A1AJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.21Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C | sing | 1.51Å | 1.51Å | |
| C5 | N | sing | 1.39Å | 1.39Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C1 | H1 | 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) |
| O | C | C1 | 121.6° | 121.1° |
| O | C | C4 | 122.0° | 121.1° |
| C | C1 | C2 | 111.5° | 108.2° |
| C1 | C | C4 | 116.2° | 117.8° |
| C | C1 | H | 109.0° | 109.7° |
| C | C1 | H1 | 108.9° | 109.7° |
| C1 | C2 | N | 110.8° | 109.4° |
| C1 | C2 | H3 | 109.2° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| C2 | C1 | H | 108.9° | 109.7° |
| C2 | C1 | H1 | 109.0° | 109.7° |
| C2 | N | C3 | 110.3° | 111.6° |
| C2 | N | C5 | 120.7° | 111.0° |
| N | C2 | H3 | 109.1° | 109.5° |
| N | C2 | H2 | 109.2° | 109.5° |
| N | C3 | C4 | 111.8° | 109.4° |
| C3 | N | C5 | 121.1° | 110.9° |
| N | C3 | H4 | 108.9° | 109.6° |
| N | C3 | H5 | 108.9° | 109.4° |
| C3 | C4 | C | 112.1° | 108.3° |
| C3 | C4 | H7 | 108.8° | 109.7° |
| C3 | C4 | H6 | 108.8° | 109.7° |
| C4 | C3 | H4 | 108.9° | 109.5° |
| C4 | C3 | H5 | 108.9° | 109.5° |
| C | C4 | H7 | 108.8° | 109.8° |
| C | C4 | H6 | 108.8° | 109.7° |
| N | C5 | C6 | 120.9° | 119.7° |
| N | C5 | N1 | 116.4° | 119.8° |
| C5 | C6 | C7 | 117.7° | 119.1° |
| C6 | C5 | N1 | 122.6° | 120.6° |
| C5 | C6 | H8 | 121.2° | 120.4° |
| C6 | C7 | C8 | 120.2° | 118.5° |
| C7 | C6 | H8 | 121.1° | 120.4° |
| C6 | C7 | H9 | 119.9° | 120.8° |
| C7 | C8 | C9 | 118.2° | 119.3° |
| C8 | C7 | H9 | 119.9° | 120.7° |
| C7 | C8 | H10 | 120.9° | 120.3° |
| C8 | C9 | N1 | 123.8° | 120.9° |
| C9 | C8 | H10 | 120.9° | 120.3° |
| C8 | C9 | H11 | 118.1° | 119.5° |
| C9 | N1 | C5 | 117.4° | 121.6° |
| N1 | C9 | H11 | 118.1° | 119.6° |
| H7 | C4 | H6 | 109.5° | 109.7° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H3 | C2 | H2 | 109.5° | 109.5° |
| H | C1 | H1 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C4 | 175.4° | 179.9° |
| O | C | C1 | C2 | 140.7° | 131.0° |
| O | C | C4 | C3 | 143.4° | 131.1° |
| O | C | C4 | H7 | 23.0° | 109.2° |
| O | C | C4 | H6 | 96.2° | 11.3° |
| O | C | C1 | H | 20.4° | 11.4° |
| O | C | C1 | H1 | 99.0° | 109.3° |
| C | C1 | C2 | H | 120.3° | 119.6° |
| C | C1 | C2 | H1 | 120.3° | 119.7° |
| C | C1 | C2 | N | 53.9° | 53.8° |
| C1 | C | C4 | C3 | 41.2° | 49.1° |
| C1 | C | C4 | H7 | 161.6° | 70.7° |
| C1 | C | C4 | H6 | 79.2° | 168.8° |
| C | C1 | C2 | H3 | 66.3° | 173.8° |
| C | C1 | C2 | H2 | 174.1° | 66.2° |
| C | C1 | H | H1 | 119.1° | 120.6° |
| C1 | C2 | N | H3 | 120.2° | 120.0° |
| C1 | C2 | N | H2 | 120.2° | 120.0° |
| C1 | C2 | N | C3 | 63.0° | 65.4° |
| C2 | C1 | C | C4 | 43.9° | 49.1° |
| C1 | C2 | N | C5 | 147.6° | 170.3° |
| C1 | C2 | H3 | H2 | 119.4° | 120.1° |
| C2 | C1 | H | H1 | 119.1° | 120.6° |
| C2 | N | C3 | C5 | 149.3° | 124.4° |
| C2 | N | C3 | C4 | 60.3° | 65.3° |
| C2 | N | C5 | C6 | 162.8° | 55.3° |
| C2 | N | C5 | N1 | 16.4° | 124.7° |
| C2 | N | C3 | H4 | 60.0° | 174.6° |
| C2 | N | C3 | H5 | 179.3° | 54.5° |
| N | C2 | H3 | H2 | 119.4° | 120.0° |
| N | C2 | C1 | H | 174.2° | 173.5° |
| N | C2 | C1 | H1 | 66.4° | 65.9° |
| N | C3 | C4 | H4 | 120.4° | 120.1° |
| N | C3 | C4 | H5 | 120.3° | 119.9° |
| N | C3 | C4 | C | 48.5° | 53.8° |
| C3 | N | C5 | C6 | 16.7° | 180.0° |
| C3 | N | C5 | N1 | 162.5° | 0.0° |
| N | C3 | C4 | H7 | 168.9° | 66.0° |
| N | C3 | C4 | H6 | 71.9° | 173.5° |
| N | C3 | H4 | H5 | 118.9° | 120.0° |
| C3 | N | C2 | H3 | 57.2° | 174.6° |
| C3 | N | C2 | H2 | 176.8° | 54.6° |
| C3 | C4 | C | H7 | 120.4° | 119.7° |
| C3 | C4 | C | H6 | 120.4° | 119.7° |
| C4 | C3 | N | C5 | 150.4° | 170.3° |
| C3 | C4 | H7 | H6 | 118.8° | 120.6° |
| C4 | C3 | H4 | H5 | 118.9° | 120.0° |
| C | C4 | H7 | H6 | 118.8° | 120.6° |
| C | C4 | C3 | H4 | 71.9° | 173.8° |
| C | C4 | C3 | H5 | 168.8° | 66.1° |
| C4 | C | C1 | H | 164.2° | 168.7° |
| C4 | C | C1 | H1 | 76.4° | 70.6° |
| N | C5 | C6 | N1 | 179.2° | 180.0° |
| N | C5 | C6 | C7 | 178.7° | 180.0° |
| N | C5 | N1 | C9 | 178.9° | 180.0° |
| N | C5 | C6 | H8 | 1.3° | 0.0° |
| C5 | N | C3 | H4 | 89.2° | 50.2° |
| C5 | N | C3 | H5 | 30.1° | 69.8° |
| C5 | N | C2 | H3 | 92.2° | 50.3° |
| C5 | N | C2 | H2 | 27.4° | 69.7° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | N1 | C9 | 0.3° | 0.0° |
| C5 | C6 | C7 | H9 | 179.6° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C5 | N1 | 0.5° | 0.0° |
| C6 | C7 | C8 | H10 | 179.8° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | N1 | 0.0° | 0.0° |
| C8 | C7 | C6 | H8 | 179.6° | 180.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C8 | C9 | N1 | H11 | 180.0° | 179.9° |
| C8 | C9 | N1 | C5 | 0.1° | 0.0° |
| C9 | C8 | C7 | H9 | 179.8° | 179.9° |
| N1 | C9 | C8 | H10 | 180.0° | 180.0° |
| N1 | C5 | C6 | H8 | 179.5° | 180.0° |
| C5 | N1 | C9 | H11 | 179.9° | 180.0° |
| H7 | C4 | C3 | H4 | 48.5° | 54.1° |
| H7 | C4 | C3 | H5 | 70.8° | 174.1° |
| H6 | C4 | C3 | H4 | 167.7° | 66.5° |
| H6 | C4 | C3 | H5 | 48.4° | 53.6° |
| H8 | C6 | C7 | H9 | 0.4° | 0.1° |
| H9 | C7 | C8 | H10 | 0.2° | 0.1° |
| H10 | C8 | C9 | H11 | 0.0° | 0.1° |
| H3 | C2 | C1 | H | 54.0° | 66.5° |
| H3 | C2 | C1 | H1 | 173.4° | 54.1° |
| H2 | C2 | C1 | H | 65.6° | 53.5° |
| H2 | C2 | C1 | H1 | 53.8° | 174.1° |
