A1EAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C2 | sing | 1.36Å | 1.34Å | |
| O6 | C1 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | doub | 1.42Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | O5 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.36Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | O4 | sing | 1.36Å | 1.32Å | |
| C10 | N1 | doub | 1.34Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | O1 | doub | 1.22Å | 1.22Å | |
| C11 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C12 | sing | 1.46Å | 1.44Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C13 | O3 | sing | 1.34Å | 1.26Å | |
| O5 | C14 | sing | 1.36Å | 1.38Å | |
| C14 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N21 | sing | 1.47Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| N21 | HN22 | sing | 1.01Å | 1.00Å | |
| N21 | HN21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O6 | C1 | 116.9° | 117.0° |
| O6 | C2 | C3 | 116.8° | 119.8° |
| O6 | C2 | N1 | 120.8° | 119.9° |
| O6 | C1 | H11 | 109.5° | 109.5° |
| O6 | C1 | H12 | 109.5° | 109.5° |
| O6 | C1 | H1 | 109.5° | 109.4° |
| C3 | C2 | N1 | 122.5° | 120.3° |
| C2 | C3 | C4 | 122.5° | 121.7° |
| C2 | C3 | C8 | 118.8° | 118.9° |
| C2 | N1 | C10 | 118.7° | 122.6° |
| C4 | C3 | C8 | 118.8° | 119.4° |
| C3 | C4 | C5 | 119.6° | 119.5° |
| C3 | C4 | H4 | 120.2° | 120.3° |
| C3 | C8 | C7 | 119.9° | 119.8° |
| C3 | C8 | C9 | 117.4° | 118.3° |
| C4 | C5 | C6 | 122.6° | 120.7° |
| C4 | C5 | O5 | 116.1° | 119.6° |
| C5 | C4 | H4 | 120.2° | 120.2° |
| C6 | C5 | O5 | 121.3° | 119.6° |
| C5 | C6 | C7 | 118.7° | 120.8° |
| C5 | C6 | H5 | 120.6° | 119.6° |
| C5 | O5 | C14 | 121.2° | 118.0° |
| C6 | C7 | C8 | 120.4° | 119.7° |
| C7 | C6 | H5 | 120.6° | 119.6° |
| C6 | C7 | H6 | 119.8° | 120.1° |
| C7 | C8 | C9 | 122.7° | 121.9° |
| C8 | C7 | H6 | 119.8° | 120.1° |
| C8 | C9 | C10 | 119.3° | 118.5° |
| C8 | C9 | O4 | 119.1° | 120.7° |
| C10 | C9 | O4 | 121.5° | 120.7° |
| C9 | C10 | N1 | 123.4° | 121.3° |
| C9 | C10 | C11 | 118.1° | 119.4° |
| C9 | O4 | H10 | 109.5° | 114.0° |
| N1 | C10 | C11 | 118.4° | 119.3° |
| C10 | C11 | O1 | 118.4° | 120.0° |
| C10 | C11 | N2 | 115.6° | 120.0° |
| O1 | C11 | N2 | 125.0° | 120.0° |
| C11 | N2 | C12 | 119.9° | 120.0° |
| C11 | N2 | H7 | 120.0° | 119.9° |
| N2 | C12 | C13 | 112.0° | 109.5° |
| C12 | N2 | H7 | 120.0° | 120.0° |
| N2 | C12 | H9 | 108.9° | 109.5° |
| N2 | C12 | H8 | 108.8° | 109.4° |
| C12 | C13 | O2 | 115.8° | 120.0° |
| C12 | C13 | O3 | 118.3° | 120.0° |
| C13 | C12 | H9 | 108.8° | 109.5° |
| C13 | C12 | H8 | 108.8° | 109.5° |
| O2 | C13 | O3 | 125.8° | 120.0° |
| C13 | O3 | H2 | 109.5° | 117.0° |
| O5 | C14 | C15 | 115.2° | 120.1° |
| O5 | C14 | C19 | 122.6° | 120.0° |
| C15 | C14 | C19 | 122.0° | 119.9° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C14 | C19 | C18 | 118.2° | 119.9° |
| C14 | C19 | H19 | 120.9° | 120.0° |
| C15 | C16 | C17 | 118.4° | 120.0° |
| C15 | C16 | C20 | 118.7° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C17 | C16 | C20 | 122.8° | 119.9° |
| C16 | C17 | C18 | 120.7° | 120.1° |
| C16 | C17 | H17 | 119.6° | 119.9° |
| C16 | C20 | N21 | 113.4° | 109.5° |
| C16 | C20 | H20 | 108.5° | 109.5° |
| C16 | C20 | H201 | 108.5° | 109.4° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C19 | C18 | H18 | 119.7° | 119.9° |
| C18 | C19 | H19 | 120.9° | 120.1° |
| N21 | C20 | H20 | 108.5° | 109.5° |
| N21 | C20 | H201 | 108.5° | 109.4° |
| C20 | N21 | HN22 | 109.5° | 111.0° |
| C20 | N21 | HN21 | 109.5° | 111.0° |
| H9 | C12 | H8 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H1 | 109.5° | 109.5° |
| H12 | C1 | H1 | 109.5° | 109.5° |
| H20 | C20 | H201 | 109.5° | 109.5° |
| HN22 | N21 | HN21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C2 | C3 | N1 | 179.1° | 179.8° |
| O6 | C2 | C3 | C4 | 0.4° | 0.1° |
| O6 | C2 | C3 | C8 | 178.8° | 180.0° |
| O6 | C2 | N1 | C10 | 179.4° | 179.7° |
| C2 | O6 | C1 | H11 | 180.0° | 60.0° |
| C2 | O6 | C1 | H12 | 60.0° | 60.0° |
| C2 | O6 | C1 | H1 | 60.0° | 180.0° |
| C1 | O6 | C2 | C3 | 167.6° | 179.9° |
| C1 | O6 | C2 | N1 | 13.3° | 0.3° |
| O6 | C1 | H11 | H12 | 120.0° | 120.0° |
| O6 | C1 | H11 | H1 | 120.0° | 120.0° |
| O6 | C1 | H12 | H1 | 120.0° | 119.9° |
| C2 | C3 | C4 | C8 | 179.3° | 179.9° |
| C2 | C3 | C4 | C5 | 179.2° | 179.9° |
| C2 | C3 | C8 | C7 | 179.8° | 179.9° |
| C2 | C3 | C8 | C9 | 1.3° | 0.0° |
| C3 | C2 | N1 | C10 | 0.3° | 0.5° |
| C2 | C3 | C4 | H4 | 0.8° | 0.0° |
| N1 | C2 | C3 | C4 | 179.5° | 179.7° |
| N1 | C2 | C3 | C8 | 0.3° | 0.2° |
| C2 | N1 | C10 | C9 | 0.3° | 0.6° |
| C2 | N1 | C10 | C11 | 176.2° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | O5 | 178.8° | 180.0° |
| C4 | C3 | C8 | C7 | 0.5° | 0.0° |
| C4 | C3 | C8 | C9 | 179.4° | 180.0° |
| C8 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C8 | C7 | C6 | 0.2° | 0.0° |
| C3 | C8 | C7 | C9 | 178.8° | 180.0° |
| C3 | C8 | C9 | C10 | 1.9° | 0.0° |
| C3 | C8 | C9 | O4 | 178.7° | 180.0° |
| C8 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C8 | C7 | H6 | 179.8° | 179.9° |
| C4 | C5 | C6 | O5 | 177.8° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C4 | C5 | O5 | C14 | 174.4° | 67.4° |
| C4 | C5 | C6 | H5 | 178.8° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | O5 | C14 | 7.7° | 112.6° |
| C6 | C5 | C4 | H4 | 179.0° | 180.0° |
| C5 | C6 | C7 | H6 | 179.4° | 179.9° |
| O5 | C5 | C6 | C7 | 179.0° | 180.0° |
| C5 | O5 | C14 | C15 | 63.9° | 6.2° |
| C5 | O5 | C14 | C19 | 120.0° | 174.2° |
| O5 | C5 | C4 | H4 | 1.2° | 0.0° |
| O5 | C5 | C6 | H5 | 1.0° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.3° | 180.0° |
| C7 | C8 | C9 | O4 | 2.5° | 0.1° |
| C8 | C7 | C6 | H5 | 179.4° | 180.0° |
| C8 | C9 | C10 | O4 | 176.8° | 179.9° |
| C8 | C9 | C10 | N1 | 1.4° | 0.3° |
| C8 | C9 | C10 | C11 | 177.3° | 180.0° |
| C9 | C8 | C7 | H6 | 1.0° | 0.1° |
| C8 | C9 | O4 | H10 | 175.1° | 90.0° |
| C9 | C10 | N1 | C11 | 175.9° | 179.7° |
| C9 | C10 | C11 | O1 | 5.7° | 0.0° |
| C9 | C10 | C11 | N2 | 174.8° | 180.0° |
| C10 | C9 | O4 | H10 | 8.1° | 90.1° |
| O4 | C9 | C10 | N1 | 178.2° | 179.7° |
| O4 | C9 | C10 | C11 | 5.9° | 0.0° |
| N1 | C10 | C11 | O1 | 170.4° | 179.7° |
| N1 | C10 | C11 | N2 | 1.3° | 0.3° |
| C10 | C11 | O1 | N2 | 168.0° | 180.0° |
| C10 | C11 | N2 | C12 | 165.0° | 180.0° |
| C10 | C11 | N2 | H7 | 15.0° | 0.0° |
| O1 | C11 | N2 | C12 | 3.3° | 0.0° |
| O1 | C11 | N2 | H7 | 176.7° | 180.0° |
| C11 | N2 | C12 | H7 | 180.0° | 180.0° |
| C11 | N2 | C12 | C13 | 83.6° | 180.0° |
| C11 | N2 | C12 | H9 | 36.8° | 59.9° |
| C11 | N2 | C12 | H8 | 156.0° | 60.0° |
| N2 | C12 | C13 | H9 | 120.4° | 120.0° |
| N2 | C12 | C13 | H8 | 120.4° | 120.0° |
| N2 | C12 | C13 | O2 | 14.6° | 0.0° |
| N2 | C12 | C13 | O3 | 166.5° | 180.0° |
| N2 | C12 | H9 | H8 | 118.8° | 119.9° |
| C12 | C13 | O2 | O3 | 178.7° | 180.0° |
| C13 | C12 | N2 | H7 | 96.3° | 0.0° |
| C13 | C12 | H9 | H8 | 118.8° | 120.0° |
| C12 | C13 | O3 | H2 | 178.7° | 180.0° |
| O2 | C13 | C12 | H9 | 135.0° | 120.0° |
| O2 | C13 | C12 | H8 | 105.7° | 120.0° |
| O2 | C13 | O3 | H2 | 0.0° | 0.1° |
| O3 | C13 | C12 | H9 | 46.1° | 60.0° |
| O3 | C13 | C12 | H8 | 73.1° | 60.0° |
| O5 | C14 | C15 | C19 | 176.2° | 179.6° |
| O5 | C14 | C15 | C16 | 177.7° | 180.0° |
| O5 | C14 | C19 | C18 | 177.0° | 179.7° |
| O5 | C14 | C15 | H15 | 2.3° | 0.0° |
| O5 | C14 | C19 | H19 | 3.0° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.9° | 0.0° |
| C14 | C15 | C16 | C20 | 177.8° | 180.0° |
| C15 | C14 | C19 | C18 | 1.1° | 0.6° |
| C15 | C14 | C19 | H19 | 178.9° | 179.7° |
| C19 | C14 | C15 | C16 | 1.5° | 0.3° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C14 | C19 | C18 | H19 | 180.0° | 179.6° |
| C19 | C14 | C15 | H15 | 178.5° | 179.7° |
| C14 | C19 | C18 | H18 | 179.9° | 179.7° |
| C15 | C16 | C17 | C20 | 178.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C20 | N21 | 138.7° | 90.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C20 | H20 | 100.7° | 150.0° |
| C15 | C16 | C20 | H201 | 18.1° | 29.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.3° |
| C17 | C16 | C20 | N21 | 42.7° | 90.1° |
| C17 | C16 | C15 | H15 | 179.0° | 180.0° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C17 | C16 | C20 | H20 | 77.9° | 30.0° |
| C17 | C16 | C20 | H201 | 163.3° | 150.0° |
| C20 | C16 | C17 | C18 | 178.6° | 180.0° |
| C16 | C20 | N21 | H20 | 120.6° | 120.1° |
| C16 | C20 | N21 | H201 | 120.6° | 119.9° |
| C20 | C16 | C15 | H15 | 2.2° | 0.1° |
| C20 | C16 | C17 | H17 | 1.4° | 0.0° |
| C16 | C20 | H20 | H201 | 118.2° | 120.0° |
| C16 | C20 | N21 | HN22 | 180.0° | 56.1° |
| C16 | C20 | N21 | HN21 | 60.0° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.9° | 179.7° |
| C19 | C18 | C17 | H17 | 179.6° | 179.7° |
| N21 | C20 | H20 | H201 | 118.2° | 120.0° |
| C20 | N21 | HN22 | HN21 | 120.0° | 123.9° |
| H5 | C6 | C7 | H6 | 0.6° | 0.1° |
| H7 | N2 | C12 | H9 | 143.3° | 120.0° |
| H7 | N2 | C12 | H8 | 24.0° | 120.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| H11 | C1 | H12 | H1 | 120.0° | 120.0° |
| H20 | C20 | N21 | HN22 | 59.4° | 64.0° |
| H20 | C20 | N21 | HN21 | 179.4° | 60.0° |
| H201 | C20 | N21 | HN22 | 59.4° | 176.0° |
| H201 | C20 | N21 | HN21 | 60.6° | 60.1° |
