A1A31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | O | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| N | C2 | sing | 1.46Å | 1.47Å | |
| N | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | N1 | sing | 1.34Å | 1.38Å | Aromatic |
| N1 | C5 | doub | 1.30Å | 1.32Å | Aromatic |
| C5 | N | sing | 1.35Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 108.1° | 109.5° |
| C | C1 | C2 | 110.3° | 109.5° |
| C | C1 | H3 | 108.8° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H | 109.5° | 109.4° |
| O | C1 | C2 | 111.4° | 109.4° |
| C1 | O | H4 | 109.5° | 114.0° |
| O | C1 | H3 | 109.8° | 109.5° |
| C1 | C2 | N | 113.7° | 109.5° |
| C2 | C1 | H3 | 108.5° | 109.5° |
| C1 | C2 | H6 | 108.4° | 109.5° |
| C1 | C2 | H5 | 108.4° | 109.5° |
| C2 | N | C3 | 125.5° | 126.4° |
| C2 | N | C5 | 127.7° | 126.4° |
| N | C2 | H6 | 108.4° | 109.5° |
| N | C2 | H5 | 108.4° | 109.5° |
| N | C3 | C4 | 105.9° | 106.8° |
| C3 | N | C5 | 106.8° | 107.2° |
| N | C3 | H7 | 127.0° | 126.6° |
| C3 | C4 | N1 | 110.7° | 108.0° |
| C3 | C4 | H8 | 124.6° | 126.0° |
| C4 | C3 | H7 | 127.0° | 126.6° |
| C4 | N1 | C5 | 105.3° | 109.3° |
| N1 | C4 | H8 | 124.7° | 126.0° |
| N1 | C5 | N | 111.2° | 108.7° |
| N1 | C5 | C6 | 125.4° | 125.7° |
| N | C5 | C6 | 123.4° | 125.6° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H10 | 109.4° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.4° |
| H11 | C6 | H10 | 109.5° | 109.5° |
| H11 | C6 | H9 | 109.4° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.4° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | C2 | 121.3° | 120.0° |
| C | C1 | O | H3 | 118.5° | 120.0° |
| C | C1 | C2 | H3 | 119.1° | 120.0° |
| C | C1 | C2 | N | 162.4° | 175.0° |
| C | C1 | O | H4 | 180.0° | 60.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C | C1 | C2 | H6 | 41.7° | 65.0° |
| C | C1 | C2 | H5 | 77.0° | 55.0° |
| O | C1 | C2 | H3 | 120.9° | 120.0° |
| O | C1 | C2 | N | 42.3° | 65.0° |
| O | C1 | C | H2 | 180.0° | 60.0° |
| O | C1 | C | H1 | 60.0° | 180.0° |
| O | C1 | C | H | 60.0° | 60.0° |
| O | C1 | C2 | H6 | 78.3° | 55.0° |
| O | C1 | C2 | H5 | 163.0° | 175.0° |
| C1 | C2 | N | H6 | 120.6° | 120.0° |
| C1 | C2 | N | H5 | 120.6° | 120.0° |
| C1 | C2 | N | C3 | 47.6° | 94.9° |
| C1 | C2 | N | C5 | 133.2° | 85.0° |
| C2 | C1 | O | H4 | 58.6° | 60.1° |
| C2 | C1 | C | H2 | 58.0° | 180.0° |
| C2 | C1 | C | H1 | 62.0° | 60.0° |
| C2 | C1 | C | H | 178.1° | 60.0° |
| C1 | C2 | H6 | H5 | 118.1° | 120.0° |
| C2 | N | C3 | C5 | 179.4° | 179.9° |
| C2 | N | C3 | C4 | 178.8° | 179.9° |
| C2 | N | C5 | N1 | 178.7° | 180.0° |
| C2 | N | C5 | C6 | 1.4° | 0.0° |
| N | C2 | C1 | H3 | 78.6° | 55.0° |
| N | C2 | H6 | H5 | 118.1° | 120.0° |
| C2 | N | C3 | H7 | 1.2° | 0.1° |
| N | C3 | C4 | H7 | 180.0° | 179.9° |
| N | C3 | C4 | N1 | 0.3° | 0.0° |
| C3 | N | C5 | N1 | 0.7° | 0.1° |
| C3 | N | C5 | C6 | 179.2° | 179.9° |
| N | C3 | C4 | H8 | 179.7° | 180.0° |
| C3 | N | C2 | H6 | 168.2° | 145.1° |
| C3 | N | C2 | H5 | 73.0° | 25.1° |
| C3 | C4 | N1 | H8 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.1° | 0.0° |
| C4 | C3 | N | C5 | 0.6° | 0.0° |
| C4 | N1 | C5 | N | 0.4° | 0.1° |
| C4 | N1 | C5 | C6 | 179.4° | 179.9° |
| N1 | C4 | C3 | H7 | 179.7° | 179.9° |
| N1 | C5 | N | C6 | 179.9° | 180.0° |
| C5 | N1 | C4 | H8 | 179.9° | 180.0° |
| N1 | C5 | C6 | H11 | 0.0° | 90.0° |
| N1 | C5 | C6 | H10 | 120.0° | 150.0° |
| N1 | C5 | C6 | H9 | 120.0° | 30.1° |
| N | C5 | C6 | H11 | 179.9° | 90.0° |
| N | C5 | C6 | H10 | 59.9° | 30.0° |
| N | C5 | C6 | H9 | 60.1° | 150.0° |
| C5 | N | C2 | H6 | 12.6° | 35.1° |
| C5 | N | C2 | H5 | 106.2° | 155.0° |
| C5 | N | C3 | H7 | 179.4° | 180.0° |
| C5 | C6 | H11 | H10 | 120.0° | 120.1° |
| C5 | C6 | H11 | H9 | 120.0° | 120.0° |
| C5 | C6 | H10 | H9 | 120.0° | 119.9° |
| H8 | C4 | C3 | H7 | 0.3° | 0.0° |
| H11 | C6 | H10 | H9 | 120.0° | 120.0° |
| H4 | O | C1 | H3 | 61.5° | 179.9° |
| H3 | C1 | C | H2 | 60.9° | 60.0° |
| H3 | C1 | C | H1 | 179.1° | 60.0° |
| H3 | C1 | C | H | 59.2° | 180.0° |
| H3 | C1 | C2 | H6 | 160.8° | 175.0° |
| H3 | C1 | C2 | H5 | 42.0° | 65.0° |
| H2 | C | H1 | H | 120.0° | 120.0° |






