A1DO6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.36Å | |
| C1 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| N4 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | O1 | doub | 1.22Å | 1.24Å | |
| C3 | N5 | sing | 1.35Å | 1.36Å | |
| N5 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.54Å | 1.51Å | |
| C5 | C6 | sing | 1.55Å | 1.49Å | |
| C6 | C7 | sing | 1.55Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 123.4° | 126.8° |
| N1 | C1 | C2 | 130.5° | 126.8° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N2 | N3 | 109.3° | 106.9° |
| N2 | C1 | C2 | 106.1° | 106.4° |
| C1 | N2 | H3 | 125.4° | 126.6° |
| N2 | N3 | N4 | 109.0° | 108.9° |
| N3 | N2 | H3 | 125.3° | 126.5° |
| N3 | N4 | C2 | 109.0° | 109.8° |
| N4 | C2 | C3 | 123.1° | 126.0° |
| N4 | C2 | C1 | 106.6° | 108.0° |
| C2 | C3 | O1 | 119.2° | 120.0° |
| C2 | C3 | N5 | 119.9° | 120.0° |
| C3 | C2 | C1 | 130.3° | 126.0° |
| O1 | C3 | N5 | 120.8° | 120.0° |
| C3 | N5 | C4 | 127.5° | 125.7° |
| C3 | N5 | C7 | 122.1° | 125.6° |
| N5 | C4 | C5 | 103.6° | 107.3° |
| C4 | N5 | C7 | 110.3° | 108.7° |
| N5 | C4 | H4 | 110.9° | 109.9° |
| N5 | C4 | H5 | 110.9° | 109.9° |
| C4 | C5 | C6 | 103.8° | 102.9° |
| C5 | C4 | H4 | 110.9° | 109.9° |
| C5 | C4 | H5 | 110.9° | 109.9° |
| C4 | C5 | H6 | 110.8° | 110.7° |
| C4 | C5 | H7 | 110.9° | 110.7° |
| C5 | C6 | C7 | 103.2° | 101.5° |
| C6 | C5 | H6 | 110.9° | 110.7° |
| C6 | C5 | H7 | 110.9° | 110.7° |
| C5 | C6 | H8 | 111.0° | 111.0° |
| C5 | C6 | H9 | 111.0° | 111.1° |
| C6 | C7 | N5 | 103.1° | 104.7° |
| C7 | C6 | H8 | 111.0° | 111.1° |
| C7 | C6 | H9 | 111.0° | 110.9° |
| C6 | C7 | H10 | 111.0° | 110.4° |
| C6 | C7 | H11 | 111.0° | 110.4° |
| N5 | C7 | H10 | 111.1° | 110.4° |
| N5 | C7 | H11 | 111.0° | 110.4° |
| H1 | N1 | H2 | 109.4° | 120.0° |
| H4 | C4 | H5 | 109.4° | 110.0° |
| H6 | C5 | H7 | 109.5° | 110.8° |
| H8 | C6 | H9 | 109.5° | 111.0° |
| H10 | C7 | H11 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C2 | 179.1° | 179.8° |
| N1 | C1 | N2 | N3 | 179.4° | 180.0° |
| N1 | C1 | C2 | N4 | 179.2° | 179.9° |
| N1 | C1 | C2 | C3 | 1.6° | 0.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C1 | N2 | H3 | 0.6° | 0.1° |
| C1 | N2 | N3 | H3 | 180.0° | 179.9° |
| C1 | N2 | N3 | N4 | 0.2° | 0.0° |
| N2 | C1 | C2 | N4 | 0.2° | 0.4° |
| N2 | C1 | C2 | C3 | 177.4° | 179.8° |
| N2 | C1 | N1 | H1 | 180.0° | 0.0° |
| N2 | C1 | N1 | H2 | 60.0° | 179.7° |
| N2 | N3 | N4 | C2 | 0.0° | 0.3° |
| N3 | N2 | C1 | C2 | 0.2° | 0.2° |
| N3 | N4 | C2 | C3 | 177.7° | 179.7° |
| N3 | N4 | C2 | C1 | 0.1° | 0.4° |
| N4 | N3 | N2 | H3 | 179.8° | 180.0° |
| N4 | C2 | C3 | C1 | 177.3° | 179.9° |
| N4 | C2 | C3 | O1 | 166.0° | 179.8° |
| N4 | C2 | C3 | N5 | 18.1° | 0.2° |
| C2 | C3 | O1 | N5 | 175.9° | 180.0° |
| C2 | C3 | N5 | C4 | 12.8° | 180.0° |
| C2 | C3 | N5 | C7 | 167.7° | 0.3° |
| O1 | C3 | N5 | C4 | 171.3° | 0.0° |
| O1 | C3 | C2 | C1 | 16.7° | 0.0° |
| O1 | C3 | N5 | C7 | 8.1° | 179.7° |
| C3 | N5 | C4 | C7 | 179.5° | 179.7° |
| C3 | N5 | C4 | C5 | 173.0° | 179.0° |
| C3 | N5 | C7 | C6 | 162.5° | 155.9° |
| N5 | C3 | C2 | C1 | 159.2° | 180.0° |
| C3 | N5 | C4 | H4 | 53.9° | 59.6° |
| C3 | N5 | C4 | H5 | 68.0° | 61.6° |
| C3 | N5 | C7 | H10 | 78.5° | 85.3° |
| C3 | N5 | C7 | H11 | 43.5° | 37.1° |
| N5 | C4 | C5 | H4 | 119.1° | 119.4° |
| N5 | C4 | C5 | H5 | 119.1° | 119.4° |
| N5 | C4 | C5 | C6 | 29.4° | 22.2° |
| C4 | N5 | C7 | C6 | 17.1° | 24.4° |
| N5 | C4 | H4 | H5 | 122.8° | 121.1° |
| N5 | C4 | C5 | H6 | 89.7° | 140.6° |
| N5 | C4 | C5 | H7 | 148.5° | 96.1° |
| C4 | N5 | C7 | H10 | 101.9° | 94.4° |
| C4 | N5 | C7 | H11 | 136.0° | 143.2° |
| C4 | C5 | C6 | H6 | 119.1° | 118.4° |
| C4 | C5 | C6 | H7 | 119.1° | 118.3° |
| C4 | C5 | C6 | C7 | 40.3° | 35.6° |
| C5 | C4 | N5 | C7 | 7.5° | 1.3° |
| C5 | C4 | H4 | H5 | 122.7° | 121.1° |
| C4 | C5 | H6 | H7 | 122.6° | 123.3° |
| C4 | C5 | C6 | H8 | 159.3° | 82.5° |
| C4 | C5 | C6 | H9 | 78.7° | 153.6° |
| C5 | C6 | C7 | H8 | 119.0° | 118.0° |
| C5 | C6 | C7 | H9 | 119.0° | 118.0° |
| C5 | C6 | C7 | N5 | 35.1° | 37.2° |
| C6 | C5 | C4 | H4 | 148.5° | 97.2° |
| C6 | C5 | C4 | H5 | 89.7° | 141.6° |
| C6 | C5 | H6 | H7 | 122.7° | 123.2° |
| C5 | C6 | H8 | H9 | 122.9° | 124.0° |
| C5 | C6 | C7 | H10 | 83.9° | 81.6° |
| C5 | C6 | C7 | H11 | 154.0° | 156.0° |
| C6 | C7 | N5 | H10 | 119.0° | 118.8° |
| C6 | C7 | N5 | H11 | 119.0° | 118.8° |
| C7 | C6 | C5 | H6 | 78.7° | 154.0° |
| C7 | C6 | C5 | H7 | 159.4° | 82.7° |
| C7 | C6 | H8 | H9 | 122.9° | 123.9° |
| C6 | C7 | H10 | H11 | 123.0° | 122.3° |
| C2 | C1 | N1 | H1 | 1.1° | 179.7° |
| C2 | C1 | N1 | H2 | 121.1° | 0.6° |
| C2 | C1 | N2 | H3 | 179.7° | 179.7° |
| C7 | N5 | C4 | H4 | 126.6° | 120.7° |
| C7 | N5 | C4 | H5 | 111.6° | 118.1° |
| N5 | C7 | C6 | H8 | 154.1° | 80.8° |
| N5 | C7 | C6 | H9 | 83.9° | 155.3° |
| N5 | C7 | H10 | H11 | 123.0° | 122.3° |
| H4 | C4 | C5 | H6 | 29.4° | 21.1° |
| H4 | C4 | C5 | H7 | 92.4° | 144.5° |
| H5 | C4 | C5 | H6 | 151.2° | 100.0° |
| H5 | C4 | C5 | H7 | 29.4° | 23.3° |
| H6 | C5 | C6 | H8 | 40.2° | 35.9° |
| H6 | C5 | C6 | H9 | 162.3° | 88.1° |
| H7 | C5 | C6 | H8 | 81.6° | 159.2° |
| H7 | C5 | C6 | H9 | 40.4° | 35.2° |
| H8 | C6 | C7 | H10 | 35.1° | 160.4° |
| H8 | C6 | C7 | H11 | 87.0° | 38.0° |
| H9 | C6 | C7 | H10 | 157.1° | 36.5° |
| H9 | C6 | C7 | H11 | 35.0° | 85.9° |
