AL8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | S1 | sing | 1.76Å | 1.69Å | |
| C3 | S2 | sing | 1.79Å | 1.71Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.52Å | 1.53Å | |
| C9 | N8 | sing | 1.47Å | 1.46Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C5 | sing | 1.52Å | 1.52Å | |
| C10 | N15 | sing | 1.47Å | 1.46Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C16 | N15 | sing | 1.47Å | 1.46Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | O23 | sing | 1.36Å | 1.30Å | |
| C22 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C24 | O23 | sing | 1.43Å | 1.45Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C24 | H243 | sing | 1.09Å | 1.11Å | |
| N21 | S1 | sing | 1.66Å | 1.48Å | |
| N21 | HNL1 | sing | 0.97Å | 1.02Å | |
| N21 | HNL2 | sing | 0.97Å | 1.02Å | |
| S1 | O1A | doub | 1.42Å | 1.41Å | |
| S1 | O2A | doub | 1.42Å | 1.43Å | |
| S2 | C6 | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
| C6 | S7 | sing | 1.75Å | 1.72Å | |
| C5 | C4 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| N8 | S7 | sing | 1.68Å | 1.54Å | |
| N8 | C17 | sing | 1.40Å | 1.34Å | |
| S7 | O3B | doub | 1.42Å | 1.50Å | |
| S7 | O4B | doub | 1.42Å | 1.49Å | |
| N15 | HNF | sing | 1.01Å | 1.02Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C3 | S2 | 120.0° | 129.0° |
| S1 | C3 | C4 | 122.6° | 129.1° |
| C3 | S1 | N21 | 109.0° | 107.4° |
| C3 | S1 | O1A | 107.9° | 105.8° |
| C3 | S1 | O2A | 100.6° | 105.8° |
| S2 | C3 | C4 | 117.3° | 101.9° |
| C3 | S2 | C6 | 87.6° | 97.4° |
| C3 | C4 | C5 | 109.0° | 120.3° |
| C3 | C4 | H4 | 125.4° | 119.8° |
| C10 | C9 | N8 | 111.7° | 111.4° |
| C10 | C9 | H91 | 111.4° | 109.1° |
| C10 | C9 | H92 | 111.4° | 109.1° |
| C9 | C10 | C5 | 110.3° | 112.4° |
| C9 | C10 | N15 | 111.4° | 108.9° |
| C9 | C10 | H10 | 108.7° | 108.9° |
| N8 | C9 | H91 | 111.4° | 109.1° |
| N8 | C9 | H92 | 111.4° | 109.1° |
| C9 | N8 | S7 | 119.5° | 115.0° |
| C9 | N8 | C17 | 111.2° | 122.5° |
| H91 | C9 | H92 | 99.0° | 109.0° |
| C5 | C10 | N15 | 112.5° | 108.9° |
| C5 | C10 | H10 | 107.5° | 108.8° |
| C10 | C5 | C6 | 120.2° | 121.3° |
| C10 | C5 | C4 | 125.9° | 123.1° |
| N15 | C10 | H10 | 106.2° | 108.8° |
| C10 | N15 | C16 | 90.3° | 106.7° |
| C10 | N15 | HNF | 119.9° | 106.6° |
| N15 | C16 | H161 | 90.3° | 109.5° |
| N15 | C16 | H162 | 119.9° | 109.5° |
| N15 | C16 | H163 | 119.9° | 109.5° |
| C16 | N15 | HNF | 119.9° | 106.7° |
| H161 | C16 | H162 | 119.8° | 109.4° |
| H161 | C16 | H163 | 119.8° | 109.4° |
| H162 | C16 | H163 | 90.2° | 109.4° |
| C20 | C19 | C18 | 119.5° | 120.1° |
| C20 | C19 | H19 | 120.1° | 119.9° |
| C19 | C20 | C21 | 119.3° | 120.1° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| C18 | C19 | H19 | 120.4° | 119.9° |
| C19 | C18 | C17 | 119.7° | 120.0° |
| C19 | C18 | H18 | 119.9° | 119.9° |
| C21 | C20 | H20 | 121.1° | 120.0° |
| C20 | C21 | C22 | 121.9° | 120.0° |
| C20 | C21 | O23 | 123.7° | 120.0° |
| C22 | C21 | O23 | 114.4° | 120.0° |
| C21 | C22 | C17 | 118.1° | 119.9° |
| C21 | C22 | H22 | 120.7° | 120.1° |
| C21 | O23 | C24 | 117.6° | 106.8° |
| C17 | C22 | H22 | 121.3° | 120.0° |
| C22 | C17 | N8 | 119.2° | 120.1° |
| C22 | C17 | C18 | 121.6° | 119.9° |
| O23 | C24 | H241 | 117.6° | 109.5° |
| O23 | C24 | H242 | 109.3° | 109.4° |
| O23 | C24 | H243 | 109.3° | 109.4° |
| H241 | C24 | H242 | 109.3° | 109.5° |
| H241 | C24 | H243 | 109.3° | 109.5° |
| H242 | C24 | H243 | 100.8° | 109.4° |
| S1 | N21 | HNL1 | 109.0° | 120.0° |
| S1 | N21 | HNL2 | 112.4° | 120.0° |
| N21 | S1 | O1A | 111.4° | 105.8° |
| N21 | S1 | O2A | 118.0° | 105.7° |
| HNL1 | N21 | HNL2 | 112.4° | 120.1° |
| O1A | S1 | O2A | 109.0° | 125.4° |
| S2 | C6 | C5 | 112.2° | 104.8° |
| S2 | C6 | S7 | 126.0° | 129.9° |
| C5 | C6 | S7 | 121.2° | 125.4° |
| C6 | C5 | C4 | 113.8° | 115.5° |
| C6 | S7 | N8 | 108.8° | 102.7° |
| C6 | S7 | O3B | 109.2° | 106.4° |
| C6 | S7 | O4B | 108.0° | 106.6° |
| C5 | C4 | H4 | 125.5° | 119.9° |
| S7 | N8 | C17 | 117.9° | 122.5° |
| N8 | S7 | O3B | 117.8° | 106.4° |
| N8 | S7 | O4B | 108.8° | 106.5° |
| N8 | C17 | C18 | 119.3° | 120.0° |
| O3B | S7 | O4B | 103.8° | 126.0° |
| C17 | C18 | H18 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C3 | S2 | C4 | 179.8° | 180.0° |
| C3 | S1 | N21 | O1A | 119.0° | 112.6° |
| C3 | S1 | N21 | O2A | 113.8° | 112.6° |
| C3 | S1 | N21 | HNL1 | 180.0° | 180.0° |
| C3 | S1 | N21 | HNL2 | 54.7° | 0.1° |
| C3 | S1 | O1A | O2A | 108.4° | 123.2° |
| S1 | C3 | S2 | C6 | 178.9° | 179.8° |
| S1 | C3 | C4 | C5 | 179.3° | 179.9° |
| S1 | C3 | C4 | H4 | 0.8° | 0.2° |
| S2 | C3 | S1 | N21 | 149.6° | 90.0° |
| S2 | C3 | S1 | O1A | 89.3° | 22.6° |
| S2 | C3 | S1 | O2A | 24.9° | 157.4° |
| C3 | S2 | C6 | C5 | 0.9° | 0.4° |
| C3 | S2 | C6 | S7 | 170.3° | 179.3° |
| S2 | C3 | C4 | C5 | 0.5° | 0.2° |
| S2 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C4 | C5 | C10 | 176.6° | 178.3° |
| C4 | C3 | S1 | N21 | 30.7° | 90.0° |
| C4 | C3 | S1 | O1A | 90.5° | 157.4° |
| C4 | C3 | S1 | O2A | 155.4° | 22.5° |
| C4 | C3 | S2 | C6 | 0.9° | 0.1° |
| C3 | C4 | C5 | C6 | 0.3° | 0.5° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C10 | C9 | N8 | H91 | 125.3° | 120.5° |
| C10 | C9 | N8 | H92 | 125.2° | 120.5° |
| C10 | C9 | H91 | H92 | 117.3° | 119.1° |
| C9 | C10 | C5 | N15 | 125.0° | 120.8° |
| C9 | C10 | C5 | H10 | 118.4° | 120.7° |
| C9 | C10 | N15 | H10 | 118.2° | 118.6° |
| C9 | C10 | N15 | C16 | 87.7° | 87.4° |
| C9 | C10 | C5 | C6 | 36.8° | 26.2° |
| C9 | C10 | C5 | C4 | 139.4° | 155.0° |
| C10 | C9 | N8 | S7 | 55.3° | 65.7° |
| C10 | C9 | N8 | C17 | 162.0° | 114.3° |
| C9 | C10 | N15 | HNF | 37.5° | 26.4° |
| N8 | C9 | H91 | H92 | 117.3° | 119.0° |
| N8 | C9 | C10 | C5 | 60.8° | 57.9° |
| N8 | C9 | C10 | N15 | 64.8° | 178.7° |
| N8 | C9 | C10 | H10 | 178.5° | 62.8° |
| C9 | N8 | C17 | C22 | 56.3° | 60.7° |
| C9 | N8 | S7 | C6 | 21.9° | 36.9° |
| C9 | N8 | S7 | C17 | 140.3° | 180.0° |
| C9 | N8 | S7 | O3B | 146.8° | 148.6° |
| C9 | N8 | S7 | O4B | 95.5° | 74.9° |
| C9 | N8 | C17 | C18 | 123.1° | 119.5° |
| H91 | C9 | C10 | C5 | 64.5° | 178.4° |
| H91 | C9 | C10 | N15 | 169.9° | 60.8° |
| H91 | C9 | C10 | H10 | 53.2° | 57.7° |
| H91 | C9 | N8 | S7 | 70.0° | 173.7° |
| H91 | C9 | N8 | C17 | 72.8° | 6.2° |
| H92 | C9 | C10 | C5 | 173.9° | 62.6° |
| H92 | C9 | C10 | N15 | 60.4° | 58.2° |
| H92 | C9 | C10 | H10 | 56.3° | 176.7° |
| H92 | C9 | N8 | S7 | 179.5° | 54.7° |
| H92 | C9 | N8 | C17 | 36.7° | 125.2° |
| C5 | C10 | N15 | H10 | 117.4° | 118.5° |
| C5 | C10 | N15 | C16 | 147.9° | 149.7° |
| C10 | C5 | C6 | S2 | 177.5° | 178.3° |
| C10 | C5 | C6 | C4 | 176.6° | 178.9° |
| C10 | C5 | C6 | S7 | 5.8° | 1.9° |
| C10 | C5 | C4 | H4 | 3.4° | 1.7° |
| C5 | C10 | N15 | HNF | 86.8° | 96.5° |
| C10 | N15 | C16 | HNF | 125.3° | 113.7° |
| C10 | N15 | C16 | H161 | 180.0° | 176.2° |
| C10 | N15 | C16 | H162 | 54.8° | 63.8° |
| C10 | N15 | C16 | H163 | 54.8° | 56.2° |
| N15 | C10 | C5 | C6 | 88.2° | 146.9° |
| N15 | C10 | C5 | C4 | 95.6° | 34.3° |
| H10 | C10 | N15 | C16 | 30.5° | 31.2° |
| H10 | C10 | C5 | C6 | 155.2° | 94.6° |
| H10 | C10 | C5 | C4 | 21.0° | 84.2° |
| H10 | C10 | N15 | HNF | 155.8° | 145.0° |
| N15 | C16 | H161 | H162 | 125.3° | 120.0° |
| N15 | C16 | H161 | H163 | 125.3° | 120.1° |
| N15 | C16 | H162 | H163 | 125.2° | 120.0° |
| H161 | C16 | H162 | H163 | 125.0° | 119.9° |
| H161 | C16 | N15 | HNF | 54.8° | 70.1° |
| H162 | C16 | N15 | HNF | 70.5° | 49.9° |
| H163 | C16 | N15 | HNF | 179.9° | 169.9° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C19 | C20 | C21 | O23 | 179.7° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.1° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H20 | 179.9° | 179.9° |
| C19 | C18 | C17 | C22 | 0.1° | 0.3° |
| C19 | C18 | C17 | N8 | 179.5° | 180.0° |
| C19 | C18 | C17 | H18 | 179.9° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| H19 | C19 | C18 | C17 | 180.0° | 180.0° |
| H19 | C19 | C18 | H18 | 0.1° | 0.1° |
| C20 | C21 | C22 | O23 | 179.9° | 179.8° |
| C20 | C21 | C22 | C17 | 0.2° | 0.5° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C20 | C21 | O23 | C24 | 0.1° | 0.1° |
| H20 | C20 | C21 | C22 | 179.8° | 179.8° |
| H20 | C20 | C21 | O23 | 0.3° | 0.0° |
| C21 | C22 | C17 | H22 | 179.9° | 179.5° |
| C22 | C21 | O23 | C24 | 180.0° | 179.7° |
| C21 | C22 | C17 | N8 | 179.4° | 179.7° |
| C21 | C22 | C17 | C18 | 0.0° | 0.6° |
| O23 | C21 | C22 | C17 | 179.7° | 179.7° |
| O23 | C21 | C22 | H22 | 0.2° | 0.2° |
| C21 | O23 | C24 | H241 | 179.9° | 180.0° |
| C21 | O23 | C24 | H242 | 54.7° | 60.0° |
| C21 | O23 | C24 | H243 | 54.7° | 59.9° |
| C22 | C17 | N8 | S7 | 87.1° | 119.3° |
| C22 | C17 | N8 | C18 | 179.4° | 179.8° |
| C22 | C17 | C18 | H18 | 179.9° | 179.7° |
| H22 | C22 | C17 | N8 | 0.5° | 0.2° |
| H22 | C22 | C17 | C18 | 180.0° | 180.0° |
| O23 | C24 | H241 | H242 | 125.2° | 120.0° |
| O23 | C24 | H241 | H243 | 125.3° | 120.0° |
| O23 | C24 | H242 | H243 | 115.0° | 119.9° |
| H241 | C24 | H242 | H243 | 115.1° | 120.1° |
| S1 | N21 | HNL1 | HNL2 | 125.3° | 180.0° |
| N21 | S1 | O1A | O2A | 132.0° | 123.1° |
| HNL1 | N21 | S1 | O1A | 61.0° | 67.4° |
| HNL1 | N21 | S1 | O2A | 66.2° | 67.4° |
| HNL2 | N21 | S1 | O1A | 64.3° | 112.6° |
| HNL2 | N21 | S1 | O2A | 168.5° | 112.6° |
| S2 | C6 | C5 | S7 | 171.7° | 179.7° |
| S2 | C6 | C5 | C4 | 0.9° | 0.6° |
| S2 | C6 | S7 | N8 | 167.2° | 174.3° |
| S2 | C6 | S7 | O3B | 63.0° | 62.6° |
| S2 | C6 | S7 | O4B | 49.3° | 74.0° |
| C6 | C5 | C4 | H4 | 179.8° | 179.4° |
| C5 | C6 | S7 | N8 | 3.3° | 6.1° |
| C5 | C6 | S7 | O3B | 126.5° | 117.7° |
| C5 | C6 | S7 | O4B | 121.2° | 105.7° |
| S7 | C6 | C5 | C4 | 170.8° | 179.2° |
| C6 | S7 | N8 | O3B | 124.9° | 111.7° |
| C6 | S7 | N8 | O4B | 117.4° | 111.8° |
| C6 | S7 | N8 | C17 | 162.2° | 143.1° |
| C6 | S7 | O3B | O4B | 115.0° | 125.6° |
| N8 | S7 | O3B | O4B | 120.3° | 125.4° |
| S7 | N8 | C17 | C18 | 93.5° | 60.5° |
| C17 | N8 | S7 | O3B | 72.9° | 31.5° |
| C17 | N8 | S7 | O4B | 44.8° | 105.1° |
| N8 | C17 | C18 | H18 | 0.4° | 0.1° |
