A1A3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.53Å | 1.53Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C2 | N | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C2 | sing | 1.53Å | 1.49Å | |
| C5 | C1 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 108.7° | 109.5° |
| C | C1 | C5 | 115.1° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C | C1 | H3 | 105.2° | 109.5° |
| C1 | N | C2 | 117.5° | 111.0° |
| N | C1 | C5 | 115.9° | 109.4° |
| N | C1 | H3 | 105.7° | 109.5° |
| C1 | N | H4 | 107.4° | 111.0° |
| N | C2 | C3 | 119.2° | 117.5° |
| N | C2 | C4 | 118.0° | 117.5° |
| C2 | N | H4 | 107.4° | 111.0° |
| N | C2 | H5 | 116.1° | 115.6° |
| C2 | C3 | C4 | 59.9° | 60.0° |
| C3 | C2 | C4 | 60.2° | 60.0° |
| C3 | C2 | H5 | 115.9° | 117.5° |
| C2 | C3 | H7 | 120.0° | 117.5° |
| C2 | C3 | H6 | 120.0° | 117.5° |
| C3 | C4 | C2 | 60.0° | 60.0° |
| C3 | C4 | H9 | 120.0° | 117.5° |
| C3 | C4 | H8 | 120.0° | 117.5° |
| C4 | C3 | H7 | 120.0° | 117.5° |
| C4 | C3 | H6 | 120.0° | 117.5° |
| C2 | C4 | H9 | 120.0° | 117.5° |
| C2 | C4 | H8 | 120.0° | 117.5° |
| C4 | C2 | H5 | 115.9° | 117.5° |
| C1 | C5 | C6 | 122.5° | 120.4° |
| C1 | C5 | C9 | 120.5° | 120.4° |
| C5 | C1 | H3 | 105.1° | 109.4° |
| C5 | C6 | C7 | 119.9° | 118.4° |
| C6 | C5 | C9 | 116.7° | 119.2° |
| C5 | C6 | H10 | 120.0° | 120.8° |
| C6 | C7 | C8 | 118.4° | 119.2° |
| C7 | C6 | H10 | 120.0° | 120.8° |
| C6 | C7 | H11 | 120.8° | 120.4° |
| C7 | C8 | N1 | 123.3° | 120.8° |
| C8 | C7 | H11 | 120.8° | 120.4° |
| C7 | C8 | H12 | 118.4° | 119.6° |
| C8 | N1 | C9 | 117.0° | 121.8° |
| N1 | C8 | H12 | 118.3° | 119.6° |
| N1 | C9 | C5 | 124.5° | 120.7° |
| N1 | C9 | H13 | 117.8° | 119.7° |
| C5 | C9 | H13 | 117.7° | 119.6° |
| H9 | C4 | H8 | 109.5° | 115.5° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H7 | C3 | H6 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C5 | 131.5° | 120.0° |
| C | C1 | N | H3 | 112.5° | 120.0° |
| C | C1 | N | C2 | 127.1° | 85.0° |
| C | C1 | C5 | H3 | 115.2° | 120.1° |
| C | C1 | C5 | C6 | 57.6° | 100.0° |
| C | C1 | C5 | C9 | 116.3° | 80.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 119.9° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C | C1 | N | H4 | 6.0° | 151.1° |
| C1 | N | C2 | H4 | 121.2° | 123.9° |
| C1 | N | C2 | C3 | 72.5° | 136.4° |
| C1 | N | C2 | C4 | 142.1° | 155.0° |
| N | C1 | C5 | H3 | 116.3° | 119.9° |
| N | C1 | C5 | C6 | 70.8° | 140.0° |
| N | C1 | C5 | C9 | 115.3° | 40.0° |
| N | C1 | C | H | 180.0° | 180.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| N | C1 | C | H1 | 60.0° | 60.0° |
| C1 | N | C2 | H5 | 73.7° | 9.3° |
| N | C2 | C3 | C4 | 107.4° | 107.5° |
| N | C2 | C3 | H5 | 146.3° | 145.0° |
| N | C2 | C4 | H5 | 144.3° | 145.1° |
| C2 | N | C1 | C5 | 4.4° | 154.9° |
| N | C2 | C4 | H9 | 0.1° | 145.0° |
| N | C2 | C4 | H8 | 141.1° | 0.1° |
| C2 | N | C1 | H3 | 120.4° | 35.0° |
| N | C2 | C3 | H7 | 2.0° | 145.0° |
| N | C2 | C3 | H6 | 143.1° | 0.0° |
| C2 | C3 | C4 | H7 | 109.4° | 107.5° |
| C2 | C3 | C4 | H6 | 109.4° | 107.5° |
| C3 | C2 | C4 | H5 | 106.3° | 107.5° |
| C3 | C2 | C4 | H9 | 109.4° | 107.5° |
| C3 | C2 | C4 | H8 | 109.5° | 107.5° |
| C3 | C2 | N | H4 | 166.3° | 99.7° |
| C2 | C3 | H7 | H6 | 144.8° | 145.7° |
| C3 | C4 | H9 | H8 | 144.8° | 145.7° |
| C4 | C3 | H7 | H6 | 144.8° | 145.7° |
| C2 | C4 | H9 | H8 | 144.8° | 145.7° |
| C4 | C2 | N | H4 | 96.7° | 31.1° |
| C1 | C5 | C6 | C9 | 174.2° | 180.0° |
| C1 | C5 | C6 | C7 | 170.3° | 180.0° |
| C1 | C5 | C9 | N1 | 170.8° | 180.0° |
| C1 | C5 | C6 | H10 | 9.7° | 0.1° |
| C5 | C1 | C | H | 48.1° | 60.0° |
| C5 | C1 | C | H2 | 168.1° | 180.0° |
| C5 | C1 | C | H1 | 71.9° | 60.0° |
| C5 | C1 | N | H4 | 125.5° | 31.0° |
| C1 | C5 | C9 | H13 | 9.2° | 0.1° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.8° | 0.1° |
| C6 | C5 | C9 | N1 | 3.4° | 0.0° |
| C5 | C6 | C7 | H11 | 178.2° | 180.0° |
| C6 | C5 | C1 | H3 | 172.9° | 20.1° |
| C6 | C5 | C9 | H13 | 176.6° | 180.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | N1 | 1.1° | 0.0° |
| C7 | C6 | C5 | C9 | 3.9° | 0.1° |
| C6 | C7 | C8 | H12 | 178.9° | 179.9° |
| C7 | C8 | N1 | H12 | 180.0° | 179.9° |
| C7 | C8 | N1 | C9 | 1.6° | 0.1° |
| C8 | C7 | C6 | H10 | 178.2° | 179.9° |
| C8 | N1 | C9 | C5 | 0.7° | 0.0° |
| N1 | C8 | C7 | H11 | 178.9° | 180.0° |
| C8 | N1 | C9 | H13 | 179.3° | 179.9° |
| N1 | C9 | C5 | H13 | 180.0° | 180.0° |
| C9 | N1 | C8 | H12 | 178.3° | 180.0° |
| C9 | C5 | C6 | H10 | 176.1° | 179.9° |
| C9 | C5 | C1 | H3 | 1.1° | 159.9° |
| H9 | C4 | C2 | H5 | 144.2° | 0.1° |
| H9 | C4 | C3 | H7 | 0.0° | 0.0° |
| H9 | C4 | C3 | H6 | 141.1° | 145.0° |
| H8 | C4 | C2 | H5 | 3.2° | 145.0° |
| H8 | C4 | C3 | H7 | 141.1° | 145.0° |
| H8 | C4 | C3 | H6 | 0.0° | 0.0° |
| H10 | C6 | C7 | H11 | 1.8° | 0.1° |
| H11 | C7 | C8 | H12 | 1.1° | 0.1° |
| H | C | H2 | H1 | 120.0° | 120.0° |
| H | C | C1 | H3 | 67.2° | 60.0° |
| H2 | C | C1 | H3 | 52.9° | 60.0° |
| H1 | C | C1 | H3 | 172.9° | 180.0° |
| H3 | C1 | N | H4 | 118.4° | 88.9° |
| H4 | N | C2 | H5 | 47.5° | 114.6° |
| H5 | C2 | C3 | H7 | 144.3° | 0.0° |
| H5 | C2 | C3 | H6 | 3.1° | 145.0° |
