A1LZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | O2 | sing | 1.43Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C11 | sing | 1.36Å | 1.37Å | |
| C22 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| O3 | C19 | doub | 1.22Å | 1.26Å | |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| C18 | C19 | sing | 1.47Å | 1.51Å | |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | O4 | sing | 1.35Å | 1.26Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.39Å | |
| N4 | C5 | sing | 1.39Å | 1.36Å | |
| C6 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C6 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.35Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N4 | H24 | sing | 0.97Å | 1.00Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å | |
| O4 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | O2 | 105.2° | 109.5° |
| C10 | C9 | C8 | 111.0° | 109.5° |
| C10 | C9 | H5 | 109.1° | 109.4° |
| C10 | C9 | H6 | 109.1° | 109.5° |
| C9 | C10 | H7 | 110.5° | 109.4° |
| C9 | C10 | H8 | 110.5° | 109.5° |
| C10 | O2 | C11 | 118.8° | 117.0° |
| O2 | C10 | H7 | 110.5° | 109.5° |
| O2 | C10 | H8 | 110.5° | 109.5° |
| C9 | C8 | C7 | 111.1° | 109.4° |
| C9 | C8 | H3 | 109.1° | 109.5° |
| C9 | C8 | H4 | 109.1° | 109.5° |
| C8 | C9 | H5 | 109.1° | 109.5° |
| C8 | C9 | H6 | 109.1° | 109.5° |
| C22 | C23 | C11 | 119.4° | 120.1° |
| C23 | C22 | C14 | 121.8° | 119.9° |
| C23 | C22 | H22 | 119.1° | 120.0° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C23 | C11 | O2 | 120.4° | 120.0° |
| C23 | C11 | C12 | 120.0° | 120.1° |
| C11 | C23 | H23 | 120.3° | 119.9° |
| O2 | C11 | C12 | 119.6° | 119.9° |
| C22 | C14 | C15 | 120.7° | 120.0° |
| C22 | C14 | C13 | 117.6° | 119.9° |
| C14 | C22 | H22 | 119.1° | 120.1° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C11 | C12 | H9 | 120.0° | 119.9° |
| C20 | C21 | C15 | 121.2° | 120.0° |
| C21 | C20 | C18 | 120.5° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | H21 | 119.4° | 120.0° |
| C21 | C15 | C14 | 121.1° | 120.0° |
| C21 | C15 | C16 | 117.7° | 120.0° |
| C15 | C21 | H21 | 119.4° | 120.0° |
| C20 | C18 | C19 | 120.4° | 120.0° |
| C20 | C18 | C17 | 119.1° | 119.9° |
| C18 | C20 | H20 | 119.8° | 120.0° |
| C15 | C14 | C13 | 121.5° | 120.1° |
| C14 | C15 | C16 | 121.1° | 120.0° |
| C14 | C13 | C12 | 121.2° | 119.9° |
| C14 | C13 | H10 | 119.4° | 120.1° |
| C13 | C12 | H9 | 120.1° | 120.0° |
| C12 | C13 | H10 | 119.4° | 120.0° |
| C15 | C16 | C17 | 121.3° | 120.0° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C8 | C7 | O1 | 104.8° | 109.4° |
| C8 | C7 | H1 | 110.6° | 109.5° |
| C8 | C7 | H2 | 110.6° | 109.5° |
| C7 | C8 | H3 | 109.1° | 109.5° |
| C7 | C8 | H4 | 109.1° | 109.5° |
| O3 | C19 | C18 | 118.0° | 120.0° |
| O3 | C19 | O4 | 124.2° | 120.0° |
| C7 | O1 | C6 | 133.4° | 117.0° |
| O1 | C7 | H1 | 110.6° | 109.5° |
| O1 | C7 | H2 | 110.6° | 109.5° |
| C19 | C18 | C17 | 120.5° | 120.1° |
| C18 | C19 | O4 | 117.8° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | H17 | 119.9° | 119.9° |
| C19 | O4 | H26 | 109.5° | 117.0° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| O1 | C6 | C5 | 124.4° | 120.8° |
| O1 | C6 | C3 | 117.9° | 120.8° |
| N4 | C5 | C6 | 121.1° | 120.5° |
| N4 | C5 | N3 | 118.1° | 120.5° |
| C5 | N4 | H24 | 109.5° | 120.0° |
| C5 | N4 | H25 | 109.5° | 120.0° |
| C5 | C6 | C3 | 117.6° | 118.4° |
| C6 | C5 | N3 | 120.8° | 119.0° |
| C6 | C3 | C2 | 121.0° | 120.4° |
| C6 | C3 | N1 | 121.4° | 119.2° |
| C5 | N3 | C4 | 116.8° | 120.6° |
| C1 | C2 | C3 | 111.3° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.4° |
| C2 | C1 | H15 | 109.4° | 109.5° |
| C1 | C2 | H18 | 109.0° | 109.5° |
| C1 | C2 | H19 | 109.0° | 109.5° |
| C2 | C3 | N1 | 117.7° | 120.4° |
| C3 | C2 | H18 | 109.0° | 109.5° |
| C3 | C2 | H19 | 109.0° | 109.5° |
| C3 | N1 | C4 | 117.7° | 121.0° |
| N3 | C4 | N1 | 125.7° | 121.8° |
| N3 | C4 | N2 | 117.6° | 119.1° |
| N1 | C4 | N2 | 116.7° | 119.1° |
| C4 | N2 | H11 | 109.5° | 120.0° |
| C4 | N2 | H12 | 109.4° | 120.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H11 | N2 | H12 | 109.5° | 120.0° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H18 | C2 | H19 | 109.5° | 109.4° |
| H24 | N4 | H25 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | O2 | H7 | 119.3° | 120.0° |
| C9 | C10 | O2 | H8 | 119.3° | 120.0° |
| C10 | C9 | C8 | H5 | 120.2° | 120.0° |
| C10 | C9 | C8 | H6 | 120.2° | 120.0° |
| C9 | C10 | O2 | C11 | 168.4° | 180.0° |
| C10 | C9 | C8 | C7 | 88.2° | 180.0° |
| C10 | C9 | C8 | H3 | 151.5° | 60.0° |
| C10 | C9 | C8 | H4 | 32.0° | 60.0° |
| C10 | C9 | H5 | H6 | 119.3° | 120.0° |
| C9 | C10 | H7 | H8 | 122.0° | 120.0° |
| O2 | C10 | C9 | C8 | 76.7° | 180.0° |
| C10 | O2 | C11 | C23 | 2.4° | 0.3° |
| C10 | O2 | C11 | C12 | 178.3° | 180.0° |
| O2 | C10 | C9 | H5 | 163.0° | 60.0° |
| O2 | C10 | C9 | H6 | 43.5° | 60.0° |
| O2 | C10 | H7 | H8 | 122.0° | 120.0° |
| C9 | C8 | C7 | H3 | 120.3° | 120.0° |
| C9 | C8 | C7 | H4 | 120.2° | 120.0° |
| C9 | C8 | C7 | O1 | 130.3° | 180.0° |
| C9 | C8 | C7 | H1 | 11.0° | 60.0° |
| C9 | C8 | C7 | H2 | 110.4° | 60.0° |
| C9 | C8 | H3 | H4 | 119.2° | 120.0° |
| C8 | C9 | H5 | H6 | 119.3° | 120.0° |
| C8 | C9 | C10 | H7 | 163.9° | 60.0° |
| C8 | C9 | C10 | H8 | 42.6° | 60.0° |
| C22 | C23 | C11 | H23 | 180.0° | 180.0° |
| C22 | C23 | C11 | O2 | 179.1° | 180.0° |
| C23 | C22 | C14 | H22 | 180.0° | 179.9° |
| C22 | C23 | C11 | C12 | 0.1° | 0.3° |
| C23 | C22 | C14 | C15 | 177.0° | 180.0° |
| C23 | C22 | C14 | C13 | 3.3° | 0.2° |
| C23 | C11 | O2 | C12 | 179.3° | 179.7° |
| C11 | C23 | C22 | C14 | 1.6° | 0.1° |
| C23 | C11 | C12 | C13 | 0.5° | 0.3° |
| C23 | C11 | C12 | H9 | 179.5° | 180.0° |
| C11 | C23 | C22 | H22 | 178.4° | 180.0° |
| O2 | C11 | C12 | C13 | 178.8° | 180.0° |
| C11 | O2 | C10 | H7 | 72.2° | 60.0° |
| C11 | O2 | C10 | H8 | 49.1° | 60.0° |
| O2 | C11 | C12 | H9 | 1.2° | 0.3° |
| O2 | C11 | C23 | H23 | 0.9° | 0.0° |
| C22 | C14 | C15 | C21 | 18.6° | 180.0° |
| C22 | C14 | C15 | C13 | 173.4° | 179.7° |
| C22 | C14 | C13 | C12 | 3.6° | 0.3° |
| C22 | C14 | C15 | C16 | 159.8° | 0.3° |
| C22 | C14 | C13 | H10 | 176.4° | 179.7° |
| C14 | C22 | C23 | H23 | 178.4° | 180.0° |
| C11 | C12 | C13 | C14 | 2.3° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.7° |
| C11 | C12 | C13 | H10 | 177.8° | 179.9° |
| C12 | C11 | C23 | H23 | 179.8° | 179.7° |
| C20 | C21 | C15 | H21 | 180.0° | 179.4° |
| C21 | C20 | C18 | H20 | 180.0° | 179.7° |
| C20 | C21 | C15 | C14 | 179.1° | 179.7° |
| C20 | C21 | C15 | C16 | 0.5° | 0.6° |
| C21 | C20 | C18 | C19 | 179.0° | 179.7° |
| C21 | C20 | C18 | C17 | 0.8° | 0.4° |
| C15 | C21 | C20 | C18 | 0.2° | 0.6° |
| C21 | C15 | C14 | C16 | 178.5° | 179.7° |
| C21 | C15 | C14 | C13 | 167.9° | 0.3° |
| C21 | C15 | C16 | C17 | 0.1° | 0.3° |
| C21 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C21 | C20 | H20 | 179.8° | 179.7° |
| C20 | C18 | C19 | O3 | 6.5° | 180.0° |
| C20 | C18 | C19 | C17 | 178.1° | 180.0° |
| C20 | C18 | C19 | O4 | 171.0° | 0.0° |
| C20 | C18 | C17 | C16 | 1.4° | 0.1° |
| C20 | C18 | C17 | H17 | 178.6° | 180.0° |
| C18 | C20 | C21 | H21 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 177.2° | 180.0° |
| C14 | C15 | C16 | C17 | 178.5° | 180.0° |
| C15 | C14 | C13 | H10 | 2.8° | 0.0° |
| C14 | C15 | C16 | H16 | 1.5° | 0.1° |
| C14 | C15 | C21 | H21 | 0.9° | 0.3° |
| C15 | C14 | C22 | H22 | 3.0° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 13.6° | 180.0° |
| C14 | C13 | C12 | H9 | 177.7° | 179.7° |
| C13 | C14 | C22 | H22 | 176.7° | 179.7° |
| C15 | C16 | C17 | C18 | 1.0° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 178.9° | 180.0° |
| C16 | C15 | C21 | H21 | 179.5° | 180.0° |
| C8 | C7 | O1 | H1 | 119.2° | 120.0° |
| C8 | C7 | O1 | H2 | 119.2° | 120.0° |
| C8 | C7 | O1 | C6 | 102.5° | 175.4° |
| C8 | C7 | H1 | H2 | 122.1° | 120.0° |
| C7 | C8 | H3 | H4 | 119.3° | 120.0° |
| C7 | C8 | C9 | H5 | 32.0° | 60.0° |
| C7 | C8 | C9 | H6 | 151.5° | 60.0° |
| O3 | C19 | C18 | O4 | 177.5° | 180.0° |
| O3 | C19 | C18 | C17 | 175.4° | 0.0° |
| O3 | C19 | O4 | H26 | 0.0° | 0.0° |
| C7 | O1 | C6 | C5 | 17.9° | 85.5° |
| C7 | O1 | C6 | C3 | 159.7° | 94.7° |
| O1 | C7 | H1 | H2 | 122.2° | 120.0° |
| O1 | C7 | C8 | H3 | 109.5° | 60.0° |
| O1 | C7 | C8 | H4 | 10.1° | 60.0° |
| C19 | C18 | C17 | C16 | 179.5° | 179.9° |
| C19 | C18 | C17 | H17 | 0.4° | 0.0° |
| C19 | C18 | C20 | H20 | 1.1° | 0.0° |
| C18 | C19 | O4 | H26 | 177.4° | 180.0° |
| C17 | C18 | C19 | O4 | 7.1° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | H16 | 179.0° | 180.0° |
| C17 | C18 | C20 | H20 | 179.2° | 180.0° |
| O1 | C6 | C5 | N4 | 2.7° | 0.0° |
| O1 | C6 | C5 | C3 | 177.6° | 179.8° |
| O1 | C6 | C5 | N3 | 178.5° | 179.9° |
| O1 | C6 | C3 | C2 | 1.2° | 0.1° |
| O1 | C6 | C3 | N1 | 178.6° | 180.0° |
| C6 | O1 | C7 | H1 | 138.2° | 64.6° |
| C6 | O1 | C7 | H2 | 16.7° | 55.4° |
| N4 | C5 | C6 | N3 | 178.8° | 179.9° |
| N4 | C5 | C6 | C3 | 179.7° | 179.8° |
| N4 | C5 | N3 | C4 | 179.6° | 180.0° |
| C5 | N4 | H24 | H25 | 120.0° | 179.8° |
| C5 | C6 | C3 | C2 | 179.0° | 179.7° |
| C5 | C6 | C3 | N1 | 0.8° | 0.2° |
| C6 | C5 | N3 | C4 | 0.8° | 0.1° |
| C6 | C5 | N4 | H24 | 178.8° | 179.9° |
| C6 | C5 | N4 | H25 | 58.8° | 0.1° |
| C3 | C6 | C5 | N3 | 0.9° | 0.3° |
| C6 | C3 | C2 | C1 | 103.5° | 95.0° |
| C6 | C3 | C2 | N1 | 179.8° | 180.0° |
| C6 | C3 | N1 | C4 | 0.7° | 0.0° |
| C6 | C3 | C2 | H18 | 16.8° | 145.0° |
| C6 | C3 | C2 | H19 | 136.3° | 25.0° |
| C5 | N3 | C4 | N1 | 0.7° | 0.1° |
| C5 | N3 | C4 | N2 | 179.3° | 180.0° |
| N3 | C5 | N4 | H24 | 0.0° | 0.2° |
| N3 | C5 | N4 | H25 | 120.0° | 180.0° |
| C1 | C2 | C3 | H18 | 120.3° | 120.0° |
| C1 | C2 | C3 | H19 | 120.3° | 120.0° |
| C1 | C2 | C3 | N1 | 76.7° | 84.9° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | H18 | H19 | 119.2° | 120.0° |
| C2 | C3 | N1 | C4 | 179.1° | 180.0° |
| C3 | C2 | C1 | H13 | 180.0° | 64.7° |
| C3 | C2 | C1 | H14 | 60.0° | 55.3° |
| C3 | C2 | C1 | H15 | 60.0° | 175.3° |
| C3 | C2 | H18 | H19 | 119.1° | 120.0° |
| C3 | N1 | C4 | N3 | 0.7° | 0.2° |
| C3 | N1 | C4 | N2 | 179.4° | 180.0° |
| N1 | C3 | C2 | H18 | 163.0° | 35.1° |
| N1 | C3 | C2 | H19 | 43.6° | 155.0° |
| N3 | C4 | N1 | N2 | 180.0° | 179.8° |
| N3 | C4 | N2 | H11 | 0.0° | 179.7° |
| N3 | C4 | N2 | H12 | 120.0° | 0.2° |
| N1 | C4 | N2 | H11 | 180.0° | 0.1° |
| N1 | C4 | N2 | H12 | 60.0° | 180.0° |
| C4 | N2 | H11 | H12 | 120.0° | 179.9° |
| H1 | C7 | C8 | H3 | 131.3° | 60.0° |
| H1 | C7 | C8 | H4 | 109.2° | 180.0° |
| H2 | C7 | C8 | H3 | 9.8° | NaN° |
| H2 | C7 | C8 | H4 | 129.3° | 60.0° |
| H3 | C8 | C9 | H5 | 88.3° | 180.0° |
| H3 | C8 | C9 | H6 | 31.3° | 60.0° |
| H4 | C8 | C9 | H5 | 152.2° | 60.0° |
| H4 | C8 | C9 | H6 | 88.2° | 180.0° |
| H5 | C9 | C10 | H7 | 43.7° | 180.0° |
| H5 | C9 | C10 | H8 | 77.7° | 60.0° |
| H6 | C9 | C10 | H7 | 75.8° | 60.0° |
| H6 | C9 | C10 | H8 | 162.8° | 180.0° |
| H9 | C12 | C13 | H10 | 2.2° | 0.3° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H13 | C1 | C2 | H18 | 59.7° | 175.3° |
| H13 | C1 | C2 | H19 | 59.8° | 55.3° |
| H14 | C1 | C2 | H18 | 60.3° | 64.7° |
| H14 | C1 | C2 | H19 | 179.8° | 175.3° |
| H15 | C1 | C2 | H18 | 179.7° | 55.3° |
| H15 | C1 | C2 | H19 | 60.2° | 64.7° |
| H16 | C16 | C17 | H17 | 1.1° | 0.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.3° |
| H22 | C22 | C23 | H23 | 1.6° | 0.0° |
