AL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | S1 | sing | 1.76Å | 1.70Å | |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | S2 | sing | 1.79Å | 1.71Å | Aromatic |
| O5 | C10 | sing | 1.43Å | 1.42Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.52Å | 1.56Å | |
| C9 | N8 | sing | 1.47Å | 1.46Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C5 | sing | 1.52Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.51Å | 1.44Å | |
| C11 | N8 | sing | 1.47Å | 1.46Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | S16 | sing | 1.78Å | 1.72Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.35Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | S16 | sing | 1.79Å | 1.73Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| O1A | S1 | doub | 1.42Å | 1.41Å | |
| O2A | S1 | doub | 1.42Å | 1.42Å | |
| 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 | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C6 | S2 | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | S7 | sing | 1.75Å | 1.73Å | |
| S7 | O3B | doub | 1.42Å | 1.41Å | |
| S7 | O4B | doub | 1.42Å | 1.43Å | |
| S7 | N8 | sing | 1.68Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C3 | C4 | 127.1° | 129.0° |
| S1 | C3 | S2 | 121.1° | 129.1° |
| C3 | S1 | O1A | 112.3° | 105.8° |
| C3 | S1 | O2A | 107.3° | 105.7° |
| C3 | S1 | N21 | 106.8° | 107.4° |
| C4 | C3 | S2 | 111.8° | 101.9° |
| C3 | C4 | C5 | 114.5° | 120.4° |
| C3 | C4 | H4 | 122.6° | 119.8° |
| C3 | S2 | C6 | 89.8° | 97.5° |
| C10 | O5 | HO5 | 107.6° | 106.9° |
| O5 | C10 | C9 | 107.5° | 108.8° |
| O5 | C10 | C5 | 109.2° | 108.9° |
| O5 | C10 | H10 | 111.9° | 108.8° |
| C10 | C9 | N8 | 109.4° | 111.4° |
| C10 | C9 | H91 | 112.2° | 109.1° |
| C10 | C9 | H92 | 112.2° | 109.0° |
| C9 | C10 | C5 | 112.3° | 112.5° |
| C9 | C10 | H10 | 108.9° | 108.8° |
| N8 | C9 | H91 | 112.3° | 109.1° |
| N8 | C9 | H92 | 112.2° | 109.0° |
| C9 | N8 | C11 | 108.4° | 122.5° |
| C9 | N8 | S7 | 110.2° | 115.0° |
| H91 | C9 | H92 | 98.2° | 109.0° |
| C5 | C10 | H10 | 107.1° | 108.9° |
| C10 | C5 | C4 | 132.6° | 123.2° |
| C10 | C5 | C6 | 115.1° | 121.2° |
| C12 | C11 | N8 | 109.5° | 109.5° |
| C12 | C11 | H111 | 112.2° | 109.6° |
| C12 | C11 | H112 | 112.2° | 109.5° |
| C11 | C12 | C13 | 127.4° | 129.0° |
| C11 | C12 | S16 | 118.8° | 129.1° |
| N8 | C11 | H111 | 112.2° | 109.5° |
| N8 | C11 | H112 | 112.2° | 109.4° |
| C11 | N8 | S7 | 114.1° | 122.5° |
| H111 | C11 | H112 | 98.2° | 109.4° |
| C13 | C12 | S16 | 113.8° | 102.0° |
| C12 | C13 | C14 | 111.0° | 119.0° |
| C12 | C13 | H13 | 124.9° | 120.5° |
| C12 | S16 | C15 | 89.7° | 98.1° |
| C14 | C13 | H13 | 124.1° | 120.5° |
| C13 | C14 | C15 | 114.1° | 119.1° |
| C13 | C14 | H14 | 122.4° | 120.4° |
| C15 | C14 | H14 | 123.5° | 120.5° |
| C14 | C15 | S16 | 111.5° | 101.9° |
| C14 | C15 | H15 | 115.1° | 129.0° |
| S16 | C15 | H15 | 133.5° | 129.0° |
| O1A | S1 | O2A | 105.8° | 125.3° |
| O1A | S1 | N21 | 112.5° | 105.8° |
| O2A | S1 | N21 | 112.2° | 105.8° |
| S1 | N21 | HNL1 | 106.8° | 120.0° |
| S1 | N21 | HNL2 | 113.2° | 120.0° |
| HNL1 | N21 | HNL2 | 113.3° | 120.0° |
| C5 | C4 | H4 | 122.9° | 119.8° |
| C4 | C5 | C6 | 110.7° | 115.5° |
| C5 | C6 | S2 | 113.3° | 104.7° |
| C5 | C6 | S7 | 124.5° | 125.4° |
| S2 | C6 | S7 | 121.8° | 129.9° |
| C6 | S7 | O3B | 106.9° | 106.4° |
| C6 | S7 | O4B | 108.7° | 106.4° |
| C6 | S7 | N8 | 108.9° | 102.8° |
| O3B | S7 | O4B | 105.1° | 126.1° |
| O3B | S7 | N8 | 111.6° | 106.5° |
| O4B | S7 | N8 | 115.4° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C3 | C4 | S2 | 178.8° | 179.7° |
| C3 | S1 | O1A | O2A | 116.7° | 123.1° |
| C3 | S1 | O1A | N21 | 120.5° | 113.7° |
| C3 | S1 | O2A | N21 | 117.0° | 113.8° |
| C3 | S1 | N21 | HNL1 | 180.0° | 180.0° |
| C3 | S1 | N21 | HNL2 | 54.7° | 0.3° |
| S1 | C3 | C4 | C5 | 178.7° | 179.9° |
| S1 | C3 | C4 | H4 | 1.3° | 0.5° |
| S1 | C3 | S2 | C6 | 178.9° | 179.8° |
| C3 | C4 | C5 | C10 | 164.9° | 178.6° |
| C4 | C3 | S1 | O1A | 93.8° | 22.9° |
| C4 | C3 | S1 | O2A | 150.4° | 157.6° |
| C4 | C3 | S1 | N21 | 29.9° | 89.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | S2 | C6 | 0.0° | 0.4° |
| S2 | C3 | S1 | O1A | 87.5° | 157.4° |
| S2 | C3 | S1 | O2A | 28.3° | 22.7° |
| S2 | C3 | S1 | N21 | 148.8° | 90.0° |
| S2 | C3 | C4 | C5 | 0.2° | 0.2° |
| S2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | S2 | C6 | C5 | 0.2° | 0.6° |
| C3 | S2 | C6 | S7 | 173.1° | 179.1° |
| O5 | C10 | C9 | C5 | 120.2° | 120.8° |
| O5 | C10 | C9 | H10 | 121.4° | 118.4° |
| O5 | C10 | C9 | N8 | 176.3° | 178.6° |
| O5 | C10 | C9 | H91 | 51.0° | 60.8° |
| O5 | C10 | C9 | H92 | 58.5° | 58.2° |
| O5 | C10 | C5 | H10 | 121.4° | 118.5° |
| O5 | C10 | C5 | C4 | 47.8° | 34.3° |
| O5 | C10 | C5 | C6 | 148.2° | 146.9° |
| HO5 | O5 | C10 | C9 | 180.0° | 177.1° |
| HO5 | O5 | C10 | C5 | 57.9° | 59.9° |
| HO5 | O5 | C10 | H10 | 60.5° | 58.6° |
| C10 | C9 | N8 | H91 | 125.2° | 120.6° |
| C10 | C9 | N8 | H92 | 125.3° | 120.4° |
| C10 | C9 | H91 | H92 | 118.1° | 119.0° |
| C9 | C10 | C5 | H10 | 119.5° | 120.7° |
| C10 | C9 | N8 | C11 | 54.1° | 114.4° |
| C9 | C10 | C5 | C4 | 166.9° | 155.1° |
| C9 | C10 | C5 | C6 | 29.0° | 26.1° |
| C10 | C9 | N8 | S7 | 71.4° | 65.6° |
| N8 | C9 | H91 | H92 | 118.2° | 119.0° |
| N8 | C9 | C10 | C5 | 63.6° | 57.8° |
| N8 | C9 | C10 | H10 | 54.9° | 63.0° |
| C9 | N8 | C11 | C12 | 105.7° | 90.0° |
| C9 | N8 | C11 | S7 | 123.1° | 180.0° |
| C9 | N8 | C11 | H111 | 19.5° | 149.9° |
| C9 | N8 | C11 | H112 | 128.9° | 30.0° |
| C9 | N8 | S7 | C6 | 43.3° | 36.9° |
| C9 | N8 | S7 | O3B | 74.4° | 74.8° |
| C9 | N8 | S7 | O4B | 165.8° | 148.6° |
| H91 | C9 | C10 | C5 | 171.1° | 178.4° |
| H91 | C9 | C10 | H10 | 70.4° | 57.6° |
| H91 | C9 | N8 | C11 | 71.1° | 6.2° |
| H91 | C9 | N8 | S7 | 163.4° | 173.8° |
| H92 | C9 | C10 | C5 | 61.7° | 62.6° |
| H92 | C9 | C10 | H10 | 179.9° | 176.6° |
| H92 | C9 | N8 | C11 | 179.4° | 125.1° |
| H92 | C9 | N8 | S7 | 53.9° | 54.9° |
| C10 | C5 | C4 | C6 | 164.6° | 178.9° |
| C10 | C5 | C4 | H4 | 15.2° | 1.8° |
| C10 | C5 | C6 | S2 | 167.8° | 178.3° |
| C10 | C5 | C6 | S7 | 5.2° | 2.0° |
| H10 | C10 | C5 | C4 | 73.6° | 84.2° |
| H10 | C10 | C5 | C6 | 90.4° | 94.6° |
| C12 | C11 | N8 | H111 | 125.2° | 120.1° |
| C12 | C11 | N8 | H112 | 125.3° | 120.0° |
| C12 | C11 | H111 | H112 | 118.2° | 120.0° |
| C11 | C12 | C13 | S16 | 178.6° | 179.8° |
| C11 | C12 | C13 | C14 | 178.2° | 179.8° |
| C11 | C12 | C13 | H13 | 1.8° | 0.3° |
| C11 | C12 | S16 | C15 | 178.4° | 180.0° |
| C12 | C11 | N8 | S7 | 131.1° | 90.0° |
| N8 | C11 | H111 | H112 | 118.1° | 119.9° |
| N8 | C11 | C12 | C13 | 16.3° | 89.7° |
| N8 | C11 | C12 | S16 | 162.2° | 90.0° |
| C11 | N8 | S7 | C6 | 78.8° | 143.1° |
| C11 | N8 | S7 | O3B | 163.4° | 105.2° |
| C11 | N8 | S7 | O4B | 43.6° | 31.4° |
| H111 | C11 | C12 | C13 | 108.9° | 30.3° |
| H111 | C11 | C12 | S16 | 72.6° | 150.0° |
| H111 | C11 | N8 | S7 | 103.7° | 30.1° |
| H112 | C11 | C12 | C13 | 141.6° | 150.3° |
| H112 | C11 | C12 | S16 | 36.9° | 30.0° |
| H112 | C11 | N8 | S7 | 5.8° | 150.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.5° |
| C12 | C13 | C14 | C15 | 0.2° | 0.5° |
| C12 | C13 | C14 | H14 | 179.8° | 179.7° |
| C13 | C12 | S16 | C15 | 0.3° | 0.2° |
| S16 | C12 | C13 | C14 | 0.3° | 0.4° |
| S16 | C12 | C13 | H13 | 179.6° | 179.9° |
| C12 | S16 | C15 | C14 | 0.2° | 0.0° |
| C12 | S16 | C15 | H15 | 179.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | S16 | 0.1° | 0.2° |
| C13 | C14 | C15 | H15 | 180.0° | 179.7° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.2° |
| C14 | C15 | S16 | H15 | 180.0° | 179.9° |
| H14 | C14 | C15 | S16 | 179.9° | 179.9° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| O1A | S1 | O2A | N21 | 123.0° | 123.2° |
| O1A | S1 | N21 | HNL1 | 56.4° | 67.4° |
| O1A | S1 | N21 | HNL2 | 68.9° | 112.3° |
| O2A | S1 | N21 | HNL1 | 62.7° | 67.4° |
| O2A | S1 | N21 | HNL2 | 172.0° | 112.9° |
| S1 | N21 | HNL1 | HNL2 | 125.3° | 179.6° |
| C4 | C5 | C6 | S2 | 0.3° | 0.6° |
| C4 | C5 | C6 | S7 | 172.7° | 179.1° |
| H4 | C4 | C5 | C6 | 179.7° | 179.3° |
| C5 | C6 | S2 | S7 | 173.3° | 179.6° |
| C5 | C6 | S7 | O3B | 108.9° | 105.6° |
| C5 | C6 | S7 | O4B | 138.1° | 117.8° |
| C5 | C6 | S7 | N8 | 11.7° | 6.1° |
| S2 | C6 | S7 | O3B | 78.6° | 74.0° |
| S2 | C6 | S7 | O4B | 34.3° | 62.6° |
| S2 | C6 | S7 | N8 | 160.8° | 174.3° |
| C6 | S7 | O3B | O4B | 115.4° | 125.4° |
| C6 | S7 | O3B | N8 | 118.9° | 109.1° |
| C6 | S7 | O4B | N8 | 122.6° | 109.1° |
| O3B | S7 | O4B | N8 | 123.3° | 125.5° |
