3AL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.52Å | 1.45Å | |
| C4 | N9 | sing | 1.47Å | 1.42Å | |
| C4 | N3 | sing | 1.46Å | 1.46Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | doub | 1.21Å | 1.20Å | |
| C5 | N7 | sing | 1.35Å | 1.41Å | |
| N7 | C8 | sing | 1.34Å | 1.39Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | O8 | doub | 1.21Å | 1.22Å | |
| C8 | N9 | sing | 1.35Å | 1.39Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N3 | C2 | sing | 1.35Å | 1.48Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C2 | N1 | sing | 1.35Å | 1.21Å | |
| C2 | O2 | doub | 1.22Å | 1.32Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N9 | 105.5° | 103.6° |
| C5 | C4 | N3 | 111.5° | 110.6° |
| C5 | C4 | H4 | 113.5° | 110.6° |
| C4 | C5 | O5 | 134.6° | 127.2° |
| C4 | C5 | N7 | 109.7° | 105.7° |
| N9 | C4 | N3 | 116.4° | 110.6° |
| N9 | C4 | H4 | 108.3° | 110.6° |
| C4 | N9 | C8 | 107.6° | 106.6° |
| C4 | N9 | HN9 | 126.2° | 126.7° |
| N3 | C4 | H4 | 101.9° | 110.6° |
| C4 | N3 | C2 | 116.1° | 120.0° |
| C4 | N3 | HN3 | 122.0° | 120.0° |
| O5 | C5 | N7 | 115.7° | 127.2° |
| C5 | N7 | C8 | 105.6° | 111.7° |
| C5 | N7 | HN7 | 127.2° | 124.2° |
| C8 | N7 | HN7 | 127.2° | 124.2° |
| N7 | C8 | O8 | 122.6° | 123.8° |
| N7 | C8 | N9 | 111.6° | 112.4° |
| O8 | C8 | N9 | 125.8° | 123.8° |
| C8 | N9 | HN9 | 126.2° | 126.7° |
| C2 | N3 | HN3 | 121.9° | 120.0° |
| N3 | C2 | N1 | 115.7° | 120.0° |
| N3 | C2 | O2 | 119.3° | 120.0° |
| N1 | C2 | O2 | 125.0° | 120.0° |
| C2 | N1 | HN11 | 109.7° | 120.0° |
| C2 | N1 | HN12 | 125.1° | 120.0° |
| HN11 | N1 | HN12 | 125.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N9 | N3 | 124.1° | 118.5° |
| C5 | C4 | N9 | H4 | 121.9° | 118.5° |
| C5 | C4 | N3 | H4 | 121.4° | 122.9° |
| C4 | C5 | O5 | N7 | 179.8° | 180.0° |
| C4 | C5 | N7 | C8 | 0.6° | 0.0° |
| C4 | C5 | N7 | HN7 | 179.4° | 180.0° |
| C5 | C4 | N9 | C8 | 0.9° | 0.0° |
| C5 | C4 | N9 | HN9 | 179.1° | 179.9° |
| C5 | C4 | N3 | C2 | 178.8° | 135.0° |
| C5 | C4 | N3 | HN3 | 1.1° | 45.0° |
| N9 | C4 | N3 | H4 | 117.6° | 122.9° |
| N9 | C4 | C5 | O5 | 179.3° | 180.0° |
| N9 | C4 | C5 | N7 | 0.9° | 0.0° |
| C4 | N9 | C8 | N7 | 0.6° | 0.0° |
| C4 | N9 | C8 | O8 | 179.4° | 180.0° |
| C4 | N9 | C8 | HN9 | 180.0° | 180.0° |
| N9 | C4 | N3 | C2 | 60.2° | 110.8° |
| N9 | C4 | N3 | HN3 | 119.8° | 69.2° |
| N3 | C4 | C5 | O5 | 52.1° | 61.5° |
| N3 | C4 | C5 | N7 | 128.1° | 118.5° |
| N3 | C4 | N9 | C8 | 125.0° | 118.5° |
| N3 | C4 | N9 | HN9 | 55.0° | 61.5° |
| C4 | N3 | C2 | HN3 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 179.0° | 180.0° |
| C4 | N3 | C2 | O2 | 0.5° | 0.0° |
| H4 | C4 | C5 | O5 | 62.3° | 61.4° |
| H4 | C4 | C5 | N7 | 117.5° | 118.5° |
| H4 | C4 | N9 | C8 | 121.0° | 118.6° |
| H4 | C4 | N9 | HN9 | 59.0° | 61.4° |
| H4 | C4 | N3 | C2 | 57.4° | 12.1° |
| H4 | C4 | N3 | HN3 | 122.6° | 167.9° |
| O5 | C5 | N7 | C8 | 179.5° | 180.0° |
| O5 | C5 | N7 | HN7 | 0.5° | 0.0° |
| C5 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C5 | N7 | C8 | O8 | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| N7 | C8 | O8 | N9 | 179.9° | 180.0° |
| N7 | C8 | N9 | HN9 | 179.5° | 179.9° |
| HN7 | N7 | C8 | O8 | 0.0° | 0.0° |
| HN7 | N7 | C8 | N9 | 180.0° | 179.9° |
| O8 | C8 | N9 | HN9 | 0.6° | 0.0° |
| N3 | C2 | N1 | O2 | 179.4° | 180.0° |
| N3 | C2 | N1 | HN11 | 180.0° | 0.0° |
| N3 | C2 | N1 | HN12 | 0.0° | 179.9° |
| HN3 | N3 | C2 | N1 | 1.0° | 0.0° |
| HN3 | N3 | C2 | O2 | 179.6° | 180.0° |
| C2 | N1 | HN11 | HN12 | 180.0° | 179.9° |
| O2 | C2 | N1 | HN11 | 0.6° | 179.9° |
| O2 | C2 | N1 | HN12 | 179.4° | 0.0° |
