AL4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | S1 | sing | 1.76Å | 1.71Å | |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | S2 | sing | 1.79Å | 1.72Å | Aromatic |
| C9 | C10 | sing | 1.52Å | 1.55Å | |
| 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 | 1.54Å | |
| C10 | N15 | sing | 1.47Å | 1.46Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N8 | sing | 1.47Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | O13 | sing | 1.43Å | 1.42Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C14 | O13 | sing | 1.43Å | 1.43Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å | |
| C16 | N15 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| O1A | S1 | doub | 1.42Å | 1.42Å | |
| O2A | S1 | doub | 1.42Å | 1.41Å | |
| N21 | S1 | sing | 1.66Å | 1.48Å | |
| 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 | 1.39Å | Aromatic |
| C6 | S2 | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.72Å | |
| S7 | O3B | doub | 1.42Å | 1.42Å | |
| S7 | O4B | doub | 1.42Å | 1.41Å | |
| S7 | N8 | sing | 1.68Å | 1.50Å | |
| N15 | HNF | sing | 1.01Å | 1.02Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C3 | C4 | 127.7° | 129.1° |
| S1 | C3 | S2 | 119.7° | 129.0° |
| C3 | S1 | O1A | 109.7° | 105.8° |
| C3 | S1 | O2A | 103.5° | 105.8° |
| C3 | S1 | N21 | 110.8° | 107.4° |
| C4 | C3 | S2 | 112.6° | 101.9° |
| C3 | C4 | C5 | 114.1° | 120.4° |
| C3 | C4 | H4 | 122.9° | 119.8° |
| C3 | S2 | C6 | 89.1° | 97.4° |
| C10 | C9 | N8 | 105.2° | 111.5° |
| C10 | C9 | H91 | 113.8° | 109.0° |
| C10 | C9 | H92 | 113.8° | 109.1° |
| C9 | C10 | C5 | 115.4° | 112.4° |
| C9 | C10 | N15 | 106.5° | 108.9° |
| C9 | C10 | H10 | 107.9° | 108.9° |
| N8 | C9 | H91 | 113.8° | 109.1° |
| N8 | C9 | H92 | 113.9° | 109.1° |
| C9 | N8 | C11 | 114.6° | 122.5° |
| C9 | N8 | S7 | 116.0° | 115.0° |
| H91 | C9 | H92 | 96.6° | 109.0° |
| C5 | C10 | N15 | 110.7° | 108.9° |
| C5 | C10 | H10 | 103.5° | 108.9° |
| C10 | C5 | C4 | 132.9° | 123.1° |
| C10 | C5 | C6 | 117.0° | 121.4° |
| N15 | C10 | H10 | 112.9° | 108.8° |
| C10 | N15 | C16 | 117.0° | 106.8° |
| C10 | N15 | HNF | 109.5° | 106.7° |
| C12 | C11 | N8 | 104.7° | 109.4° |
| C12 | C11 | H111 | 114.0° | 109.5° |
| C12 | C11 | H112 | 114.0° | 109.5° |
| C11 | C12 | O13 | 109.8° | 109.5° |
| C11 | C12 | H121 | 112.1° | 109.5° |
| C11 | C12 | H122 | 112.1° | 109.5° |
| N8 | C11 | H111 | 114.0° | 109.5° |
| N8 | C11 | H112 | 114.0° | 109.5° |
| C11 | N8 | S7 | 123.1° | 122.5° |
| H111 | C11 | H112 | 96.5° | 109.5° |
| O13 | C12 | H121 | 112.1° | 109.5° |
| O13 | C12 | H122 | 112.0° | 109.5° |
| C12 | O13 | C14 | 113.4° | 106.8° |
| H121 | C12 | H122 | 98.3° | 109.4° |
| O13 | C14 | H141 | 113.4° | 109.5° |
| O13 | C14 | H142 | 110.7° | 109.5° |
| O13 | C14 | H143 | 110.7° | 109.4° |
| H141 | C14 | H142 | 110.8° | 109.5° |
| H141 | C14 | H143 | 110.8° | 109.5° |
| H142 | C14 | H143 | 99.6° | 109.5° |
| N15 | C16 | C17 | 113.4° | 109.5° |
| N15 | C16 | H161 | 110.8° | 109.4° |
| N15 | C16 | H162 | 110.8° | 109.4° |
| C16 | N15 | HNF | 109.5° | 106.7° |
| C17 | C16 | H161 | 110.7° | 109.5° |
| C17 | C16 | H162 | 110.7° | 109.5° |
| C16 | C17 | H171 | 113.4° | 109.6° |
| C16 | C17 | H172 | 110.8° | 109.5° |
| C16 | C17 | H173 | 110.8° | 109.5° |
| H161 | C16 | H162 | 99.6° | 109.5° |
| O1A | S1 | O2A | 110.2° | 125.3° |
| O1A | S1 | N21 | 107.9° | 105.8° |
| O2A | S1 | N21 | 114.6° | 105.7° |
| S1 | N21 | HNL1 | 110.8° | 120.1° |
| S1 | N21 | HNL2 | 111.7° | 120.0° |
| HNL1 | N21 | HNL2 | 111.7° | 120.0° |
| C5 | C4 | H4 | 123.0° | 119.9° |
| C4 | C5 | C6 | 110.1° | 115.5° |
| C5 | C6 | S2 | 114.1° | 104.9° |
| C5 | C6 | S7 | 125.2° | 125.3° |
| S2 | C6 | S7 | 120.5° | 129.8° |
| C6 | S7 | O3B | 108.5° | 106.4° |
| C6 | S7 | O4B | 112.1° | 106.6° |
| C6 | S7 | N8 | 100.6° | 102.7° |
| O3B | S7 | O4B | 107.0° | 125.9° |
| O3B | S7 | N8 | 114.0° | 106.5° |
| O4B | S7 | N8 | 114.5° | 106.5° |
| H171 | C17 | H172 | 110.7° | 109.4° |
| H171 | C17 | H173 | 110.7° | 109.5° |
| H172 | C17 | H173 | 99.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C3 | C4 | S2 | 179.1° | 179.9° |
| C3 | S1 | O1A | O2A | 113.3° | 123.2° |
| C3 | S1 | O1A | N21 | 120.9° | 113.8° |
| C3 | S1 | O2A | N21 | 120.8° | 113.7° |
| C3 | S1 | N21 | HNL1 | 180.0° | 180.0° |
| C3 | S1 | N21 | HNL2 | 54.7° | 0.0° |
| S1 | C3 | C4 | C5 | 178.9° | 179.9° |
| S1 | C3 | C4 | H4 | 1.1° | 0.2° |
| S1 | C3 | S2 | C6 | 179.9° | 179.8° |
| C3 | C4 | C5 | C10 | 176.9° | 178.3° |
| C4 | C3 | S1 | O1A | 87.2° | 157.3° |
| C4 | C3 | S1 | O2A | 155.2° | 22.5° |
| C4 | C3 | S1 | N21 | 31.8° | 90.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.6° |
| C4 | C3 | S2 | C6 | 0.7° | 0.2° |
| S2 | C3 | S1 | O1A | 93.7° | 22.6° |
| S2 | C3 | S1 | O2A | 23.9° | 157.4° |
| S2 | C3 | S1 | N21 | 147.2° | 90.0° |
| S2 | C3 | C4 | C5 | 0.2° | 0.2° |
| S2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | S2 | C6 | C5 | 1.5° | 0.4° |
| C3 | S2 | C6 | S7 | 174.6° | 179.4° |
| C10 | C9 | N8 | H91 | 125.3° | 120.5° |
| C10 | C9 | N8 | H92 | 125.3° | 120.5° |
| C10 | C9 | H91 | H92 | 119.7° | 119.0° |
| C9 | C10 | C5 | N15 | 121.1° | 120.8° |
| C9 | C10 | C5 | H10 | 117.7° | 120.7° |
| C9 | C10 | N15 | H10 | 118.3° | 118.5° |
| C10 | C9 | N8 | C11 | 129.3° | 114.3° |
| C9 | C10 | N15 | C16 | 79.0° | 86.3° |
| C9 | C10 | C5 | C4 | 167.6° | 155.1° |
| C9 | C10 | C5 | C6 | 10.4° | 26.1° |
| C10 | C9 | N8 | S7 | 77.4° | 65.7° |
| C9 | C10 | N15 | HNF | 46.3° | 27.6° |
| N8 | C9 | H91 | H92 | 119.8° | 119.1° |
| N8 | C9 | C10 | C5 | 47.6° | 57.9° |
| N8 | C9 | C10 | N15 | 170.9° | 178.6° |
| N8 | C9 | C10 | H10 | 67.6° | 62.8° |
| C9 | N8 | C11 | C12 | 87.9° | 90.1° |
| C9 | N8 | C11 | S7 | 151.1° | 180.0° |
| C9 | N8 | C11 | H111 | 146.9° | 149.9° |
| C9 | N8 | C11 | H112 | 37.4° | 30.0° |
| C9 | N8 | S7 | C6 | 56.4° | 36.8° |
| C9 | N8 | S7 | O3B | 59.5° | 148.5° |
| C9 | N8 | S7 | O4B | 176.9° | 75.0° |
| H91 | C9 | C10 | C5 | 172.9° | 178.4° |
| H91 | C9 | C10 | N15 | 63.8° | 60.8° |
| H91 | C9 | C10 | H10 | 57.7° | 57.7° |
| H91 | C9 | N8 | C11 | 4.1° | 6.2° |
| H91 | C9 | N8 | S7 | 157.4° | 173.8° |
| H92 | C9 | C10 | C5 | 77.8° | 62.6° |
| H92 | C9 | C10 | N15 | 45.6° | 58.1° |
| H92 | C9 | C10 | H10 | 167.1° | 176.6° |
| H92 | C9 | N8 | C11 | 105.4° | 125.2° |
| H92 | C9 | N8 | S7 | 47.9° | 54.8° |
| C5 | C10 | N15 | H10 | 115.5° | 118.6° |
| C5 | C10 | N15 | C16 | 154.8° | 150.8° |
| C10 | C5 | C4 | C6 | 178.1° | 178.8° |
| C10 | C5 | C4 | H4 | 3.1° | 1.8° |
| C10 | C5 | C6 | S2 | 176.6° | 178.3° |
| C10 | C5 | C6 | S7 | 7.5° | 1.9° |
| C5 | C10 | N15 | HNF | 80.0° | 95.3° |
| C10 | N15 | C16 | HNF | 125.3° | 113.9° |
| C10 | N15 | C16 | C17 | 177.5° | 174.9° |
| C10 | N15 | C16 | H161 | 57.3° | 54.9° |
| C10 | N15 | C16 | H162 | 52.2° | 65.1° |
| N15 | C10 | C5 | C4 | 46.5° | 34.3° |
| N15 | C10 | C5 | C6 | 131.5° | 146.9° |
| H10 | C10 | N15 | C16 | 39.3° | 32.3° |
| H10 | C10 | C5 | C4 | 74.7° | 84.2° |
| H10 | C10 | C5 | C6 | 107.3° | 94.6° |
| H10 | C10 | N15 | HNF | 164.6° | 146.1° |
| C12 | C11 | N8 | H111 | 125.3° | 120.0° |
| C12 | C11 | N8 | H112 | 125.2° | 120.0° |
| C12 | C11 | H111 | H112 | 119.9° | 120.1° |
| C11 | C12 | O13 | H121 | 125.3° | 120.1° |
| C11 | C12 | O13 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 118.0° | 120.0° |
| C11 | C12 | O13 | C14 | 69.4° | 180.0° |
| C12 | C11 | N8 | S7 | 121.0° | 90.0° |
| N8 | C11 | H111 | H112 | 119.9° | 120.0° |
| N8 | C11 | C12 | O13 | 170.3° | 60.0° |
| N8 | C11 | C12 | H121 | 64.4° | 180.0° |
| N8 | C11 | C12 | H122 | 45.0° | 60.1° |
| C11 | N8 | S7 | C6 | 152.8° | 143.1° |
| C11 | N8 | S7 | O3B | 91.3° | 31.5° |
| C11 | N8 | S7 | O4B | 32.4° | 105.1° |
| H111 | C11 | C12 | O13 | 64.5° | 60.0° |
| H111 | C11 | C12 | H121 | 60.9° | 60.1° |
| H111 | C11 | C12 | H122 | 170.3° | 180.0° |
| H111 | C11 | N8 | S7 | 4.3° | 30.0° |
| H112 | C11 | C12 | O13 | 45.0° | 180.0° |
| H112 | C11 | C12 | H121 | 170.4° | 60.0° |
| H112 | C11 | C12 | H122 | 80.2° | 59.9° |
| H112 | C11 | N8 | S7 | 113.8° | 150.0° |
| O13 | C12 | H121 | H122 | 118.0° | 120.0° |
| C12 | O13 | C14 | H141 | 180.0° | 180.0° |
| C12 | O13 | C14 | H142 | 54.7° | 60.0° |
| C12 | O13 | C14 | H143 | 54.8° | 60.0° |
| H121 | C12 | O13 | C14 | 55.9° | 59.9° |
| H122 | C12 | O13 | C14 | 165.3° | 60.0° |
| O13 | C14 | H141 | H142 | 125.2° | 120.0° |
| O13 | C14 | H141 | H143 | 125.2° | 119.9° |
| O13 | C14 | H142 | H143 | 116.6° | 120.0° |
| H141 | C14 | H142 | H143 | 116.7° | 120.0° |
| N15 | C16 | C17 | H161 | 125.3° | 120.0° |
| N15 | C16 | C17 | H162 | 125.2° | 120.0° |
| N15 | C16 | H161 | H162 | 116.7° | 119.9° |
| N15 | C16 | C17 | H171 | 180.0° | 180.0° |
| N15 | C16 | C17 | H172 | 54.7° | 60.0° |
| N15 | C16 | C17 | H173 | 54.7° | 59.9° |
| C17 | C16 | H161 | H162 | 116.6° | 120.0° |
| C17 | C16 | N15 | HNF | 57.3° | 71.2° |
| C16 | C17 | H171 | H172 | 125.3° | 120.0° |
| C16 | C17 | H171 | H173 | 125.3° | 120.1° |
| C16 | C17 | H172 | H173 | 116.6° | 120.0° |
| H161 | C16 | N15 | HNF | 68.0° | 168.7° |
| H161 | C16 | C17 | H171 | 54.7° | 60.0° |
| H161 | C16 | C17 | H172 | 180.0° | 60.0° |
| H161 | C16 | C17 | H173 | 70.6° | 179.9° |
| H162 | C16 | N15 | HNF | 177.5° | 48.7° |
| H162 | C16 | C17 | H171 | 54.8° | 60.0° |
| H162 | C16 | C17 | H172 | 70.5° | 180.0° |
| H162 | C16 | C17 | H173 | 180.0° | 60.1° |
| O1A | S1 | O2A | N21 | 121.9° | 123.1° |
| O1A | S1 | N21 | HNL1 | 59.8° | 67.3° |
| O1A | S1 | N21 | HNL2 | 65.4° | 112.7° |
| O2A | S1 | N21 | HNL1 | 63.3° | 67.4° |
| O2A | S1 | N21 | HNL2 | 171.4° | 112.6° |
| S1 | N21 | HNL1 | HNL2 | 125.2° | 180.0° |
| C4 | C5 | C6 | S2 | 1.8° | 0.6° |
| C4 | C5 | C6 | S7 | 174.0° | 179.2° |
| H4 | C4 | C5 | C6 | 178.7° | 179.4° |
| C5 | C6 | S2 | S7 | 176.1° | 179.8° |
| C5 | C6 | S7 | O3B | 107.6° | 117.7° |
| C5 | C6 | S7 | O4B | 134.5° | 105.7° |
| C5 | C6 | S7 | N8 | 12.3° | 6.0° |
| S2 | C6 | S7 | O3B | 76.8° | 62.5° |
| S2 | C6 | S7 | O4B | 41.2° | 74.1° |
| S2 | C6 | S7 | N8 | 163.3° | 174.2° |
| C6 | S7 | O3B | O4B | 121.2° | 125.5° |
| C6 | S7 | O3B | N8 | 111.2° | 109.1° |
| C6 | S7 | O4B | N8 | 113.8° | 109.1° |
| O3B | S7 | O4B | N8 | 127.3° | 125.4° |
| H171 | C17 | H172 | H173 | 116.6° | 119.9° |
