 | C6 | C5 | H5 | 2.9° | 0.1° |
| C6 | C7 | H7B | H7A | 118.7° | 120.0° |
| C7 | C6 | C9 | H9 | 3.0° | 0.1° |
| C6 | C7 | N8 | H8A | 180.0° | 56.1° |
| C6 | C7 | N8 | H8C | 60.0° | 180.0° |
| C6 | C9 | N3 | C2 | 179.3° | 179.8° |
| C6 | C9 | N3 | H9 | 180.0° | 179.9° |
| C9 | C6 | C7 | N8 | 67.3° | 90.4° |
| C9 | C6 | C5 | H5 | 180.0° | 179.7° |
| C9 | C6 | C7 | H7B | 172.3° | 29.7° |
| C9 | C6 | C7 | H7A | 53.1° | 149.7° |
| C2 | N3 | C4 | H4 | 0.7° | 0.1° |
| N3 | C2 | C1 | H1A | 180.0° | 60.0° |
| N3 | C2 | C1 | H1B | 60.0° | 60.0° |
| N3 | C2 | C1 | H1C | 60.0° | 180.0° |
| N3 | C2 | H2B | H2A | 119.0° | 120.0° |
| C2 | N3 | C9 | H9 | 0.8° | 0.1° |
| C9 | N3 | C4 | H4 | 180.0° | 179.7° |
| C9 | N3 | C2 | H2B | 147.2° | 150.0° |
| C9 | N3 | C2 | H2A | 27.9° | 30.0° |
| N8 | C7 | H7B | H7A | 118.7° | 119.9° |
| C7 | N8 | H8A | H8C | 120.0° | 123.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H7B | C7 | N8 | H8A | 59.6° | 63.9° |
| H7B | C7 | N8 | H8C | 179.6° | 59.9° |
| H7A | C7 | N8 | H8A | 59.5° | 176.1° |
| H7A | C7 | N8 | H8C | 60.4° | 60.1° |
| H1A | C1 | H1B | H1C | 120.0° | 119.9° |
| H1A | C1 | C2 | H2B | 59.7° | 180.0° |
| H1A | C1 | C2 | H2A | 59.7° | 60.0° |
| H1B | C1 | C2 | H2B | 60.3° | 60.1° |
| H1B | C1 | C2 | H2A | 179.7° | 179.9° |
| H1C | C1 | C2 | H2B | 179.7° | 60.0° |
| H1C | C1 | C2 | H2A | 60.3° | 60.0° |
