A1EUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| O4 | C19 | sing | 1.35Å | 1.37Å | Aromatic |
| O4 | C20 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C19 | C13 | doub | 1.34Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.46Å | 1.46Å | |
| C7 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| O3 | C18 | doub | 1.21Å | 1.21Å | |
| C13 | C12 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| N1 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C18 | C14 | sing | 1.51Å | 1.52Å | |
| C18 | N2 | sing | 1.34Å | 1.37Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| N3 | C22 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | C17 | sing | 1.34Å | 1.37Å | |
| C15 | C16 | sing | 1.53Å | 1.47Å | |
| C17 | C16 | sing | 1.51Å | 1.48Å | |
| C17 | O2 | doub | 1.21Å | 1.21Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.9° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C2 | C3 | 120.7° | 120.1° |
| O1 | C2 | C24 | 119.5° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C3 | C2 | C24 | 119.8° | 119.9° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.1° |
| C3 | C4 | H5 | 119.3° | 120.0° |
| C4 | C3 | H4 | 120.1° | 120.0° |
| C2 | C24 | C23 | 119.8° | 119.9° |
| C2 | C24 | H21 | 120.1° | 120.1° |
| C4 | C5 | C23 | 118.1° | 120.1° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C5 | C4 | H5 | 119.3° | 120.0° |
| C24 | C23 | C5 | 121.2° | 120.1° |
| C23 | C24 | H21 | 120.1° | 120.0° |
| C24 | C23 | H20 | 119.4° | 119.9° |
| C19 | O4 | C20 | 106.5° | 110.8° |
| O4 | C19 | C13 | 111.2° | 110.2° |
| O4 | C19 | H17 | 124.4° | 124.9° |
| O4 | C20 | C21 | 126.7° | 133.4° |
| O4 | C20 | C12 | 110.0° | 107.3° |
| C23 | C5 | C6 | 120.4° | 119.9° |
| C5 | C23 | H20 | 119.4° | 120.0° |
| C5 | C6 | N1 | 112.9° | 109.5° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C5 | C6 | H7 | 108.6° | 109.5° |
| C19 | C13 | C12 | 107.0° | 106.2° |
| C19 | C13 | C14 | 123.6° | 126.9° |
| C13 | C19 | H17 | 124.4° | 124.9° |
| C20 | C21 | C9 | 117.8° | 119.7° |
| C21 | C20 | C12 | 123.3° | 119.3° |
| C20 | C21 | H18 | 121.1° | 120.1° |
| C21 | C9 | C8 | 121.6° | 119.8° |
| C21 | C9 | C10 | 119.9° | 120.4° |
| C9 | C21 | H18 | 121.1° | 120.1° |
| C20 | C12 | C13 | 105.3° | 105.4° |
| C20 | C12 | C11 | 118.4° | 120.3° |
| C6 | N1 | C7 | 129.9° | 125.9° |
| C6 | N1 | N3 | 118.1° | 125.9° |
| N1 | C6 | H6 | 108.6° | 109.5° |
| N1 | C6 | H7 | 108.6° | 109.5° |
| N1 | C7 | C8 | 107.5° | 107.7° |
| C7 | N1 | N3 | 111.9° | 108.2° |
| N1 | C7 | H8 | 126.2° | 126.2° |
| C7 | C8 | C9 | 129.1° | 126.2° |
| C7 | C8 | C22 | 103.7° | 107.5° |
| C8 | C7 | H8 | 126.2° | 126.2° |
| O3 | C18 | C14 | 122.1° | 119.4° |
| O3 | C18 | N2 | 118.8° | 119.4° |
| C12 | C13 | C14 | 129.4° | 126.9° |
| C13 | C12 | C11 | 136.3° | 134.3° |
| C13 | C14 | C18 | 112.5° | 109.5° |
| C13 | C14 | C15 | 115.0° | 109.5° |
| C13 | C14 | H11 | 107.2° | 109.6° |
| N1 | N3 | C22 | 104.4° | 108.5° |
| C12 | C11 | C10 | 119.0° | 119.9° |
| C12 | C11 | H10 | 120.5° | 120.0° |
| C8 | C9 | C10 | 118.5° | 119.8° |
| C9 | C8 | C22 | 127.2° | 126.2° |
| C9 | C10 | C11 | 121.7° | 120.3° |
| C9 | C10 | H9 | 119.2° | 119.8° |
| C8 | C22 | N3 | 112.4° | 108.1° |
| C8 | C22 | H19 | 123.8° | 126.0° |
| C14 | C18 | N2 | 119.0° | 121.3° |
| C18 | C14 | C15 | 107.7° | 109.2° |
| C18 | C14 | H11 | 107.1° | 109.5° |
| C18 | N2 | C17 | 126.2° | 122.6° |
| C18 | N2 | H16 | 116.9° | 118.7° |
| C14 | C15 | C16 | 110.5° | 108.6° |
| C14 | C15 | H12 | 109.2° | 109.7° |
| C14 | C15 | H13 | 109.2° | 109.8° |
| C15 | C14 | H11 | 106.9° | 109.6° |
| N3 | C22 | H19 | 123.8° | 125.9° |
| C11 | C10 | H9 | 119.1° | 119.9° |
| C10 | C11 | H10 | 120.5° | 120.1° |
| N2 | C17 | C16 | 114.1° | 121.3° |
| N2 | C17 | O2 | 120.1° | 119.3° |
| C17 | N2 | H16 | 116.9° | 118.7° |
| C15 | C16 | C17 | 113.3° | 109.1° |
| C16 | C15 | H12 | 109.2° | 109.6° |
| C16 | C15 | H13 | 109.2° | 109.6° |
| C15 | C16 | H14 | 108.5° | 109.5° |
| C15 | C16 | H15 | 108.5° | 109.5° |
| C16 | C17 | O2 | 125.8° | 119.4° |
| C17 | C16 | H14 | 108.5° | 109.5° |
| C17 | C16 | H15 | 108.5° | 109.6° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.6° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 54.2° | 0.8° |
| C1 | O1 | C2 | C24 | 124.5° | 180.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H2 | 120.0° | 119.9° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C2 | C3 | C24 | 178.7° | 179.2° |
| O1 | C2 | C3 | C4 | 179.4° | 179.7° |
| O1 | C2 | C24 | C23 | 179.5° | 180.0° |
| O1 | C2 | C24 | H21 | 0.5° | 0.5° |
| C2 | O1 | C1 | H3 | 180.0° | 60.1° |
| C2 | O1 | C1 | H1 | 60.0° | 59.9° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.6° | 0.8° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C24 | C23 | 0.8° | 0.8° |
| C2 | C3 | C4 | H5 | 180.0° | 179.7° |
| C3 | C2 | C24 | H21 | 179.2° | 179.7° |
| C4 | C3 | C2 | C24 | 0.7° | 0.5° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C23 | 0.5° | 0.3° |
| C3 | C4 | C5 | C6 | 179.7° | 179.7° |
| C2 | C24 | C23 | H21 | 180.0° | 179.5° |
| C2 | C24 | C23 | C5 | 0.3° | 0.5° |
| C2 | C24 | C23 | H20 | 179.7° | 179.5° |
| C24 | C2 | C3 | H4 | 179.4° | 180.0° |
| C4 | C5 | C23 | C24 | 0.3° | 0.0° |
| C4 | C5 | C23 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | N1 | 40.4° | 90.0° |
| C4 | C5 | C6 | H6 | 160.9° | 30.0° |
| C4 | C5 | C6 | H7 | 80.1° | 150.0° |
| C4 | C5 | C23 | H20 | 179.6° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.4° |
| C24 | C23 | C5 | H20 | 180.0° | 180.0° |
| C24 | C23 | C5 | C6 | 179.9° | 180.0° |
| O4 | C19 | C13 | H17 | 180.0° | 179.9° |
| C19 | O4 | C20 | C21 | 179.6° | 179.6° |
| C19 | O4 | C20 | C12 | 0.3° | 0.0° |
| O4 | C19 | C13 | C12 | 0.1° | 0.0° |
| O4 | C19 | C13 | C14 | 179.2° | 180.0° |
| C20 | O4 | C19 | C13 | 0.1° | 0.0° |
| O4 | C20 | C21 | C12 | 179.9° | 179.5° |
| O4 | C20 | C21 | C9 | 179.5° | 179.9° |
| O4 | C20 | C12 | C13 | 0.4° | 0.0° |
| O4 | C20 | C12 | C11 | 180.0° | 180.0° |
| O4 | C20 | C21 | H18 | 0.5° | 0.5° |
| C20 | O4 | C19 | H17 | 179.9° | 180.0° |
| C23 | C5 | C6 | N1 | 139.4° | 90.0° |
| C23 | C5 | C4 | H5 | 179.5° | 180.0° |
| C23 | C5 | C6 | H6 | 18.9° | 150.0° |
| C23 | C5 | C6 | H7 | 100.1° | 30.1° |
| C5 | C23 | C24 | H21 | 179.7° | 180.0° |
| C5 | C6 | N1 | H6 | 120.5° | 120.0° |
| C5 | C6 | N1 | H7 | 120.5° | 120.0° |
| C5 | C6 | N1 | C7 | 75.7° | 125.3° |
| C5 | C6 | N1 | N3 | 104.1° | 55.0° |
| C6 | C5 | C4 | H5 | 0.3° | 0.0° |
| C5 | C6 | H6 | H7 | 118.4° | 120.0° |
| C6 | C5 | C23 | H20 | 0.1° | 0.0° |
| C19 | C13 | C12 | C20 | 0.3° | 0.0° |
| C19 | C13 | C12 | C14 | 179.0° | 180.0° |
| C19 | C13 | C12 | C11 | 179.8° | 180.0° |
| C19 | C13 | C14 | C18 | 44.6° | 59.7° |
| C19 | C13 | C14 | C15 | 168.4° | 60.0° |
| C19 | C13 | C14 | H11 | 72.9° | 179.8° |
| C20 | C21 | C9 | H18 | 180.0° | 179.6° |
| C21 | C20 | C12 | C13 | 179.6° | 179.7° |
| C21 | C20 | C12 | C11 | 0.0° | 0.3° |
| C20 | C21 | C9 | C8 | 178.9° | 180.0° |
| C20 | C21 | C9 | C10 | 1.5° | 0.0° |
| C9 | C21 | C20 | C12 | 0.5° | 0.3° |
| C21 | C9 | C8 | C7 | 34.7° | 180.0° |
| C21 | C9 | C8 | C10 | 177.4° | 180.0° |
| C21 | C9 | C8 | C22 | 142.2° | 0.3° |
| C21 | C9 | C10 | C11 | 2.1° | 0.3° |
| C21 | C9 | C10 | H9 | 177.9° | 180.0° |
| C20 | C12 | C13 | C11 | 179.5° | 180.0° |
| C20 | C12 | C13 | C14 | 179.4° | 180.0° |
| C20 | C12 | C11 | C10 | 0.6° | 0.0° |
| C12 | C20 | C21 | H18 | 179.5° | 179.9° |
| C20 | C12 | C11 | H10 | 179.4° | 179.9° |
| C6 | N1 | C7 | N3 | 179.8° | 179.7° |
| C6 | N1 | C7 | C8 | 179.6° | 179.7° |
| C6 | N1 | N3 | C22 | 179.7° | 180.0° |
| N1 | C6 | H6 | H7 | 118.5° | 120.0° |
| C6 | N1 | C7 | H8 | 0.5° | 0.4° |
| N1 | C7 | C8 | H8 | 180.0° | 179.9° |
| N1 | C7 | C8 | C9 | 178.5° | 180.0° |
| N1 | C7 | C8 | C22 | 1.0° | 0.2° |
| C7 | N1 | N3 | C22 | 0.1° | 0.2° |
| C7 | N1 | C6 | H6 | 163.8° | 114.7° |
| C7 | N1 | C6 | H7 | 44.8° | 5.3° |
| C8 | C7 | N1 | N3 | 0.6° | 0.0° |
| C7 | C8 | C9 | C22 | 176.9° | 179.6° |
| C7 | C8 | C9 | C10 | 147.9° | 0.0° |
| C7 | C8 | C22 | N3 | 1.2° | 0.4° |
| C7 | C8 | C22 | H19 | 178.8° | 180.0° |
| O3 | C18 | C14 | C13 | 74.6° | 31.0° |
| O3 | C18 | C14 | N2 | 174.9° | 180.0° |
| O3 | C18 | C14 | C15 | 157.5° | 150.9° |
| O3 | C18 | N2 | C17 | 168.8° | 179.5° |
| O3 | C18 | C14 | H11 | 42.9° | 89.1° |
| O3 | C18 | N2 | H16 | 11.2° | 0.5° |
| C12 | C13 | C14 | C18 | 136.6° | 120.3° |
| C12 | C13 | C14 | C15 | 12.7° | 120.0° |
| C13 | C12 | C11 | C10 | 178.9° | 180.0° |
| C13 | C12 | C11 | H10 | 1.1° | 0.1° |
| C12 | C13 | C14 | H11 | 106.0° | 0.1° |
| C12 | C13 | C19 | H17 | 179.9° | 179.9° |
| C14 | C13 | C12 | C11 | 1.2° | 0.0° |
| C13 | C14 | C18 | C15 | 127.8° | 119.9° |
| C13 | C14 | C18 | H11 | 117.5° | 120.2° |
| C13 | C14 | C18 | N2 | 110.5° | 149.0° |
| C13 | C14 | C15 | H11 | 118.9° | 120.2° |
| C13 | C14 | C15 | C16 | 73.5° | 175.5° |
| C13 | C14 | C15 | H12 | 46.7° | 55.8° |
| C13 | C14 | C15 | H13 | 166.4° | 64.7° |
| C14 | C13 | C19 | H17 | 0.8° | 0.0° |
| N1 | N3 | C22 | C8 | 0.8° | 0.4° |
| N3 | N1 | C6 | H6 | 16.3° | 65.0° |
| N3 | N1 | C6 | H7 | 135.3° | 175.0° |
| N3 | N1 | C7 | H8 | 179.3° | 179.9° |
| N1 | N3 | C22 | H19 | 179.2° | 180.0° |
| C12 | C11 | C10 | C9 | 1.6° | 0.3° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | H9 | 178.4° | 180.0° |
| C9 | C8 | C22 | N3 | 178.7° | 179.9° |
| C8 | C9 | C10 | C11 | 179.6° | 179.7° |
| C9 | C8 | C7 | H8 | 1.5° | 0.0° |
| C8 | C9 | C10 | H9 | 0.4° | 0.0° |
| C8 | C9 | C21 | H18 | 1.1° | 0.4° |
| C9 | C8 | C22 | H19 | 1.3° | 0.3° |
| C10 | C9 | C8 | C22 | 35.2° | 179.7° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C10 | C9 | C21 | H18 | 178.5° | 179.6° |
| C9 | C10 | C11 | H10 | 178.4° | 179.8° |
| C8 | C22 | N3 | H19 | 180.0° | 179.6° |
| C22 | C8 | C7 | H8 | 178.9° | 179.7° |
| C18 | C14 | C15 | H11 | 114.8° | 120.0° |
| C14 | C18 | N2 | C17 | 16.1° | 0.5° |
| C18 | C14 | C15 | C16 | 52.9° | 55.6° |
| C18 | C14 | C15 | H12 | 173.0° | 64.1° |
| C18 | C14 | C15 | H13 | 67.3° | 175.4° |
| C14 | C18 | N2 | H16 | 163.9° | 179.5° |
| N2 | C18 | C14 | C15 | 17.4° | 29.1° |
| C18 | N2 | C17 | H16 | 180.0° | 180.0° |
| C18 | N2 | C17 | C16 | 11.8° | 0.6° |
| C18 | N2 | C17 | O2 | 169.5° | 179.5° |
| N2 | C18 | C14 | H11 | 132.0° | 90.9° |
| C14 | C15 | C16 | H12 | 120.2° | 119.8° |
| C14 | C15 | C16 | H13 | 120.1° | 119.9° |
| C14 | C15 | C16 | C17 | 60.1° | 55.7° |
| C14 | C15 | H12 | H13 | 119.5° | 120.6° |
| C14 | C15 | C16 | H14 | 60.5° | 175.5° |
| C14 | C15 | C16 | H15 | 179.4° | 64.3° |
| N2 | C17 | C16 | C15 | 27.0° | 29.1° |
| N2 | C17 | C16 | O2 | 178.6° | 179.9° |
| N2 | C17 | C16 | H14 | 93.6° | 149.0° |
| N2 | C17 | C16 | H15 | 147.5° | 90.8° |
| C15 | C16 | C17 | H14 | 120.5° | 119.9° |
| C15 | C16 | C17 | H15 | 120.6° | 119.9° |
| C15 | C16 | C17 | O2 | 151.7° | 150.9° |
| C16 | C15 | H12 | H13 | 119.5° | 120.3° |
| C16 | C15 | C14 | H11 | 167.6° | 64.3° |
| C15 | C16 | H14 | H15 | 118.2° | 120.1° |
| C17 | C16 | C15 | H12 | 179.8° | 64.1° |
| C17 | C16 | C15 | H13 | 60.1° | 175.5° |
| C17 | C16 | H14 | H15 | 118.3° | 120.2° |
| C16 | C17 | N2 | H16 | 168.2° | 179.5° |
| O2 | C17 | C16 | H14 | 87.8° | 31.1° |
| O2 | C17 | C16 | H15 | 31.1° | 89.2° |
| O2 | C17 | N2 | H16 | 10.5° | 0.5° |
| H5 | C4 | C3 | H4 | 0.0° | 0.3° |
| H9 | C10 | C11 | H10 | 1.6° | 0.1° |
| H12 | C15 | C14 | H11 | 72.2° | 175.9° |
| H12 | C15 | C16 | H14 | 59.7° | 55.8° |
| H12 | C15 | C16 | H15 | 59.2° | 176.0° |
| H13 | C15 | C14 | H11 | 47.5° | 55.5° |
| H13 | C15 | C16 | H14 | 179.3° | 64.6° |
| H13 | C15 | C16 | H15 | 60.5° | 55.6° |
| H21 | C24 | C23 | H20 | 0.3° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.1° |
