A1A3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.46Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | N | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 127.7° | 126.1° |
| C | N | N3 | 120.0° | 126.0° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| N | C1 | C2 | 107.0° | 107.7° |
| C1 | N | N3 | 112.4° | 107.9° |
| N | C1 | H3 | 126.5° | 126.1° |
| C1 | C2 | C3 | 127.6° | 126.0° |
| C1 | C2 | C8 | 103.7° | 107.9° |
| C2 | C1 | H3 | 126.5° | 126.2° |
| C2 | C3 | N1 | 113.1° | 109.5° |
| C3 | C2 | C8 | 128.6° | 126.1° |
| C2 | C3 | H5 | 108.5° | 109.5° |
| C2 | C3 | H4 | 108.6° | 109.5° |
| C3 | N1 | C4 | 111.4° | 111.0° |
| C3 | N1 | C7 | 111.7° | 111.0° |
| N1 | C3 | H5 | 108.6° | 109.5° |
| N1 | C3 | H4 | 108.6° | 109.5° |
| N1 | C4 | C5 | 109.4° | 109.3° |
| C4 | N1 | C7 | 108.7° | 110.9° |
| N1 | C4 | H7 | 109.5° | 109.4° |
| N1 | C4 | H6 | 109.5° | 109.5° |
| C4 | C5 | N2 | 110.7° | 109.4° |
| C5 | C4 | H7 | 109.5° | 109.5° |
| C5 | C4 | H6 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.2° | 109.5° |
| C4 | C5 | H9 | 109.2° | 109.5° |
| C5 | N2 | C6 | 111.4° | 110.9° |
| N2 | C5 | H8 | 109.1° | 109.5° |
| N2 | C5 | H9 | 109.2° | 109.5° |
| C5 | N2 | H17 | 109.0° | 111.0° |
| N2 | C6 | C7 | 111.4° | 109.4° |
| N2 | C6 | H12 | 109.0° | 109.5° |
| N2 | C6 | H11 | 109.0° | 109.5° |
| C6 | N2 | H17 | 109.0° | 111.0° |
| C6 | C7 | N1 | 107.1° | 109.4° |
| C7 | C6 | H12 | 109.0° | 109.5° |
| C7 | C6 | H11 | 109.0° | 109.5° |
| C6 | C7 | H13 | 110.1° | 109.5° |
| C6 | C7 | H14 | 110.0° | 109.5° |
| N1 | C7 | H13 | 110.1° | 109.5° |
| N1 | C7 | H14 | 110.1° | 109.5° |
| C2 | C8 | N3 | 112.4° | 108.2° |
| C2 | C8 | H15 | 123.8° | 125.8° |
| C8 | N3 | N | 104.5° | 108.2° |
| N3 | C8 | H15 | 123.8° | 125.9° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H12 | C6 | H11 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.4° |
| H5 | C3 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N3 | 179.9° | 180.0° |
| C | N | C1 | C2 | 179.2° | 180.0° |
| C | N | N3 | C8 | 178.9° | 180.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H2 | H | 120.0° | 120.0° |
| C | N | C1 | H3 | 0.8° | 0.0° |
| N | C1 | C2 | H3 | 180.0° | 180.0° |
| N | C1 | C2 | C3 | 177.7° | 180.0° |
| N | C1 | C2 | C8 | 0.3° | 0.0° |
| C1 | N | N3 | C8 | 1.1° | 0.0° |
| C1 | N | C | H1 | 179.9° | 90.1° |
| C1 | N | C | H2 | 59.9° | 30.0° |
| C1 | N | C | H | 60.0° | 149.9° |
| C1 | C2 | C3 | C8 | 176.9° | 180.0° |
| C1 | C2 | C3 | N1 | 99.0° | 90.0° |
| C1 | C2 | C8 | N3 | 0.5° | 0.0° |
| C2 | C1 | N | N3 | 0.9° | 0.0° |
| C1 | C2 | C8 | H15 | 179.6° | 180.0° |
| C1 | C2 | C3 | H5 | 140.5° | 150.0° |
| C1 | C2 | C3 | H4 | 21.6° | 30.1° |
| C2 | C3 | N1 | H5 | 120.5° | 120.0° |
| C2 | C3 | N1 | H4 | 120.5° | 120.0° |
| C2 | C3 | N1 | C4 | 83.6° | 169.9° |
| C2 | C3 | N1 | C7 | 154.6° | 66.2° |
| C3 | C2 | C8 | N3 | 177.0° | 180.0° |
| C3 | C2 | C8 | H15 | 3.0° | 0.1° |
| C3 | C2 | C1 | H3 | 2.2° | 0.0° |
| C2 | C3 | H5 | H4 | 118.4° | 120.0° |
| C3 | N1 | C4 | C7 | 123.5° | 123.9° |
| C3 | N1 | C4 | C5 | 172.1° | 176.8° |
| C3 | N1 | C7 | C6 | 171.9° | 176.8° |
| N1 | C3 | C2 | C8 | 77.9° | 90.0° |
| C3 | N1 | C4 | H7 | 67.9° | 63.3° |
| C3 | N1 | C4 | H6 | 52.2° | 56.8° |
| C3 | N1 | C7 | H13 | 68.4° | 56.8° |
| C3 | N1 | C7 | H14 | 52.3° | 63.2° |
| N1 | C3 | H5 | H4 | 118.4° | 120.0° |
| N1 | C4 | C5 | H7 | 120.0° | 119.9° |
| N1 | C4 | C5 | H6 | 120.0° | 120.0° |
| N1 | C4 | C5 | N2 | 57.4° | 58.4° |
| C4 | N1 | C7 | C6 | 64.7° | 59.3° |
| N1 | C4 | H7 | H6 | 120.0° | 120.1° |
| N1 | C4 | C5 | H8 | 177.6° | 178.3° |
| N1 | C4 | C5 | H9 | 62.8° | 61.6° |
| C4 | N1 | C7 | H13 | 54.9° | 179.3° |
| C4 | N1 | C7 | H14 | 175.6° | 60.7° |
| C4 | N1 | C3 | H5 | 155.8° | 49.9° |
| C4 | N1 | C3 | H4 | 36.9° | 70.0° |
| C4 | C5 | N2 | H8 | 120.2° | 120.0° |
| C4 | C5 | N2 | H9 | 120.2° | 120.0° |
| C4 | C5 | N2 | C6 | 52.3° | 59.3° |
| C5 | C4 | N1 | C7 | 64.4° | 59.3° |
| C5 | C4 | H7 | H6 | 120.0° | 120.1° |
| C4 | C5 | H8 | H9 | 119.4° | 120.1° |
| C4 | C5 | N2 | H17 | 68.0° | 64.6° |
| C5 | N2 | C6 | H17 | 120.3° | 123.9° |
| C5 | N2 | C6 | C7 | 54.5° | 59.3° |
| N2 | C5 | C4 | H7 | 62.6° | 61.5° |
| N2 | C5 | C4 | H6 | 177.4° | 178.4° |
| N2 | C5 | H8 | H9 | 119.4° | 120.0° |
| C5 | N2 | C6 | H12 | 174.8° | 60.7° |
| C5 | N2 | C6 | H11 | 65.8° | 179.3° |
| N2 | C6 | C7 | H12 | 120.3° | 120.0° |
| N2 | C6 | C7 | H11 | 120.3° | 120.0° |
| N2 | C6 | C7 | N1 | 59.9° | 58.4° |
| C6 | N2 | C5 | H8 | 172.5° | 179.3° |
| C6 | N2 | C5 | H9 | 67.9° | 60.7° |
| N2 | C6 | H12 | H11 | 119.1° | 120.0° |
| N2 | C6 | C7 | H13 | 59.7° | 178.4° |
| N2 | C6 | C7 | H14 | 179.6° | 61.6° |
| C6 | C7 | N1 | H13 | 119.6° | 120.0° |
| C6 | C7 | N1 | H14 | 119.6° | 120.0° |
| C7 | C6 | H12 | H11 | 119.2° | 120.1° |
| C6 | C7 | H13 | H14 | 121.1° | 120.0° |
| C7 | C6 | N2 | H17 | 65.8° | 64.6° |
| C7 | N1 | C4 | H7 | 55.6° | 60.6° |
| C7 | N1 | C4 | H6 | 175.7° | 179.3° |
| N1 | C7 | C6 | H12 | 179.8° | 61.6° |
| N1 | C7 | C6 | H11 | 60.3° | 178.4° |
| N1 | C7 | H13 | H14 | 121.1° | 120.1° |
| C7 | N1 | C3 | H5 | 34.1° | 173.8° |
| C7 | N1 | C3 | H4 | 84.9° | 53.8° |
| C2 | C8 | N3 | H15 | 180.0° | 179.9° |
| C2 | C8 | N3 | N | 0.9° | 0.0° |
| C8 | C2 | C1 | H3 | 179.7° | 179.9° |
| C8 | C2 | C3 | H5 | 42.6° | 30.0° |
| C8 | C2 | C3 | H4 | 161.6° | 150.0° |
| N | N3 | C8 | H15 | 179.1° | 180.0° |
| N3 | N | C | H1 | 0.0° | 90.0° |
| N3 | N | C | H2 | 120.0° | 150.0° |
| N3 | N | C | H | 120.0° | 30.0° |
| N3 | N | C1 | H3 | 179.1° | 180.0° |
| H7 | C4 | C5 | H8 | 57.6° | 58.5° |
| H7 | C4 | C5 | H9 | 177.2° | 178.5° |
| H6 | C4 | C5 | H8 | 62.4° | 61.6° |
| H6 | C4 | C5 | H9 | 57.2° | 58.4° |
| H8 | C5 | N2 | H17 | 52.2° | 55.4° |
| H9 | C5 | N2 | H17 | 171.8° | 175.4° |
| H12 | C6 | C7 | H13 | 60.6° | 58.4° |
| H12 | C6 | C7 | H14 | 60.2° | 178.4° |
| H12 | C6 | N2 | H17 | 54.5° | 175.5° |
| H11 | C6 | C7 | H13 | 180.0° | 61.6° |
| H11 | C6 | C7 | H14 | 59.3° | 58.4° |
| H11 | C6 | N2 | H17 | 173.9° | 55.5° |
| H1 | C | H2 | H | 120.0° | 120.0° |
