AL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | S1 | sing | 1.76Å | 1.72Å | |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | S2 | sing | 1.79Å | 1.72Å | Aromatic |
| O5 | C10 | sing | 1.43Å | 1.42Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.52Å | 1.55Å | |
| C9 | N8 | sing | 1.48Å | 1.45Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C5 | sing | 1.52Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N8 | sing | 1.40Å | 1.34Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | O6 | sing | 1.36Å | 1.38Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| O1A | S1 | doub | 1.42Å | 1.41Å | |
| O2A | S1 | doub | 1.42Å | 1.41Å | |
| N21 | S1 | sing | 1.66Å | 1.47Å | |
| N21 | HNL1 | sing | 0.97Å | 1.02Å | |
| N21 | HNL2 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | S2 | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | S7 | sing | 1.75Å | 1.72Å | |
| S7 | O3B | doub | 1.42Å | 1.43Å | |
| S7 | O4B | doub | 1.42Å | 1.43Å | |
| S7 | N8 | sing | 1.68Å | 1.52Å | |
| O6 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C3 | C4 | 128.2° | 129.1° |
| S1 | C3 | S2 | 121.1° | 129.0° |
| C3 | S1 | O1A | 111.8° | 105.7° |
| C3 | S1 | O2A | 104.8° | 105.8° |
| C3 | S1 | N21 | 110.9° | 107.4° |
| C4 | C3 | S2 | 110.7° | 101.9° |
| C3 | C4 | C5 | 115.8° | 120.4° |
| C3 | C4 | H4 | 122.1° | 119.8° |
| C3 | S2 | C6 | 90.2° | 97.4° |
| C10 | O5 | HO5 | 106.4° | 106.8° |
| O5 | C10 | C9 | 106.4° | 108.9° |
| O5 | C10 | C5 | 109.5° | 108.8° |
| O5 | C10 | H10 | 113.4° | 108.8° |
| C10 | C9 | N8 | 102.4° | 111.4° |
| C10 | C9 | H91 | 114.9° | 109.1° |
| C10 | C9 | H92 | 114.9° | 109.1° |
| C9 | C10 | C5 | 114.7° | 112.5° |
| C9 | C10 | H10 | 108.1° | 108.9° |
| N8 | C9 | H91 | 114.9° | 109.1° |
| N8 | C9 | H92 | 114.9° | 109.1° |
| C9 | N8 | C11 | 121.7° | 122.5° |
| C9 | N8 | S7 | 108.6° | 115.0° |
| H91 | C9 | H92 | 95.6° | 109.0° |
| C5 | C10 | H10 | 105.0° | 108.9° |
| C10 | C5 | C4 | 134.3° | 123.2° |
| C10 | C5 | C6 | 116.3° | 121.3° |
| C12 | C11 | C16 | 120.9° | 119.9° |
| C12 | C11 | N8 | 120.5° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C11 | C12 | H12 | 120.5° | 120.0° |
| C16 | C11 | N8 | 118.6° | 120.1° |
| C11 | C16 | C15 | 119.6° | 120.0° |
| C11 | C16 | H16 | 120.5° | 120.0° |
| C11 | N8 | S7 | 120.7° | 122.5° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.3° | 120.1° |
| C12 | C13 | H13 | 120.2° | 120.0° |
| C14 | C13 | H13 | 120.5° | 120.0° |
| C13 | C14 | C15 | 121.3° | 120.0° |
| C13 | C14 | O6 | 117.1° | 120.0° |
| C15 | C14 | O6 | 121.5° | 120.0° |
| C14 | C15 | C16 | 119.2° | 120.1° |
| C14 | C15 | H15 | 120.7° | 120.0° |
| C14 | O6 | C17 | 114.7° | 106.8° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| O1A | S1 | O2A | 107.8° | 125.3° |
| O1A | S1 | N21 | 110.4° | 105.8° |
| O2A | S1 | N21 | 111.0° | 105.8° |
| S1 | N21 | HNL1 | 110.9° | 120.0° |
| S1 | N21 | HNL2 | 111.6° | 120.0° |
| HNL1 | N21 | HNL2 | 111.7° | 120.0° |
| C5 | C4 | H4 | 122.1° | 119.8° |
| C4 | C5 | C6 | 109.4° | 115.5° |
| C5 | C6 | S2 | 113.8° | 104.8° |
| C5 | C6 | S7 | 122.5° | 125.4° |
| S2 | C6 | S7 | 123.7° | 129.9° |
| C6 | S7 | O3B | 108.0° | 106.4° |
| C6 | S7 | O4B | 106.2° | 106.5° |
| C6 | S7 | N8 | 103.7° | 102.9° |
| O3B | S7 | O4B | 109.5° | 126.0° |
| O3B | S7 | N8 | 113.5° | 106.4° |
| O4B | S7 | N8 | 115.3° | 106.5° |
| O6 | C17 | H171 | 114.7° | 109.4° |
| O6 | C17 | H172 | 110.3° | 109.4° |
| O6 | C17 | H173 | 110.3° | 109.5° |
| H171 | C17 | H172 | 110.4° | 109.5° |
| H171 | C17 | H173 | 110.3° | 109.5° |
| H172 | C17 | H173 | 99.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C3 | C4 | S2 | 179.6° | 180.0° |
| C3 | S1 | O1A | O2A | 114.7° | 123.1° |
| C3 | S1 | O1A | N21 | 124.0° | 113.7° |
| C3 | S1 | O2A | N21 | 119.8° | 113.7° |
| C3 | S1 | N21 | HNL1 | 180.0° | 179.9° |
| C3 | S1 | N21 | HNL2 | 54.7° | 0.0° |
| S1 | C3 | C4 | C5 | 179.5° | 179.9° |
| S1 | C3 | C4 | H4 | 0.5° | 0.2° |
| S1 | C3 | S2 | C6 | 179.9° | 179.8° |
| C3 | C4 | C5 | C10 | 177.0° | 179.2° |
| C4 | C3 | S1 | O1A | 89.0° | 22.6° |
| C4 | C3 | S1 | O2A | 154.5° | 157.4° |
| C4 | C3 | S1 | N21 | 34.6° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.5° |
| C4 | C3 | S2 | C6 | 0.5° | 0.1° |
| S2 | C3 | S1 | O1A | 91.4° | 157.4° |
| S2 | C3 | S1 | O2A | 25.1° | 22.6° |
| S2 | C3 | S1 | N21 | 144.9° | 90.1° |
| S2 | C3 | C4 | C5 | 0.1° | 0.2° |
| S2 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | S2 | C6 | C5 | 1.0° | 0.4° |
| C3 | S2 | C6 | S7 | 176.7° | 179.2° |
| O5 | C10 | C9 | C5 | 121.2° | 120.7° |
| O5 | C10 | C9 | H10 | 122.1° | 118.5° |
| O5 | C10 | C9 | N8 | 179.3° | 178.5° |
| O5 | C10 | C9 | H91 | 55.5° | 58.0° |
| O5 | C10 | C9 | H92 | 54.0° | 61.0° |
| O5 | C10 | C5 | H10 | 122.0° | 118.5° |
| O5 | C10 | C5 | C4 | 42.1° | 33.8° |
| O5 | C10 | C5 | C6 | 135.7° | 146.5° |
| HO5 | O5 | C10 | C9 | 180.0° | 180.0° |
| HO5 | O5 | C10 | C5 | 55.6° | 57.1° |
| HO5 | O5 | C10 | H10 | 61.3° | 61.5° |
| C10 | C9 | N8 | H91 | 125.3° | 120.5° |
| C10 | C9 | N8 | H92 | 125.2° | 120.5° |
| C10 | C9 | H91 | H92 | 120.7° | 119.1° |
| C9 | C10 | C5 | H10 | 118.5° | 120.8° |
| C10 | C9 | N8 | C11 | 129.7° | 114.2° |
| C9 | C10 | C5 | C4 | 161.6° | 154.6° |
| C9 | C10 | C5 | C6 | 16.2° | 25.8° |
| C10 | C9 | N8 | S7 | 83.1° | 65.5° |
| N8 | C9 | H91 | H92 | 120.8° | 119.0° |
| N8 | C9 | C10 | C5 | 58.1° | 57.8° |
| N8 | C9 | C10 | H10 | 58.6° | 63.0° |
| C9 | N8 | C11 | C12 | 46.4° | 150.0° |
| C9 | N8 | C11 | C16 | 131.3° | 30.0° |
| C9 | N8 | C11 | S7 | 143.3° | 179.7° |
| C9 | N8 | S7 | C6 | 59.5° | 36.6° |
| C9 | N8 | S7 | O3B | 57.5° | 75.1° |
| C9 | N8 | S7 | O4B | 175.2° | 148.4° |
| H91 | C9 | C10 | C5 | 176.7° | 62.7° |
| H91 | C9 | C10 | H10 | 66.7° | 176.5° |
| H91 | C9 | N8 | C11 | 4.5° | 125.3° |
| H91 | C9 | N8 | S7 | 151.6° | 55.0° |
| H92 | C9 | C10 | C5 | 67.2° | 178.3° |
| H92 | C9 | C10 | H10 | 176.1° | 57.5° |
| H92 | C9 | N8 | C11 | 105.0° | 6.3° |
| H92 | C9 | N8 | S7 | 42.1° | 174.0° |
| C10 | C5 | C4 | C6 | 177.9° | 179.7° |
| C10 | C5 | C4 | H4 | 3.0° | 0.9° |
| C10 | C5 | C6 | S2 | 177.0° | 179.2° |
| C10 | C5 | C6 | S7 | 5.2° | 1.2° |
| H10 | C10 | C5 | C4 | 80.0° | 84.6° |
| H10 | C10 | C5 | C6 | 102.3° | 95.0° |
| C12 | C11 | C16 | N8 | 177.7° | 180.0° |
| C11 | C12 | C13 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 1.2° | 0.1° |
| C11 | C12 | C13 | H13 | 178.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.8° | 0.3° |
| C12 | C11 | C16 | H16 | 179.2° | 180.0° |
| C12 | C11 | N8 | S7 | 96.9° | 30.3° |
| C16 | C11 | C12 | C13 | 1.7° | 0.1° |
| C16 | C11 | C12 | H12 | 178.3° | 180.0° |
| C11 | C16 | C15 | C14 | 0.6° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C11 | C16 | C15 | H15 | 179.4° | 180.0° |
| C16 | C11 | N8 | S7 | 85.4° | 149.7° |
| N8 | C11 | C12 | C13 | 179.4° | 180.0° |
| N8 | C11 | C12 | H12 | 0.6° | 0.1° |
| N8 | C11 | C16 | C15 | 178.5° | 179.8° |
| N8 | C11 | C16 | H16 | 1.5° | 0.0° |
| C11 | N8 | S7 | C6 | 152.9° | 143.1° |
| C11 | N8 | S7 | O3B | 90.1° | 105.2° |
| C11 | N8 | S7 | O4B | 37.3° | 31.3° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.4° |
| C12 | C13 | C14 | O6 | 177.1° | 179.9° |
| H12 | C12 | C13 | C14 | 178.7° | 180.0° |
| H12 | C12 | C13 | H13 | 1.3° | 0.1° |
| C13 | C14 | C15 | O6 | 177.1° | 179.6° |
| C13 | C14 | C15 | C16 | 1.1° | 0.6° |
| C13 | C14 | C15 | H15 | 178.9° | 179.9° |
| C13 | C14 | O6 | C17 | 88.0° | 179.9° |
| H13 | C13 | C14 | C15 | 179.8° | 179.8° |
| H13 | C13 | C14 | O6 | 2.9° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | H16 | 179.4° | 179.7° |
| C15 | C14 | O6 | C17 | 94.8° | 0.3° |
| O6 | C14 | C15 | C16 | 176.1° | 179.8° |
| O6 | C14 | C15 | H15 | 4.0° | 0.3° |
| C14 | O6 | C17 | H171 | 179.9° | 179.9° |
| C14 | O6 | C17 | H172 | 54.7° | 60.0° |
| C14 | O6 | C17 | H173 | 54.7° | 60.0° |
| H15 | C15 | C16 | H16 | 0.6° | 0.3° |
| O1A | S1 | O2A | N21 | 121.0° | 123.2° |
| O1A | S1 | N21 | HNL1 | 55.5° | 67.4° |
| O1A | S1 | N21 | HNL2 | 69.7° | 112.5° |
| O2A | S1 | N21 | HNL1 | 63.9° | 67.4° |
| O2A | S1 | N21 | HNL2 | 170.8° | 112.7° |
| S1 | N21 | HNL1 | HNL2 | 125.3° | 179.9° |
| C4 | C5 | C6 | S2 | 1.3° | 0.5° |
| C4 | C5 | C6 | S7 | 176.5° | 179.1° |
| H4 | C4 | C5 | C6 | 179.2° | 179.4° |
| C5 | C6 | S2 | S7 | 177.7° | 179.6° |
| C5 | C6 | S7 | O3B | 106.2° | 106.2° |
| C5 | C6 | S7 | O4B | 136.4° | 117.2° |
| C5 | C6 | S7 | N8 | 14.5° | 5.4° |
| S2 | C6 | S7 | O3B | 76.3° | 73.3° |
| S2 | C6 | S7 | O4B | 41.1° | 63.2° |
| S2 | C6 | S7 | N8 | 163.0° | 175.0° |
| C6 | S7 | O3B | O4B | 115.2° | 125.5° |
| C6 | S7 | O3B | N8 | 114.5° | 109.2° |
| C6 | S7 | O4B | N8 | 114.2° | 109.3° |
| O3B | S7 | O4B | N8 | 129.4° | 125.3° |
| O6 | C17 | H171 | H172 | 125.3° | 119.9° |
| O6 | C17 | H171 | H173 | 125.2° | 120.0° |
| O6 | C17 | H172 | H173 | 116.1° | 120.0° |
| H171 | C17 | H172 | H173 | 116.1° | 120.1° |
