A1LYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C21 | doub | 1.21Å | 1.25Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C21 | O4 | sing | 1.34Å | 1.24Å | |
| C20 | O3 | sing | 1.43Å | 1.42Å | |
| C18 | C17 | sing | 1.51Å | 1.50Å | |
| O3 | C19 | sing | 1.36Å | 1.37Å | |
| C17 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.45Å | |
| O2 | C5 | sing | 1.35Å | 1.37Å | Aromatic |
| O2 | C15 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | N1 | doub | 1.31Å | 1.30Å | Aromatic |
| C15 | N3 | doub | 1.32Å | 1.30Å | Aromatic |
| C15 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.35Å | |
| C8 | N2 | doub | 1.33Å | 1.32Å | Aromatic |
| O1 | C9 | sing | 1.36Å | 1.41Å | |
| C7 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.74Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C21 | C20 | 117.4° | 120.0° |
| O5 | C21 | O4 | 125.3° | 120.0° |
| C20 | C21 | O4 | 117.2° | 120.0° |
| C21 | C20 | O3 | 112.9° | 109.5° |
| C21 | C20 | H12 | 108.6° | 109.4° |
| C21 | C20 | H13 | 108.6° | 109.4° |
| C21 | O4 | H16 | 109.5° | 117.0° |
| C20 | O3 | C19 | 115.2° | 117.0° |
| O3 | C20 | H12 | 108.6° | 109.5° |
| O3 | C20 | H13 | 108.6° | 109.5° |
| C18 | C17 | C19 | 121.2° | 120.0° |
| C18 | C17 | C16 | 120.8° | 119.9° |
| C17 | C18 | H9 | 109.5° | 109.5° |
| C17 | C18 | H10 | 109.4° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.4° |
| O3 | C19 | C17 | 118.9° | 119.9° |
| O3 | C19 | C2 | 118.7° | 119.9° |
| C19 | C17 | C16 | 118.0° | 120.1° |
| C17 | C19 | C2 | 122.4° | 120.2° |
| C17 | C16 | C4 | 121.1° | 119.9° |
| C17 | C16 | H8 | 119.5° | 120.0° |
| C19 | C2 | C1 | 121.5° | 119.9° |
| C19 | C2 | C3 | 117.7° | 120.1° |
| C16 | C4 | C3 | 119.3° | 119.8° |
| C16 | C4 | C5 | 121.0° | 120.1° |
| C4 | C16 | H8 | 119.5° | 120.1° |
| C1 | C2 | C3 | 120.8° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.5° | 119.9° |
| C2 | C3 | H14 | 119.2° | 120.1° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C4 | C3 | H14 | 119.3° | 120.0° |
| C4 | C5 | O2 | 120.1° | 125.0° |
| C4 | C5 | N1 | 127.5° | 125.0° |
| C5 | O2 | C15 | 106.1° | 108.2° |
| O2 | C5 | N1 | 112.5° | 110.0° |
| O2 | C15 | N3 | 132.1° | 134.7° |
| O2 | C15 | C6 | 107.4° | 106.3° |
| C5 | N1 | C6 | 105.6° | 108.6° |
| N3 | C15 | C6 | 120.5° | 119.0° |
| C15 | N3 | C8 | 118.6° | 120.5° |
| C15 | C6 | N1 | 108.4° | 106.8° |
| C15 | C6 | C7 | 118.7° | 118.4° |
| N1 | C6 | C7 | 132.9° | 134.8° |
| N3 | C8 | O1 | 119.8° | 118.9° |
| N3 | C8 | N2 | 124.3° | 122.3° |
| C6 | C7 | N2 | 119.9° | 118.7° |
| C6 | C7 | H15 | 120.0° | 120.6° |
| O1 | C8 | N2 | 115.8° | 118.8° |
| C8 | O1 | C9 | 118.7° | 118.0° |
| C8 | N2 | C7 | 117.9° | 121.2° |
| O1 | C9 | C14 | 121.4° | 120.0° |
| O1 | C9 | C10 | 118.4° | 120.1° |
| N2 | C7 | H15 | 120.0° | 120.7° |
| C14 | C9 | C10 | 120.3° | 119.9° |
| C9 | C14 | C13 | 119.4° | 119.9° |
| C9 | C14 | H7 | 120.3° | 120.0° |
| C9 | C10 | C11 | 119.5° | 120.0° |
| C9 | C10 | H4 | 120.2° | 120.0° |
| C14 | C13 | CL1 | 119.8° | 120.0° |
| C14 | C13 | C12 | 121.4° | 120.1° |
| C13 | C14 | H7 | 120.3° | 120.1° |
| C10 | C11 | C12 | 121.3° | 120.1° |
| C11 | C10 | H4 | 120.2° | 120.0° |
| C10 | C11 | H5 | 119.3° | 120.0° |
| CL1 | C13 | C12 | 118.8° | 120.0° |
| C13 | C12 | C11 | 118.1° | 120.1° |
| C13 | C12 | H6 | 121.0° | 120.0° |
| C12 | C11 | H5 | 119.4° | 119.9° |
| C11 | C12 | H6 | 121.0° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H11 | 109.4° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C21 | C20 | O4 | 179.5° | 180.0° |
| O5 | C21 | C20 | O3 | 103.3° | 0.0° |
| O5 | C21 | C20 | H12 | 17.2° | 120.0° |
| O5 | C21 | C20 | H13 | 136.2° | 120.1° |
| O5 | C21 | O4 | H16 | 0.0° | 0.0° |
| C21 | C20 | O3 | H12 | 120.5° | 120.0° |
| C21 | C20 | O3 | H13 | 120.5° | 120.0° |
| C21 | C20 | O3 | C19 | 119.9° | 180.0° |
| C21 | C20 | H12 | H13 | 118.4° | 119.9° |
| C20 | C21 | O4 | H16 | 179.5° | 180.0° |
| O4 | C21 | C20 | O3 | 77.2° | 180.0° |
| O4 | C21 | C20 | H12 | 162.3° | 60.0° |
| O4 | C21 | C20 | H13 | 43.3° | 60.0° |
| C20 | O3 | C19 | C17 | 85.3° | 89.9° |
| C20 | O3 | C19 | C2 | 94.5° | 90.0° |
| O3 | C20 | H12 | H13 | 118.4° | 120.1° |
| C18 | C17 | C19 | O3 | 0.1° | 0.1° |
| C18 | C17 | C19 | C16 | 179.9° | 179.9° |
| C18 | C17 | C19 | C2 | 180.0° | 180.0° |
| C18 | C17 | C16 | C4 | 179.6° | 180.0° |
| C18 | C17 | C16 | H8 | 0.4° | 0.4° |
| C17 | C18 | H9 | H10 | 120.0° | 120.1° |
| C17 | C18 | H9 | H11 | 120.0° | 119.9° |
| C17 | C18 | H10 | H11 | 120.0° | 120.0° |
| O3 | C19 | C17 | C2 | 179.9° | 179.9° |
| O3 | C19 | C17 | C16 | 179.8° | 180.0° |
| O3 | C19 | C2 | C1 | 0.2° | 0.1° |
| O3 | C19 | C2 | C3 | 179.7° | 180.0° |
| C19 | O3 | C20 | H12 | 119.6° | 60.0° |
| C19 | O3 | C20 | H13 | 0.6° | 60.0° |
| C19 | C17 | C16 | C4 | 0.3° | 0.1° |
| C17 | C19 | C2 | C1 | 179.9° | 180.0° |
| C17 | C19 | C2 | C3 | 0.2° | 0.1° |
| C19 | C17 | C16 | H8 | 179.7° | 179.7° |
| C19 | C17 | C18 | H9 | 90.0° | 89.9° |
| C19 | C17 | C18 | H10 | 150.1° | 150.0° |
| C19 | C17 | C18 | H11 | 30.0° | 30.0° |
| C16 | C17 | C19 | C2 | 0.1° | 0.1° |
| C17 | C16 | C4 | H8 | 180.0° | 179.6° |
| C17 | C16 | C4 | C3 | 0.6° | 0.0° |
| C17 | C16 | C4 | C5 | 179.9° | 179.7° |
| C16 | C17 | C18 | H9 | 90.0° | 90.0° |
| C16 | C17 | C18 | H10 | 30.0° | 30.1° |
| C16 | C17 | C18 | H11 | 150.0° | 150.1° |
| C19 | C2 | C1 | C3 | 179.8° | 180.0° |
| C19 | C2 | C3 | C4 | 0.1° | 0.0° |
| C19 | C2 | C1 | H1 | 90.1° | 90.1° |
| C19 | C2 | C1 | H2 | 149.9° | 150.0° |
| C19 | C2 | C1 | H3 | 29.9° | 29.9° |
| C19 | C2 | C3 | H14 | 179.9° | 180.0° |
| C16 | C4 | C3 | C2 | 0.5° | 0.0° |
| C16 | C4 | C3 | C5 | 179.4° | 179.7° |
| C16 | C4 | C5 | O2 | 17.7° | 0.3° |
| C16 | C4 | C5 | N1 | 162.9° | 180.0° |
| C16 | C4 | C3 | H14 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 179.8° | 179.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H14 | 0.2° | 0.0° |
| C2 | C3 | C4 | H14 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.8° | 179.7° |
| C3 | C2 | C1 | H1 | 90.1° | 90.0° |
| C3 | C2 | C1 | H2 | 29.9° | 30.0° |
| C3 | C2 | C1 | H3 | 149.9° | 150.0° |
| C3 | C4 | C5 | O2 | 163.0° | 179.4° |
| C3 | C4 | C5 | N1 | 16.5° | 0.3° |
| C3 | C4 | C16 | H8 | 179.4° | 179.7° |
| C4 | C5 | O2 | N1 | 179.6° | 179.8° |
| C4 | C5 | O2 | C15 | 179.8° | 179.9° |
| C4 | C5 | N1 | C6 | 179.9° | 180.0° |
| C5 | C4 | C16 | H8 | 0.0° | 0.0° |
| C5 | C4 | C3 | H14 | 0.2° | 0.3° |
| C5 | O2 | C15 | N3 | 179.9° | 179.9° |
| C5 | O2 | C15 | C6 | 0.0° | 0.3° |
| O2 | C5 | N1 | C6 | 0.4° | 0.2° |
| C15 | O2 | C5 | N1 | 0.3° | 0.3° |
| O2 | C15 | N3 | C6 | 179.9° | 179.8° |
| O2 | C15 | C6 | N1 | 0.2° | 0.2° |
| O2 | C15 | N3 | C8 | 179.8° | 179.7° |
| O2 | C15 | C6 | C7 | 179.9° | 179.8° |
| C5 | N1 | C6 | C15 | 0.4° | 0.0° |
| C5 | N1 | C6 | C7 | 179.8° | 180.0° |
| N3 | C15 | C6 | N1 | 179.8° | 180.0° |
| N3 | C15 | C6 | C7 | 0.0° | 0.0° |
| C15 | N3 | C8 | O1 | 180.0° | 180.0° |
| C15 | N3 | C8 | N2 | 0.6° | 0.0° |
| C15 | C6 | N1 | C7 | 179.8° | 180.0° |
| C6 | C15 | N3 | C8 | 0.1° | 0.0° |
| C15 | C6 | C7 | N2 | 0.4° | 0.0° |
| C15 | C6 | C7 | H15 | 179.6° | 180.0° |
| N1 | C6 | C7 | N2 | 179.4° | 180.0° |
| N1 | C6 | C7 | H15 | 0.6° | 0.1° |
| N3 | C8 | O1 | N2 | 179.4° | 180.0° |
| N3 | C8 | O1 | C9 | 160.5° | 175.1° |
| N3 | C8 | N2 | C7 | 1.0° | 0.0° |
| C6 | C7 | N2 | C8 | 0.8° | 0.0° |
| C6 | C7 | N2 | H15 | 180.0° | 180.0° |
| O1 | C8 | N2 | C7 | 179.6° | 180.0° |
| C8 | O1 | C9 | C14 | 139.7° | 77.0° |
| C8 | O1 | C9 | C10 | 40.6° | 103.5° |
| N2 | C8 | O1 | C9 | 20.1° | 4.9° |
| C8 | N2 | C7 | H15 | 179.2° | 180.0° |
| O1 | C9 | C14 | C10 | 179.7° | 179.5° |
| O1 | C9 | C14 | C13 | 179.9° | 180.0° |
| O1 | C9 | C10 | C11 | 179.9° | 180.0° |
| O1 | C9 | C10 | H4 | 0.1° | 0.3° |
| O1 | C9 | C14 | H7 | 0.1° | 0.3° |
| C9 | C14 | C13 | H7 | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 0.4° | 0.5° |
| C9 | C14 | C13 | CL1 | 180.0° | 179.7° |
| C9 | C14 | C13 | C12 | 0.0° | 0.3° |
| C14 | C9 | C10 | H4 | 179.6° | 179.7° |
| C10 | C9 | C14 | C13 | 0.4° | 0.5° |
| C9 | C10 | C11 | H4 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C10 | C9 | C14 | H7 | 179.6° | 179.7° |
| C14 | C13 | CL1 | C12 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H6 | 179.7° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | H6 | 179.7° | 180.0° |
| CL1 | C13 | C12 | C11 | 179.7° | 180.0° |
| CL1 | C13 | C12 | H6 | 0.4° | 0.1° |
| CL1 | C13 | C14 | H7 | 0.0° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | H5 | 179.7° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C11 | H5 | 0.0° | 0.0° |
| H5 | C11 | C12 | H6 | 0.3° | 0.1° |
| H9 | C18 | H10 | H11 | 120.0° | 120.0° |
