A1A3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.46Å | 1.45Å | |
| N | C2 | sing | 1.35Å | 1.32Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.38Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 110.8° | 109.5° |
| C | C1 | C4 | 111.1° | 109.5° |
| C | C1 | H3 | 109.0° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.5° |
| C1 | N | C2 | 119.2° | 120.0° |
| N | C1 | C4 | 106.5° | 109.4° |
| C1 | N | H4 | 120.4° | 120.0° |
| N | C1 | H3 | 110.0° | 109.5° |
| N | C2 | O | 121.7° | 120.0° |
| N | C2 | C3 | 116.2° | 120.0° |
| C2 | N | H4 | 120.4° | 120.0° |
| O | C2 | C3 | 122.1° | 120.0° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C1 | C4 | N1 | 126.4° | 126.3° |
| C1 | C4 | N3 | 123.8° | 126.3° |
| C4 | C1 | H3 | 109.3° | 109.4° |
| C4 | N1 | N2 | 108.1° | 110.3° |
| N1 | C4 | N3 | 109.7° | 107.5° |
| N1 | N2 | C5 | 108.0° | 109.5° |
| N2 | C5 | C6 | 132.2° | 133.5° |
| N2 | C5 | N3 | 109.1° | 106.9° |
| C5 | C6 | C7 | 118.6° | 119.2° |
| C6 | C5 | N3 | 118.7° | 119.6° |
| C5 | C6 | H8 | 120.7° | 120.4° |
| C6 | C7 | C8 | 120.6° | 119.8° |
| C7 | C6 | H8 | 120.7° | 120.4° |
| C6 | C7 | H9 | 119.7° | 120.1° |
| C7 | C8 | C9 | 120.5° | 120.4° |
| C8 | C7 | H9 | 119.7° | 120.2° |
| C7 | C8 | H10 | 119.8° | 119.8° |
| C8 | C9 | N3 | 118.8° | 120.5° |
| C9 | C8 | H10 | 119.7° | 119.8° |
| C8 | C9 | H11 | 120.6° | 119.8° |
| C9 | N3 | C4 | 132.1° | 133.6° |
| C9 | N3 | C5 | 122.8° | 120.5° |
| N3 | C9 | H11 | 120.6° | 119.7° |
| C4 | N3 | C5 | 105.1° | 105.9° |
| H5 | C3 | H7 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.4° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C4 | 121.0° | 120.0° |
| C | C1 | N | H3 | 120.6° | 120.0° |
| C | C1 | N | C2 | 120.3° | 84.9° |
| C | C1 | C4 | H3 | 120.4° | 120.0° |
| C | C1 | C4 | N1 | 19.6° | 75.0° |
| C | C1 | C4 | N3 | 156.9° | 105.0° |
| C | C1 | N | H4 | 59.7° | 94.9° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | N | C2 | H4 | 180.0° | 179.9° |
| C1 | N | C2 | O | 2.3° | 0.1° |
| C1 | N | C2 | C3 | 177.0° | 180.0° |
| N | C1 | C4 | H3 | 118.9° | 119.9° |
| N | C1 | C4 | N1 | 101.2° | 45.0° |
| N | C1 | C4 | N3 | 82.4° | 135.0° |
| N | C1 | C | H1 | 180.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 180.0° |
| N | C1 | C | H | 60.0° | 60.0° |
| N | C2 | O | C3 | 179.3° | 179.9° |
| C2 | N | C1 | C4 | 118.8° | 155.0° |
| N | C2 | C3 | H5 | 179.3° | 180.0° |
| N | C2 | C3 | H7 | 59.3° | 60.0° |
| N | C2 | C3 | H6 | 60.7° | 60.1° |
| C2 | N | C1 | H3 | 0.4° | 35.1° |
| O | C2 | C3 | H5 | 0.0° | 0.0° |
| O | C2 | C3 | H7 | 120.0° | 120.0° |
| O | C2 | C3 | H6 | 120.0° | 120.0° |
| O | C2 | N | H4 | 177.7° | 180.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 119.9° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C3 | C2 | N | H4 | 3.0° | 0.1° |
| C1 | C4 | N1 | N3 | 176.9° | 180.0° |
| C1 | C4 | N1 | N2 | 176.4° | 180.0° |
| C1 | C4 | N3 | C9 | 3.4° | 0.0° |
| C1 | C4 | N3 | C5 | 176.0° | 180.0° |
| C4 | C1 | N | H4 | 61.2° | 25.1° |
| C4 | C1 | C | H1 | 61.8° | 60.0° |
| C4 | C1 | C | H2 | 178.2° | 60.0° |
| C4 | C1 | C | H | 58.2° | 180.0° |
| C4 | N1 | N2 | C5 | 0.3° | 0.0° |
| N1 | C4 | N3 | C9 | 179.7° | 180.0° |
| N1 | C4 | N3 | C5 | 1.0° | 0.0° |
| N1 | C4 | C1 | H3 | 139.9° | 165.0° |
| N1 | N2 | C5 | C6 | 176.7° | 179.9° |
| N2 | N1 | C4 | N3 | 0.4° | 0.0° |
| N1 | N2 | C5 | N3 | 0.9° | 0.0° |
| N2 | C5 | C6 | N3 | 177.5° | 180.0° |
| N2 | C5 | C6 | C7 | 179.3° | 180.0° |
| N2 | C5 | N3 | C9 | 179.4° | 180.0° |
| N2 | C5 | N3 | C4 | 1.2° | 0.0° |
| N2 | C5 | C6 | H8 | 0.7° | 0.1° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | N3 | C9 | 2.6° | 0.0° |
| C6 | C5 | N3 | C4 | 176.8° | 179.9° |
| C5 | C6 | C7 | H9 | 179.7° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.8° | 0.0° |
| C7 | C6 | C5 | N3 | 1.8° | 0.0° |
| C6 | C7 | C8 | H10 | 178.3° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | N3 | 1.0° | 0.0° |
| C8 | C7 | C6 | H8 | 179.7° | 180.0° |
| C7 | C8 | C9 | H11 | 179.0° | 180.0° |
| C8 | C9 | N3 | H11 | 180.0° | 179.9° |
| C8 | C9 | N3 | C4 | 178.1° | 179.9° |
| C8 | C9 | N3 | C5 | 1.1° | 0.0° |
| C9 | C8 | C7 | H9 | 178.3° | 179.9° |
| C9 | N3 | C4 | C5 | 179.4° | 180.0° |
| N3 | C9 | C8 | H10 | 179.0° | 180.0° |
| N3 | C4 | C1 | H3 | 36.5° | 15.1° |
| C4 | N3 | C9 | H11 | 1.9° | 0.0° |
| N3 | C5 | C6 | H8 | 178.2° | 180.0° |
| C5 | N3 | C9 | H11 | 178.8° | 180.0° |
| H8 | C6 | C7 | H9 | 0.3° | 0.0° |
| H9 | C7 | C8 | H10 | 1.7° | 0.0° |
| H10 | C8 | C9 | H11 | 1.0° | 0.1° |
| H5 | C3 | H7 | H6 | 120.0° | 120.0° |
| H4 | N | C1 | H3 | 179.6° | 145.0° |
| H3 | C1 | C | H1 | 58.7° | 179.9° |
| H3 | C1 | C | H2 | 61.2° | 60.0° |
| H3 | C1 | C | H | 178.7° | 60.0° |
| H1 | C | H2 | H | 120.0° | 120.1° |
