A1L4X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | doub | 1.29Å | 1.41Å | Aromatic |
| N1 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | N | sing | 1.29Å | 1.40Å | Aromatic |
| N4 | C20 | sing | 1.40Å | 1.43Å | |
| C8 | C9 | sing | 1.48Å | 1.51Å | |
| C8 | C7 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C9 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| N | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| O2 | C15 | doub | 1.22Å | 1.22Å | |
| C12 | C15 | sing | 1.48Å | 1.52Å | |
| C12 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | N3 | sing | 1.35Å | 1.33Å | |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C16 | sing | 1.40Å | 1.47Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| N3 | C16 | sing | 1.40Å | 1.39Å | |
| C16 | C18 | doub | 1.38Å | 1.46Å | Aromatic |
| C19 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C22 | sing | 1.48Å | 1.49Å | |
| C22 | O3 | sing | 1.35Å | 1.43Å | Aromatic |
| C22 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| O3 | C23 | sing | 1.34Å | 1.43Å | Aromatic |
| C25 | C24 | sing | 1.41Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.35Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| S1 | O4 | doub | 1.42Å | 0.00Å | |
| S1 | O1 | doub | 1.42Å | 0.00Å | |
| S1 | C4 | sing | 1.76Å | 0.00Å | |
| C4 | C5 | sing | 1.38Å | 0.00Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
| C6 | C26 | sing | 1.38Å | 0.00Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 0.00Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 0.00Å | Aromatic |
| C28 | C4 | doub | 1.38Å | 0.00Å | Aromatic |
| S1 | C1 | sing | 1.81Å | 0.00Å | |
| C5 | H16 | sing | 1.08Å | 0.00Å | |
| C6 | H17 | sing | 1.08Å | 0.00Å | |
| C26 | H18 | sing | 1.08Å | 0.00Å | |
| C27 | H19 | sing | 1.08Å | 0.00Å | |
| C28 | H20 | sing | 1.08Å | 0.00Å | |
| C1 | H21 | sing | 1.09Å | 0.00Å | |
| C1 | H22 | sing | 1.09Å | 0.00Å | |
| C1 | N | sing | 1.46Å | 33.68Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C8 | 108.0° | 108.7° |
| N1 | N2 | N | 107.2° | 110.5° |
| N1 | C8 | C9 | 123.4° | 126.9° |
| N1 | C8 | C7 | 108.7° | 106.1° |
| N2 | N | C7 | 107.7° | 108.5° |
| N2 | N | C1 | 50.1° | 125.7° |
| N4 | C20 | C21 | 124.1° | 120.0° |
| N4 | C20 | C16 | 118.2° | 119.9° |
| C20 | N4 | H9 | 109.5° | 119.9° |
| C20 | N4 | H10 | 109.5° | 120.1° |
| C9 | C8 | C7 | 127.6° | 126.9° |
| C8 | C9 | C13 | 117.4° | 120.0° |
| C8 | C9 | C11 | 119.8° | 120.0° |
| C8 | C7 | N | 108.3° | 106.1° |
| C8 | C7 | H14 | 125.8° | 127.0° |
| C14 | C13 | C9 | 121.0° | 120.0° |
| C13 | C14 | C12 | 115.8° | 119.9° |
| C13 | C14 | H5 | 122.1° | 120.0° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C9 | C11 | 122.7° | 120.0° |
| C9 | C13 | H13 | 119.5° | 120.0° |
| C14 | C12 | C15 | 120.6° | 120.0° |
| C14 | C12 | C10 | 122.6° | 120.0° |
| C12 | C14 | H5 | 122.1° | 120.0° |
| C9 | C11 | C10 | 118.1° | 120.1° |
| C9 | C11 | H12 | 120.9° | 119.9° |
| N | C7 | H14 | 125.8° | 127.0° |
| C7 | N | C1 | 65.1° | 125.8° |
| O2 | C15 | C12 | 121.6° | 120.0° |
| O2 | C15 | N3 | 119.8° | 120.0° |
| C15 | C12 | C10 | 116.8° | 120.1° |
| C12 | C15 | N3 | 118.3° | 120.0° |
| C12 | C10 | C11 | 119.7° | 120.0° |
| C12 | C10 | H1 | 120.2° | 120.0° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H12 | 121.0° | 120.0° |
| C15 | N3 | C16 | 125.3° | 120.0° |
| C15 | N3 | H8 | 117.3° | 120.0° |
| C21 | C20 | C16 | 117.4° | 120.1° |
| C20 | C21 | C19 | 120.6° | 120.2° |
| C20 | C21 | H4 | 119.7° | 119.9° |
| C20 | C16 | N3 | 121.1° | 120.0° |
| C20 | C16 | C18 | 121.1° | 119.9° |
| C21 | C19 | C17 | 121.7° | 120.0° |
| C21 | C19 | H3 | 119.1° | 119.9° |
| C19 | C21 | H4 | 119.7° | 120.0° |
| N3 | C16 | C18 | 117.8° | 120.0° |
| C16 | N3 | H8 | 117.3° | 120.0° |
| C16 | C18 | C17 | 117.7° | 119.8° |
| C16 | C18 | H2 | 121.1° | 120.1° |
| C19 | C17 | C18 | 121.2° | 120.0° |
| C19 | C17 | C22 | 121.2° | 120.0° |
| C17 | C19 | H3 | 119.1° | 120.0° |
| C18 | C17 | C22 | 117.5° | 120.0° |
| C17 | C18 | H2 | 121.2° | 120.1° |
| C17 | C22 | O3 | 127.4° | 125.9° |
| C17 | C22 | C25 | 121.0° | 125.9° |
| O3 | C22 | C25 | 111.6° | 108.1° |
| C22 | O3 | C23 | 105.4° | 109.4° |
| C22 | C25 | C24 | 104.7° | 106.7° |
| C22 | C25 | H7 | 127.6° | 126.6° |
| O3 | C23 | C24 | 106.0° | 108.7° |
| O3 | C23 | H11 | 127.0° | 125.7° |
| C25 | C24 | C23 | 112.2° | 107.1° |
| C25 | C24 | H6 | 123.9° | 126.4° |
| C24 | C25 | H7 | 127.7° | 126.7° |
| C23 | C24 | H6 | 123.9° | 126.5° |
| C24 | C23 | H11 | 127.0° | 125.7° |
| H9 | N4 | H10 | 109.4° | 120.0° |
| O4 | S1 | O1 | 90.0° | 121.0° |
| O4 | S1 | C4 | 90.0° | 104.3° |
| O4 | S1 | C1 | 90.0° | 110.5° |
| O1 | S1 | C4 | 90.0° | 104.3° |
| O1 | S1 | C1 | 90.0° | 110.5° |
| S1 | C4 | C5 | 90.0° | 120.0° |
| S1 | C4 | C28 | 90.0° | 120.0° |
| C4 | S1 | C1 | 90.0° | 104.5° |
| C4 | C5 | C6 | 90.0° | 120.0° |
| C5 | C4 | C28 | 90.0° | 120.0° |
| C4 | C5 | H16 | 90.0° | 120.0° |
| C5 | C6 | C26 | 90.0° | 120.0° |
| C6 | C5 | H16 | 90.0° | 120.0° |
| C5 | C6 | H17 | 90.0° | 120.0° |
| C6 | C26 | C27 | 90.0° | 120.0° |
| C26 | C6 | H17 | 90.0° | 120.0° |
| C6 | C26 | H18 | 90.0° | 120.0° |
| C26 | C27 | C28 | 90.0° | 120.0° |
| C27 | C26 | H18 | 90.0° | 120.0° |
| C26 | C27 | H19 | 90.0° | 120.0° |
| C27 | C28 | C4 | 90.0° | 120.0° |
| C28 | C27 | H19 | 90.0° | 120.0° |
| C27 | C28 | H20 | 90.0° | 120.0° |
| C4 | C28 | H20 | 90.0° | 120.0° |
| S1 | C1 | H21 | 90.0° | 109.5° |
| S1 | C1 | H22 | 90.0° | 109.5° |
| S1 | C1 | N | 90.0° | 109.5° |
| H21 | C1 | H22 | 90.0° | 109.4° |
| H21 | C1 | N | 90.0° | 109.4° |
| H22 | C1 | N | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C8 | C9 | 176.1° | 180.0° |
| N2 | N1 | C8 | C7 | 2.1° | 0.2° |
| N1 | N2 | N | C7 | 0.3° | 0.0° |
| N1 | N2 | N | C1 | 32.9° | 179.9° |
| C8 | N1 | N2 | N | 1.2° | 0.1° |
| N1 | C8 | C9 | C7 | 172.8° | 179.7° |
| N1 | C8 | C9 | C13 | 20.1° | 179.7° |
| N1 | C8 | C9 | C11 | 163.2° | 0.3° |
| N1 | C8 | C7 | N | 2.4° | 0.2° |
| N1 | C8 | C7 | H14 | 177.7° | 179.9° |
| N2 | N | C7 | C8 | 1.6° | 0.2° |
| N2 | N | C7 | C1 | 27.1° | 180.0° |
| N2 | N | C7 | H14 | 178.4° | 179.9° |
| N2 | N | C1 | S1 | 90.0° | 89.9° |
| N2 | N | C1 | H21 | 90.0° | 150.0° |
| N2 | N | C1 | H22 | 90.0° | 30.1° |
| N4 | C20 | C21 | C16 | 174.6° | 179.2° |
| N4 | C20 | C21 | C19 | 179.7° | 180.0° |
| N4 | C20 | C16 | N3 | 2.0° | 0.2° |
| N4 | C20 | C16 | C18 | 178.9° | 179.7° |
| N4 | C20 | C21 | H4 | 0.3° | 0.9° |
| C20 | N4 | H9 | H10 | 120.0° | 180.0° |
| C8 | C9 | C13 | C14 | 179.9° | 179.7° |
| C8 | C9 | C13 | C11 | 176.6° | 179.9° |
| C9 | C8 | C7 | N | 176.0° | 180.0° |
| C8 | C9 | C11 | C10 | 179.5° | 180.0° |
| C8 | C9 | C11 | H12 | 0.5° | 0.0° |
| C8 | C9 | C13 | H13 | 0.1° | 0.1° |
| C9 | C8 | C7 | H14 | 4.0° | 0.1° |
| C7 | C8 | C9 | C13 | 152.7° | 0.1° |
| C7 | C8 | C9 | C11 | 24.0° | 180.0° |
| C8 | C7 | N | H14 | 180.0° | 179.9° |
| C8 | C7 | N | C1 | 28.6° | 179.8° |
| C14 | C13 | C9 | H13 | 180.0° | 179.8° |
| C13 | C14 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C9 | C11 | 3.3° | 0.2° |
| C13 | C14 | C12 | C15 | 179.6° | 180.0° |
| C13 | C14 | C12 | C10 | 0.3° | 0.0° |
| C9 | C13 | C14 | C12 | 1.9° | 0.2° |
| C13 | C9 | C11 | C10 | 3.0° | 0.0° |
| C9 | C13 | C14 | H5 | 178.1° | 179.8° |
| C13 | C9 | C11 | H12 | 177.0° | 180.0° |
| C14 | C12 | C15 | O2 | 14.8° | 180.0° |
| C14 | C12 | C15 | C10 | 179.3° | 180.0° |
| C14 | C12 | C10 | C11 | 0.1° | 0.2° |
| C14 | C12 | C15 | N3 | 159.7° | 0.0° |
| C14 | C12 | C10 | H1 | 179.9° | 180.0° |
| C12 | C14 | C13 | H13 | 178.1° | 180.0° |
| C9 | C11 | C10 | C12 | 1.4° | 0.2° |
| C9 | C11 | C10 | H12 | 180.0° | 180.0° |
| C9 | C11 | C10 | H1 | 178.6° | 180.0° |
| C11 | C9 | C13 | H13 | 176.6° | 180.0° |
| C7 | N | C1 | S1 | 90.0° | 90.0° |
| C7 | N | C1 | H21 | 90.0° | 30.0° |
| C7 | N | C1 | H22 | 90.0° | 149.9° |
| O2 | C15 | C12 | N3 | 174.5° | 180.0° |
| O2 | C15 | C12 | C10 | 164.6° | 0.1° |
| O2 | C15 | N3 | C16 | 2.6° | 5.5° |
| O2 | C15 | N3 | H8 | 177.4° | 174.4° |
| C15 | C12 | C10 | C11 | 179.4° | 179.8° |
| C12 | C15 | N3 | C16 | 177.2° | 174.5° |
| C15 | C12 | C10 | H1 | 0.6° | 0.0° |
| C15 | C12 | C14 | H5 | 0.4° | 0.0° |
| C12 | C15 | N3 | H8 | 2.8° | 5.6° |
| C12 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C12 | C15 | N3 | 21.0° | 180.0° |
| C10 | C12 | C14 | H5 | 179.7° | 180.0° |
| C12 | C10 | C11 | H12 | 178.6° | 179.8° |
| C15 | N3 | C16 | C20 | 57.5° | 155.1° |
| C15 | N3 | C16 | H8 | 180.0° | 179.9° |
| C15 | N3 | C16 | C18 | 121.6° | 24.9° |
| C20 | C21 | C19 | H4 | 180.0° | 179.1° |
| C21 | C20 | C16 | N3 | 176.9° | 179.4° |
| C21 | C20 | C16 | C18 | 4.0° | 0.5° |
| C20 | C21 | C19 | C17 | 5.7° | 0.5° |
| C20 | C21 | C19 | H3 | 174.2° | 179.4° |
| C21 | C20 | N4 | H9 | 180.0° | 0.0° |
| C21 | C20 | N4 | H10 | 60.0° | 180.0° |
| C16 | C20 | C21 | C19 | 5.8° | 0.8° |
| C20 | C16 | N3 | C18 | 179.1° | 180.0° |
| C20 | C16 | C18 | C17 | 1.9° | 0.0° |
| C20 | C16 | C18 | H2 | 178.1° | 179.7° |
| C16 | C20 | C21 | H4 | 174.2° | 179.9° |
| C20 | C16 | N3 | H8 | 122.5° | 24.8° |
| C16 | C20 | N4 | H9 | 5.5° | 179.2° |
| C16 | C20 | N4 | H10 | 114.5° | 0.8° |
| C21 | C19 | C17 | H3 | 180.0° | 180.0° |
| C21 | C19 | C17 | C18 | 3.5° | 0.0° |
| C21 | C19 | C17 | C22 | 179.9° | 180.0° |
| N3 | C16 | C18 | C17 | 179.0° | 180.0° |
| N3 | C16 | C18 | H2 | 1.0° | 0.3° |
| C16 | C18 | C17 | C19 | 1.6° | 0.3° |
| C16 | C18 | C17 | H2 | 180.0° | 179.7° |
| C16 | C18 | C17 | C22 | 178.1° | 179.7° |
| C18 | C16 | N3 | H8 | 58.4° | 155.2° |
| C19 | C17 | C18 | C22 | 176.5° | 180.0° |
| C19 | C17 | C22 | O3 | 19.3° | 179.9° |
| C19 | C17 | C22 | C25 | 163.6° | 0.1° |
| C19 | C17 | C18 | H2 | 178.4° | 180.0° |
| C17 | C19 | C21 | H4 | 174.3° | 179.7° |
| C18 | C17 | C22 | O3 | 157.2° | 0.1° |
| C18 | C17 | C22 | C25 | 19.9° | 180.0° |
| C18 | C17 | C19 | H3 | 176.5° | 180.0° |
| C17 | C22 | O3 | C25 | 177.3° | 179.9° |
| C17 | C22 | O3 | C23 | 175.7° | 179.8° |
| C17 | C22 | C25 | C24 | 174.4° | 179.9° |
| C22 | C17 | C18 | H2 | 1.9° | 0.0° |
| C22 | C17 | C19 | H3 | 0.0° | 0.0° |
| C17 | C22 | C25 | H7 | 5.6° | 0.0° |
| O3 | C22 | C25 | C24 | 3.2° | 0.0° |
| C22 | O3 | C23 | C24 | 0.5° | 0.5° |
| O3 | C22 | C25 | H7 | 176.8° | 179.9° |
| C22 | O3 | C23 | H11 | 179.5° | 179.7° |
| C25 | C22 | O3 | C23 | 1.7° | 0.3° |
| C22 | C25 | C24 | H7 | 180.0° | 180.0° |
| C22 | C25 | C24 | C23 | 3.5° | 0.2° |
| C22 | C25 | C24 | H6 | 176.5° | 180.0° |
| O3 | C23 | C24 | C25 | 2.6° | 0.4° |
| O3 | C23 | C24 | H11 | 180.0° | 179.8° |
| O3 | C23 | C24 | H6 | 177.4° | 179.8° |
| C25 | C24 | C23 | H6 | 180.0° | 179.7° |
| C25 | C24 | C23 | H11 | 177.4° | 179.8° |
| C23 | C24 | C25 | H7 | 176.5° | 179.8° |
| H1 | C10 | C11 | H12 | 1.4° | 0.0° |
| H3 | C19 | C21 | H4 | 5.8° | 0.3° |
| H5 | C14 | C13 | H13 | 1.9° | 0.0° |
| H6 | C24 | C25 | H7 | 3.5° | 0.1° |
| H6 | C24 | C23 | H11 | 2.6° | 0.0° |
| H14 | C7 | N | C1 | 151.4° | 0.1° |
| O4 | S1 | O1 | C4 | 90.0° | 116.8° |
| O4 | S1 | O1 | C1 | 90.0° | 131.4° |
| O4 | S1 | C4 | C1 | 90.0° | 116.1° |
| O4 | S1 | C4 | C5 | 90.0° | 153.9° |
| O4 | S1 | C4 | C28 | 90.0° | 25.8° |
| O4 | S1 | C1 | H21 | 90.0° | 51.7° |
| O4 | S1 | C1 | H22 | 90.0° | 171.6° |
| O4 | S1 | C1 | N | 90.0° | 68.3° |
| O1 | S1 | C4 | C1 | 90.0° | 116.0° |
| O1 | S1 | C4 | C5 | 90.0° | 26.1° |
| O1 | S1 | C4 | C28 | 90.0° | 153.7° |
| O1 | S1 | C1 | H21 | 90.0° | 171.6° |
| O1 | S1 | C1 | H22 | 90.0° | 51.7° |
| O1 | S1 | C1 | N | 90.0° | 68.4° |
| S1 | C4 | C5 | C28 | 90.0° | 179.7° |
| S1 | C4 | C5 | C6 | 90.0° | 180.0° |
| S1 | C4 | C28 | C27 | 90.0° | 179.8° |
| S1 | C4 | C5 | H16 | 90.0° | 0.0° |
| S1 | C4 | C28 | H20 | 90.0° | 0.2° |
| C4 | S1 | C1 | H21 | 90.0° | 60.0° |
| C4 | S1 | C1 | H22 | 90.0° | 59.9° |
| C4 | S1 | C1 | N | 90.0° | 180.0° |
| C4 | C5 | C6 | H16 | 90.0° | 180.0° |
| C4 | C5 | C6 | C26 | 90.0° | 0.0° |
| C5 | C4 | C28 | C27 | 90.0° | 0.5° |
| C5 | C4 | S1 | C1 | 90.0° | 90.0° |
| C4 | C5 | C6 | H17 | 90.0° | 179.9° |
| C5 | C4 | C28 | H20 | 90.0° | 179.9° |
| C5 | C6 | C26 | H17 | 90.0° | 179.9° |
| C5 | C6 | C26 | C27 | 90.0° | 0.1° |
| C6 | C5 | C4 | C28 | 90.0° | 0.2° |
| C5 | C6 | C26 | H18 | 90.0° | 180.0° |
| C6 | C26 | C27 | H18 | 90.0° | 179.9° |
| C6 | C26 | C27 | C28 | 90.0° | 0.2° |
| C26 | C6 | C5 | H16 | 90.0° | 180.0° |
| C6 | C26 | C27 | H19 | 90.0° | 180.0° |
| C26 | C27 | C28 | H19 | 90.0° | 179.8° |
| C26 | C27 | C28 | C4 | 90.0° | 0.4° |
| C27 | C26 | C6 | H17 | 90.0° | 180.0° |
| C26 | C27 | C28 | H20 | 90.0° | 180.0° |
| C27 | C28 | C4 | H20 | 90.0° | 179.6° |
| C28 | C27 | C26 | H18 | 90.0° | 179.8° |
| C28 | C4 | S1 | C1 | 90.0° | 90.3° |
| C28 | C4 | C5 | H16 | 90.0° | 179.7° |
| C4 | C28 | C27 | H19 | 90.0° | 179.7° |
| S1 | C1 | H21 | H22 | 90.0° | 120.0° |
| S1 | C1 | H21 | N | 90.0° | 120.1° |
| S1 | C1 | H22 | N | 90.0° | 120.1° |
| H16 | C5 | C6 | H17 | 90.0° | 0.1° |
| H17 | C6 | C26 | H18 | 90.0° | 0.1° |
| H18 | C26 | C27 | H19 | 90.0° | 0.0° |
| H19 | C27 | C28 | H20 | 90.0° | 0.2° |
| H21 | C1 | H22 | N | 90.0° | 119.9° |
