A1IXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C5 | sing | 1.47Å | 1.52Å | |
| N4 | C3 | sing | 1.47Å | 1.51Å | |
| N4 | C9 | sing | 1.47Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C3 | C2 | sing | 1.53Å | 1.57Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | trip | 1.17Å | 1.20Å | |
| C10 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C7 | sing | 1.53Å | 1.55Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.05Å | 1.06Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N4 | C3 | 106.9° | 111.1° |
| C5 | N4 | C9 | 110.2° | 111.0° |
| N4 | C5 | C6 | 113.0° | 109.3° |
| N4 | C5 | H11 | 108.6° | 109.5° |
| N4 | C5 | H12 | 108.6° | 109.4° |
| C3 | N4 | C9 | 106.3° | 111.1° |
| N4 | C3 | C2 | 111.7° | 109.4° |
| N4 | C3 | H1 | 108.9° | 109.5° |
| N4 | C3 | H2 | 108.9° | 109.5° |
| N4 | C9 | C8 | 112.0° | 109.4° |
| N4 | C9 | H6 | 108.8° | 109.5° |
| N4 | C9 | H7 | 108.8° | 109.5° |
| C5 | C6 | C7 | 109.8° | 108.9° |
| C6 | C5 | H11 | 108.6° | 109.5° |
| C6 | C5 | H12 | 108.6° | 109.5° |
| C5 | C6 | H13 | 109.4° | 109.6° |
| C5 | C6 | H14 | 109.4° | 109.6° |
| C3 | C2 | C10 | 110.3° | 109.7° |
| C3 | C2 | C7 | 110.7° | 108.8° |
| C3 | C2 | O1 | 107.2° | 109.6° |
| C2 | C3 | H1 | 108.9° | 109.5° |
| C2 | C3 | H2 | 108.9° | 109.4° |
| C9 | C8 | C7 | 110.1° | 108.8° |
| C9 | C8 | H4 | 109.3° | 109.6° |
| C9 | C8 | H5 | 109.3° | 109.7° |
| C8 | C9 | H6 | 108.8° | 109.5° |
| C8 | C9 | H7 | 108.8° | 109.5° |
| C6 | C7 | C2 | 108.9° | 108.6° |
| C6 | C7 | C8 | 104.3° | 108.6° |
| C6 | C7 | H3 | 111.8° | 110.8° |
| C7 | C6 | H13 | 109.4° | 109.6° |
| C7 | C6 | H14 | 109.4° | 109.6° |
| C11 | C10 | C2 | 176.7° | 180.0° |
| C10 | C11 | H8 | 180.0° | 179.9° |
| C10 | C2 | C7 | 112.2° | 109.6° |
| C10 | C2 | O1 | 110.3° | 109.6° |
| C7 | C2 | O1 | 105.9° | 109.6° |
| C2 | C7 | C8 | 107.9° | 108.6° |
| C2 | C7 | H3 | 111.8° | 110.1° |
| C2 | O1 | H9 | 109.5° | 113.9° |
| C8 | C7 | H3 | 111.7° | 110.1° |
| C7 | C8 | H4 | 109.3° | 109.5° |
| C7 | C8 | H5 | 109.3° | 109.6° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.6° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N4 | C3 | C9 | 117.6° | 124.0° |
| N4 | C5 | C6 | H11 | 120.5° | 119.9° |
| N4 | C5 | C6 | H12 | 120.5° | 119.9° |
| C5 | N4 | C3 | C2 | 61.7° | 62.0° |
| C5 | N4 | C9 | C8 | 48.8° | 62.1° |
| N4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | N4 | C3 | H1 | 58.6° | 178.0° |
| C5 | N4 | C3 | H2 | 177.9° | 57.9° |
| C5 | N4 | C9 | H6 | 169.2° | 57.9° |
| C5 | N4 | C9 | H7 | 71.6° | 177.9° |
| N4 | C5 | H11 | H12 | 118.4° | 120.0° |
| N4 | C5 | C6 | H13 | 120.4° | 119.8° |
| N4 | C5 | C6 | H14 | 119.8° | 119.9° |
| C3 | N4 | C5 | C6 | 58.7° | 62.0° |
| N4 | C3 | C2 | H1 | 120.3° | 120.0° |
| N4 | C3 | C2 | H2 | 120.3° | 120.0° |
| C3 | N4 | C9 | C8 | 66.7° | 62.0° |
| N4 | C3 | C2 | C10 | 130.6° | 119.9° |
| N4 | C3 | C2 | C7 | 5.9° | 0.0° |
| N4 | C3 | C2 | O1 | 109.2° | 119.8° |
| N4 | C3 | H1 | H2 | 119.0° | 120.1° |
| C3 | N4 | C9 | H6 | 53.7° | 178.1° |
| C3 | N4 | C9 | H7 | 172.9° | 58.0° |
| C3 | N4 | C5 | H11 | 179.2° | 178.1° |
| C3 | N4 | C5 | H12 | 61.8° | 58.0° |
| C9 | N4 | C5 | C6 | 56.4° | 62.1° |
| C9 | N4 | C3 | C2 | 55.9° | 62.0° |
| N4 | C9 | C8 | H6 | 120.4° | 120.0° |
| N4 | C9 | C8 | H7 | 120.4° | 120.0° |
| N4 | C9 | C8 | C7 | 12.2° | 0.0° |
| C9 | N4 | C3 | H1 | 176.3° | 58.0° |
| C9 | N4 | C3 | H2 | 64.4° | 178.1° |
| N4 | C9 | C8 | H4 | 132.3° | 119.8° |
| N4 | C9 | C8 | H5 | 107.9° | 119.8° |
| N4 | C9 | H6 | H7 | 118.8° | 120.1° |
| C9 | N4 | C5 | H11 | 64.2° | 57.9° |
| C9 | N4 | C5 | H12 | 176.9° | 177.9° |
| C5 | C6 | C7 | H13 | 120.1° | 119.8° |
| C5 | C6 | C7 | H14 | 120.1° | 119.8° |
| C5 | C6 | C7 | C2 | 56.3° | 59.0° |
| C5 | C6 | C7 | C8 | 58.7° | 58.9° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| C6 | C5 | H11 | H12 | 118.4° | 120.1° |
| C5 | C6 | H13 | H14 | 119.8° | 120.3° |
| C3 | C2 | C7 | C6 | 53.3° | 59.0° |
| C3 | C2 | C10 | C11 | 23.0° | 88.4° |
| C3 | C2 | C10 | C7 | 123.9° | 119.4° |
| C3 | C2 | C10 | O1 | 118.3° | 120.3° |
| C3 | C2 | C7 | O1 | 115.9° | 119.8° |
| C3 | C2 | C7 | C8 | 59.4° | 59.0° |
| C2 | C3 | H1 | H2 | 119.0° | 120.0° |
| C3 | C2 | C7 | H3 | 177.4° | 179.6° |
| C3 | C2 | O1 | H9 | 180.0° | 60.7° |
| C9 | C8 | C7 | C6 | 66.4° | 58.9° |
| C9 | C8 | C7 | C2 | 49.3° | 59.0° |
| C9 | C8 | C7 | H4 | 120.1° | 119.8° |
| C9 | C8 | C7 | H5 | 120.1° | 119.9° |
| C9 | C8 | C7 | H3 | 172.7° | 179.6° |
| C9 | C8 | H4 | H5 | 119.7° | 120.4° |
| C8 | C9 | H6 | H7 | 118.8° | 120.0° |
| C6 | C7 | C2 | C10 | 70.4° | 61.0° |
| C6 | C7 | C2 | C8 | 112.6° | 117.9° |
| C6 | C7 | C2 | H3 | 124.1° | 121.4° |
| C6 | C7 | C2 | O1 | 169.1° | 178.8° |
| C6 | C7 | C8 | H3 | 121.0° | 121.4° |
| C6 | C7 | C8 | H4 | 173.5° | 60.9° |
| C6 | C7 | C8 | H5 | 53.7° | 178.9° |
| C7 | C6 | C5 | H11 | 120.2° | 119.9° |
| C7 | C6 | C5 | H12 | 120.8° | 120.0° |
| C7 | C6 | H13 | H14 | 119.8° | 120.3° |
| C11 | C10 | C2 | C7 | 147.0° | 31.0° |
| C11 | C10 | C2 | O1 | 95.2° | 151.3° |
| C10 | C2 | C7 | O1 | 120.4° | 120.2° |
| C10 | C2 | C7 | C8 | 177.0° | 178.9° |
| C10 | C2 | C3 | H1 | 10.3° | 120.1° |
| C10 | C2 | C3 | H2 | 109.0° | 0.1° |
| C10 | C2 | C7 | H3 | 53.7° | 60.4° |
| C2 | C10 | C11 | H8 | 63.5° | 172.1° |
| C10 | C2 | O1 | H9 | 59.9° | 59.7° |
| C2 | C7 | C8 | H3 | 123.3° | 120.7° |
| C7 | C2 | C3 | H1 | 114.5° | 120.0° |
| C7 | C2 | C3 | H2 | 126.2° | 120.0° |
| C2 | C7 | C8 | H4 | 70.8° | 178.8° |
| C2 | C7 | C8 | H5 | 169.4° | 60.9° |
| C7 | C2 | O1 | H9 | 61.8° | 180.0° |
| C2 | C7 | C6 | H13 | 176.4° | 60.8° |
| C2 | C7 | C6 | H14 | 63.8° | 178.8° |
| O1 | C2 | C7 | C8 | 56.5° | 60.8° |
| O1 | C2 | C3 | H1 | 130.5° | 0.2° |
| O1 | C2 | C3 | H2 | 11.1° | 120.2° |
| O1 | C2 | C7 | H3 | 66.8° | 59.8° |
| C7 | C8 | H4 | H5 | 119.7° | 120.2° |
| C7 | C8 | C9 | H6 | 108.2° | 119.9° |
| C7 | C8 | C9 | H7 | 132.6° | 120.1° |
| C8 | C7 | C6 | H13 | 61.3° | 178.8° |
| C8 | C7 | C6 | H14 | 178.8° | 60.9° |
| H3 | C7 | C8 | H4 | 52.6° | 60.5° |
| H3 | C7 | C8 | H5 | 67.3° | 59.7° |
| H3 | C7 | C6 | H13 | 59.6° | 60.2° |
| H3 | C7 | C6 | H14 | 60.3° | 60.1° |
| H4 | C8 | C9 | H6 | 11.9° | 0.2° |
| H4 | C8 | C9 | H7 | 107.3° | 120.2° |
| H5 | C8 | C9 | H6 | 131.7° | 120.2° |
| H5 | C8 | C9 | H7 | 12.5° | 0.2° |
| H11 | C5 | C6 | H13 | 0.2° | 120.3° |
| H11 | C5 | C6 | H14 | 119.7° | 0.1° |
| H12 | C5 | C6 | H13 | 119.1° | 0.2° |
| H12 | C5 | C6 | H14 | 0.8° | 120.2° |
