ALI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.55Å | |
| C1 | C5 | sing | 1.54Å | 1.53Å | |
| C1 | O7 | sing | 1.45Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N2 | sing | 1.47Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | HA | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C7 | N2 | doub | 1.30Å | 1.32Å | |
| C7 | N7 | sing | 1.36Å | 1.34Å | |
| C7 | O7 | sing | 1.35Å | 1.36Å | |
| C8 | N7 | doub | 1.29Å | 1.32Å | |
| C8 | H8C1 | sing | 1.08Å | 1.06Å | |
| C8 | H8C2 | sing | 1.08Å | 1.06Å | |
| O3 | HB | sing | 0.97Å | 0.99Å | |
| O4 | H4 | sing | 0.97Å | 0.99Å | |
| O6 | H6 | sing | 0.97Å | 0.99Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 103.1° | 104.6° |
| C2 | C1 | O7 | 105.3° | 100.4° |
| C2 | C1 | H1 | 116.0° | 114.7° |
| C1 | C2 | C3 | 106.0° | 106.0° |
| C1 | C2 | N2 | 102.4° | 102.4° |
| C1 | C2 | H2 | 116.7° | 112.7° |
| C5 | C1 | O7 | 109.7° | 108.1° |
| C5 | C1 | H1 | 112.1° | 114.1° |
| C1 | C5 | C4 | 108.6° | 106.3° |
| C1 | C5 | C6 | 113.0° | 110.1° |
| C1 | C5 | H5 | 109.1° | 110.1° |
| O7 | C1 | H1 | 110.1° | 113.7° |
| C1 | O7 | C7 | 106.4° | 107.9° |
| C3 | C2 | N2 | 111.5° | 110.1° |
| C3 | C2 | H2 | 108.4° | 112.4° |
| C2 | C3 | C4 | 105.1° | 107.5° |
| C2 | C3 | O3 | 109.6° | 110.0° |
| C2 | C3 | H3 | 112.3° | 109.8° |
| N2 | C2 | H2 | 111.7° | 112.5° |
| C2 | N2 | C7 | 110.5° | 108.4° |
| C4 | C3 | O3 | 109.6° | 109.9° |
| C4 | C3 | H3 | 112.2° | 109.9° |
| C3 | C4 | C5 | 99.2° | 107.2° |
| C3 | C4 | O4 | 116.4° | 110.0° |
| C3 | C4 | HA | 112.4° | 109.9° |
| O3 | C3 | H3 | 108.0° | 109.8° |
| C3 | O3 | HB | 109.5° | 106.8° |
| C5 | C4 | O4 | 110.9° | 109.8° |
| C5 | C4 | HA | 117.7° | 109.9° |
| C4 | C5 | C6 | 113.5° | 110.1° |
| C4 | C5 | H5 | 108.6° | 110.2° |
| O4 | C4 | HA | 101.0° | 109.9° |
| C4 | O4 | H4 | 109.5° | 106.8° |
| C6 | C5 | H5 | 103.8° | 110.0° |
| C5 | C6 | O6 | 109.8° | 109.5° |
| C5 | C6 | H6C1 | 109.4° | 109.4° |
| C5 | C6 | H6C2 | 109.3° | 109.5° |
| O6 | C6 | H6C1 | 109.4° | 109.5° |
| O6 | C6 | H6C2 | 109.2° | 109.5° |
| C6 | O6 | H6 | 109.5° | 106.8° |
| H6C1 | C6 | H6C2 | 109.7° | 109.5° |
| N2 | C7 | N7 | 122.7° | 123.2° |
| N2 | C7 | O7 | 114.7° | 113.7° |
| N7 | C7 | O7 | 122.6° | 123.1° |
| C7 | N7 | C8 | 120.7° | 120.0° |
| N7 | C8 | H8C1 | 120.0° | 120.0° |
| N7 | C8 | H8C2 | 120.0° | 120.0° |
| H8C1 | C8 | H8C2 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | O7 | 111.8° | 106.4° |
| C2 | C1 | C5 | H1 | 125.6° | 126.1° |
| C2 | C1 | O7 | H1 | 125.8° | 123.0° |
| C1 | C2 | C3 | N2 | 110.6° | 110.1° |
| C1 | C2 | C3 | H2 | 126.1° | 123.6° |
| C1 | C2 | N2 | H2 | 125.7° | 121.3° |
| C1 | C2 | C3 | C4 | 30.7° | 16.9° |
| C1 | C2 | C3 | O3 | 148.4° | 102.7° |
| C1 | C2 | C3 | H3 | 91.6° | 136.4° |
| C2 | C1 | C5 | C4 | 20.4° | 28.2° |
| C2 | C1 | C5 | C6 | 147.3° | 147.4° |
| C2 | C1 | C5 | H5 | 97.9° | 91.1° |
| C1 | C2 | N2 | C7 | 5.1° | 15.8° |
| C2 | C1 | O7 | C7 | 8.8° | 25.6° |
| C5 | C1 | O7 | H1 | 123.8° | 127.8° |
| C5 | C1 | C2 | C3 | 6.4° | 27.7° |
| C5 | C1 | C2 | N2 | 123.3° | 87.7° |
| C5 | C1 | C2 | H2 | 114.4° | 151.1° |
| C1 | C5 | C4 | C3 | 38.4° | 18.1° |
| C1 | C5 | C4 | C6 | 126.6° | 119.2° |
| C1 | C5 | C4 | H5 | 118.6° | 119.3° |
| C1 | C5 | C4 | O4 | 161.3° | 137.7° |
| C1 | C5 | C4 | HA | 83.0° | 101.3° |
| C1 | C5 | C6 | H5 | 118.0° | 121.5° |
| C1 | C5 | C6 | O6 | 63.2° | 179.2° |
| C1 | C5 | C6 | H6C1 | 56.8° | 60.8° |
| C1 | C5 | C6 | H6C2 | 177.0° | 59.1° |
| C5 | C1 | O7 | C7 | 119.2° | 83.7° |
| O7 | C1 | C2 | C3 | 108.6° | 139.7° |
| O7 | C1 | C2 | N2 | 8.3° | 24.2° |
| O7 | C1 | C2 | H2 | 130.6° | 96.9° |
| O7 | C1 | C5 | C4 | 132.2° | 134.6° |
| O7 | C1 | C5 | C6 | 100.9° | 106.2° |
| O7 | C1 | C5 | H5 | 14.0° | 15.2° |
| C1 | O7 | C7 | N2 | 6.1° | 17.9° |
| C1 | O7 | C7 | N7 | 173.0° | 162.2° |
| H1 | C1 | C2 | C3 | 129.4° | 98.0° |
| H1 | C1 | C2 | N2 | 113.7° | 146.5° |
| H1 | C1 | C2 | H2 | 8.6° | 25.4° |
| H1 | C1 | C5 | C4 | 105.2° | 97.9° |
| H1 | C1 | C5 | C6 | 21.7° | 21.3° |
| H1 | C1 | C5 | H5 | 136.6° | 142.8° |
| H1 | C1 | O7 | C7 | 117.0° | 148.6° |
| C3 | C2 | N2 | H2 | 121.4° | 126.3° |
| C2 | C3 | C4 | O3 | 117.7° | 119.6° |
| C2 | C3 | C4 | H3 | 122.3° | 119.5° |
| C2 | C3 | O3 | H3 | 122.6° | 120.9° |
| C2 | C3 | C4 | C5 | 41.4° | 0.7° |
| C2 | C3 | C4 | O4 | 160.3° | 120.1° |
| C2 | C3 | C4 | HA | 83.8° | 118.8° |
| C3 | C2 | N2 | C7 | 107.8° | 128.2° |
| C2 | C3 | O3 | HB | 165.9° | 179.5° |
| N2 | C2 | C3 | C4 | 141.3° | 93.3° |
| N2 | C2 | C3 | O3 | 101.0° | 147.2° |
| N2 | C2 | C3 | H3 | 19.0° | 26.3° |
| C2 | N2 | C7 | N7 | 178.7° | 179.7° |
| C2 | N2 | C7 | O7 | 0.4° | 0.3° |
| H2 | C2 | C3 | C4 | 95.4° | 140.5° |
| H2 | C2 | C3 | O3 | 22.4° | 20.9° |
| H2 | C2 | C3 | H3 | 142.3° | 100.0° |
| H2 | C2 | N2 | C7 | 130.8° | 105.6° |
| C4 | C3 | O3 | H3 | 122.6° | 120.9° |
| C3 | C4 | C5 | O4 | 122.9° | 119.5° |
| C3 | C4 | C5 | HA | 121.4° | 119.4° |
| C3 | C4 | O4 | HA | 122.1° | 121.1° |
| C3 | C4 | C5 | C6 | 165.0° | 137.4° |
| C3 | C4 | C5 | H5 | 80.1° | 101.1° |
| C4 | C3 | O3 | HB | 51.0° | 61.4° |
| C3 | C4 | O4 | H4 | 35.9° | 62.2° |
| O3 | C3 | C4 | C5 | 159.1° | 120.3° |
| O3 | C3 | C4 | O4 | 82.0° | 120.3° |
| O3 | C3 | C4 | HA | 33.9° | 0.8° |
| H3 | C3 | C4 | C5 | 80.9° | 118.8° |
| H3 | C3 | C4 | O4 | 38.0° | 0.6° |
| H3 | C3 | C4 | HA | 153.9° | 121.7° |
| H3 | C3 | O3 | HB | 71.6° | 59.5° |
| C5 | C4 | O4 | HA | 125.6° | 121.1° |
| C4 | C5 | C6 | H5 | 117.7° | 121.6° |
| C4 | C5 | C6 | O6 | 61.1° | 62.3° |
| C4 | C5 | C6 | H6C1 | 178.9° | 177.7° |
| C4 | C5 | C6 | H6C2 | 58.7° | 57.8° |
| C5 | C4 | O4 | H4 | 148.2° | 180.0° |
| O4 | C4 | C5 | C6 | 72.1° | 103.1° |
| O4 | C4 | C5 | H5 | 42.8° | 18.4° |
| HA | C4 | C5 | C6 | 43.6° | 17.9° |
| HA | C4 | C5 | H5 | 158.4° | 139.4° |
| HA | C4 | O4 | H4 | 86.1° | 59.0° |
| C5 | C6 | O6 | H6C1 | 120.1° | 120.0° |
| C5 | C6 | O6 | H6C2 | 119.8° | 120.1° |
| C5 | C6 | H6C1 | H6C2 | 119.8° | 120.0° |
| C5 | C6 | O6 | H6 | 42.5° | 180.0° |
| H5 | C5 | C6 | O6 | 178.8° | 59.3° |
| H5 | C5 | C6 | H6C1 | 61.2° | 60.7° |
| H5 | C5 | C6 | H6C2 | 59.0° | 179.3° |
| O6 | C6 | H6C1 | H6C2 | 119.8° | 120.0° |
| H6C1 | C6 | O6 | H6 | 162.6° | 60.1° |
| H6C2 | C6 | O6 | H6 | 77.3° | 59.9° |
| N2 | C7 | N7 | O7 | 179.0° | 179.9° |
| N2 | C7 | N7 | C8 | 180.0° | 0.0° |
| C7 | N7 | C8 | H8C1 | 0.0° | 180.0° |
| C7 | N7 | C8 | H8C2 | 180.0° | 0.0° |
| O7 | C7 | N7 | C8 | 1.0° | 180.0° |
| N7 | C8 | H8C1 | H8C2 | 180.0° | 179.9° |
