A1EGX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C17 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | O11 | sing | 1.36Å | 1.35Å | |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | O9 | sing | 1.35Å | 1.36Å | |
| C20 | C1A | sing | 1.47Å | 1.45Å | |
| O9 | C8 | sing | 1.34Å | 1.37Å | |
| C1A | O1A | doub | 1.22Å | 1.26Å | |
| C1A | C2A | sing | 1.42Å | 1.39Å | |
| C8 | C2A | doub | 1.36Å | 1.40Å | |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| C2A | O2A | sing | 1.36Å | 1.38Å | |
| C9 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O2A | C1 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | O8 | sing | 1.36Å | 1.37Å | |
| C12 | O7 | sing | 1.36Å | 1.36Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O10 | H14 | sing | 0.97Å | 0.95Å | |
| O11 | H15 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O7 | H17 | sing | 0.97Å | 0.95Å | |
| O8 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C17 | C18 | 119.0° | 119.6° |
| O10 | C17 | C16 | 119.4° | 119.7° |
| C17 | O10 | H14 | 109.5° | 114.0° |
| C18 | C17 | C16 | 121.6° | 120.7° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C17 | C18 | H11 | 120.1° | 120.0° |
| C17 | C16 | C15 | 117.2° | 120.0° |
| C17 | C16 | H10 | 121.4° | 120.0° |
| C18 | C19 | O11 | 119.7° | 120.2° |
| C18 | C19 | C20 | 120.4° | 119.5° |
| C19 | C18 | H11 | 120.1° | 119.9° |
| C16 | C15 | C20 | 123.3° | 119.4° |
| C16 | C15 | O9 | 116.5° | 120.7° |
| C15 | C16 | H10 | 121.4° | 120.0° |
| O11 | C19 | C20 | 119.9° | 120.3° |
| C19 | O11 | H15 | 109.5° | 114.0° |
| C19 | C20 | C15 | 117.6° | 120.3° |
| C19 | C20 | C1A | 123.6° | 121.2° |
| C20 | C15 | O9 | 120.2° | 119.9° |
| C15 | C20 | C1A | 118.8° | 118.5° |
| C15 | O9 | C8 | 121.7° | 122.3° |
| C20 | C1A | O1A | 119.7° | 121.3° |
| C20 | C1A | C2A | 119.2° | 117.4° |
| O9 | C8 | C2A | 120.4° | 122.4° |
| O9 | C8 | C9 | 112.0° | 118.8° |
| O1A | C1A | C2A | 121.0° | 121.3° |
| C1A | C2A | C8 | 119.5° | 119.5° |
| C1A | C2A | O2A | 117.9° | 120.3° |
| C2A | C8 | C9 | 127.4° | 118.8° |
| C8 | C2A | O2A | 122.0° | 120.2° |
| C8 | C9 | C14 | 118.8° | 120.0° |
| C8 | C9 | C10 | 122.1° | 120.1° |
| C2A | O2A | C1 | 113.6° | 117.0° |
| C14 | C9 | C10 | 118.9° | 119.9° |
| C9 | C14 | C13 | 120.3° | 119.8° |
| C9 | C14 | H9 | 119.9° | 120.1° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C9 | C10 | H7 | 119.7° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | O8 | 121.7° | 120.0° |
| C13 | C14 | H9 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.2° |
| C11 | C10 | H7 | 119.7° | 120.0° |
| C10 | C11 | H8 | 120.2° | 119.9° |
| O2A | C1 | O5 | 112.5° | 109.5° |
| O2A | C1 | C2 | 109.9° | 109.5° |
| O2A | C1 | H1 | 108.7° | 109.5° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| C11 | C12 | O7 | 123.4° | 120.0° |
| C12 | C11 | H8 | 120.2° | 119.9° |
| C12 | C13 | O8 | 118.4° | 120.0° |
| C13 | C12 | O7 | 116.2° | 119.9° |
| C13 | O8 | H18 | 109.5° | 114.0° |
| C12 | O7 | H17 | 109.5° | 114.0° |
| O5 | C1 | C2 | 109.0° | 109.4° |
| C1 | O5 | C5 | 110.5° | 114.1° |
| O5 | C1 | H1 | 108.8° | 109.5° |
| C1 | C2 | O2 | 109.0° | 109.5° |
| C1 | C2 | C3 | 107.2° | 109.2° |
| C2 | C1 | H1 | 107.7° | 109.5° |
| C1 | C2 | H2 | 110.2° | 109.5° |
| O2 | C2 | C3 | 108.7° | 109.5° |
| O2 | C2 | H2 | 111.5° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O5 | C5 | C4 | 111.5° | 109.4° |
| O5 | C5 | H51 | 109.0° | 109.5° |
| O5 | C5 | H52 | 108.9° | 109.5° |
| C2 | C3 | C4 | 111.8° | 109.0° |
| C2 | C3 | O3 | 108.7° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| C3 | C2 | H2 | 110.1° | 109.5° |
| C5 | C4 | C3 | 110.3° | 109.2° |
| C5 | C4 | O4 | 109.6° | 109.5° |
| C4 | C5 | H51 | 109.0° | 109.4° |
| C4 | C5 | H52 | 108.9° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.6° |
| C4 | C3 | O3 | 110.4° | 109.6° |
| C3 | C4 | O4 | 110.0° | 109.5° |
| C3 | C4 | H4 | 108.5° | 109.5° |
| C4 | C3 | H3 | 108.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C3 | H3 | 109.6° | 109.6° |
| O4 | C4 | H4 | 109.8° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| H51 | C5 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C17 | C18 | C16 | 179.6° | 179.4° |
| O10 | C17 | C18 | C19 | 178.4° | 180.0° |
| O10 | C17 | C16 | C15 | 177.7° | 179.9° |
| O10 | C17 | C16 | H10 | 2.3° | 0.2° |
| O10 | C17 | C18 | H11 | 1.6° | 0.4° |
| C17 | C18 | C19 | H11 | 180.0° | 179.6° |
| C18 | C17 | C16 | C15 | 1.9° | 0.5° |
| C17 | C18 | C19 | O11 | 179.1° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C18 | C17 | C16 | H10 | 178.1° | 179.6° |
| C18 | C17 | O10 | H14 | 180.0° | 89.9° |
| C16 | C17 | C18 | C19 | 1.2° | 0.6° |
| C17 | C16 | C15 | H10 | 180.0° | 179.8° |
| C17 | C16 | C15 | C20 | 1.6° | 0.2° |
| C17 | C16 | C15 | O9 | 179.2° | 179.8° |
| C16 | C17 | C18 | H11 | 178.8° | 179.8° |
| C16 | C17 | O10 | H14 | 0.4° | 89.5° |
| C18 | C19 | O11 | C20 | 179.2° | 180.0° |
| C18 | C19 | C20 | C15 | 0.2° | 0.0° |
| C18 | C19 | C20 | C1A | 178.6° | 179.9° |
| C18 | C19 | O11 | H15 | 179.7° | 90.0° |
| C16 | C15 | C20 | C19 | 0.6° | 0.1° |
| C16 | C15 | C20 | O9 | 177.5° | 179.9° |
| C16 | C15 | C20 | C1A | 179.4° | 180.0° |
| C16 | C15 | O9 | C8 | 177.2° | 179.9° |
| O11 | C19 | C20 | C15 | 179.4° | 180.0° |
| O11 | C19 | C20 | C1A | 0.6° | 0.0° |
| O11 | C19 | C18 | H11 | 1.0° | 0.1° |
| C19 | C20 | C15 | C1A | 178.9° | 179.9° |
| C19 | C20 | C15 | O9 | 178.1° | 180.0° |
| C19 | C20 | C1A | O1A | 2.5° | 0.0° |
| C19 | C20 | C1A | C2A | 179.2° | 180.0° |
| C20 | C19 | C18 | H11 | 179.9° | 180.0° |
| C20 | C19 | O11 | H15 | 0.5° | 90.1° |
| C20 | C15 | O9 | C8 | 5.2° | 0.0° |
| C15 | C20 | C1A | O1A | 178.7° | 179.9° |
| C15 | C20 | C1A | C2A | 2.0° | 0.1° |
| C20 | C15 | C16 | H10 | 178.4° | 180.0° |
| O9 | C15 | C20 | C1A | 3.1° | 0.0° |
| C15 | O9 | C8 | C2A | 6.1° | 0.0° |
| C15 | O9 | C8 | C9 | 178.8° | 180.0° |
| O9 | C15 | C16 | H10 | 0.8° | 0.1° |
| C20 | C1A | O1A | C2A | 176.7° | 180.0° |
| C20 | C1A | C2A | C8 | 2.9° | 0.0° |
| C20 | C1A | C2A | O2A | 174.6° | 180.0° |
| O9 | C8 | C2A | C1A | 5.0° | 0.0° |
| O9 | C8 | C2A | C9 | 174.2° | 180.0° |
| O9 | C8 | C2A | O2A | 176.3° | 179.9° |
| O9 | C8 | C9 | C14 | 22.4° | 47.4° |
| O9 | C8 | C9 | C10 | 152.1° | 132.3° |
| O1A | C1A | C2A | C8 | 179.6° | 180.0° |
| O1A | C1A | C2A | O2A | 8.7° | 0.0° |
| C1A | C2A | C8 | O2A | 171.3° | 179.9° |
| C1A | C2A | C8 | C9 | 179.2° | 180.0° |
| C1A | C2A | O2A | C1 | 51.3° | 66.0° |
| C2A | C8 | C9 | C14 | 163.0° | 132.5° |
| C2A | C8 | C9 | C10 | 22.6° | 47.8° |
| C8 | C2A | O2A | C1 | 120.2° | 113.9° |
| C9 | C8 | C2A | O2A | 9.5° | 0.0° |
| C8 | C9 | C14 | C10 | 174.6° | 179.7° |
| C8 | C9 | C14 | C13 | 179.6° | 179.7° |
| C8 | C9 | C10 | C11 | 177.6° | 180.0° |
| C8 | C9 | C10 | H7 | 2.4° | 0.0° |
| C8 | C9 | C14 | H9 | 0.4° | 0.1° |
| C2A | O2A | C1 | O5 | 45.6° | 70.5° |
| C2A | O2A | C1 | C2 | 167.2° | 169.6° |
| C2A | O2A | C1 | H1 | 75.1° | 49.6° |
| C9 | C14 | C13 | H9 | 180.0° | 179.8° |
| C14 | C9 | C10 | C11 | 3.1° | 0.2° |
| C9 | C14 | C13 | C12 | 4.6° | 0.6° |
| C9 | C14 | C13 | O8 | 177.2° | 179.7° |
| C14 | C9 | C10 | H7 | 176.9° | 179.7° |
| C10 | C9 | C14 | C13 | 4.9° | 0.6° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C9 | C10 | C11 | H8 | 179.0° | 180.0° |
| C10 | C9 | C14 | H9 | 175.1° | 179.7° |
| C14 | C13 | C12 | C11 | 2.3° | 0.4° |
| C14 | C13 | C12 | O8 | 178.3° | 179.6° |
| C14 | C13 | C12 | O7 | 177.9° | 179.7° |
| C14 | C13 | O8 | H18 | 180.0° | 89.7° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C10 | C11 | C12 | O7 | 179.8° | 180.0° |
| O2A | C1 | O5 | C2 | 122.2° | 120.0° |
| O2A | C1 | O5 | H1 | 120.6° | 120.0° |
| O2A | C1 | C2 | H1 | 118.3° | 120.0° |
| O2A | C1 | C2 | O2 | 55.2° | 62.5° |
| O2A | C1 | O5 | C5 | 170.0° | 178.8° |
| O2A | C1 | C2 | C3 | 172.7° | 177.6° |
| O2A | C1 | C2 | H2 | 67.5° | 57.7° |
| C11 | C12 | C13 | O7 | 179.7° | 179.9° |
| C11 | C12 | C13 | O8 | 179.4° | 180.0° |
| C12 | C11 | C10 | H7 | 179.0° | 180.0° |
| C11 | C12 | O7 | H17 | 180.0° | 90.0° |
| C13 | C12 | C11 | H8 | 179.5° | 179.9° |
| C12 | C13 | C14 | H9 | 175.5° | 179.6° |
| C13 | C12 | O7 | H17 | 0.3° | 90.1° |
| C12 | C13 | O8 | H18 | 1.8° | 90.0° |
| O8 | C13 | C12 | O7 | 0.3° | 0.1° |
| O8 | C13 | C14 | H9 | 2.8° | 0.0° |
| O7 | C12 | C11 | H8 | 0.2° | 0.0° |
| O5 | C1 | C2 | H1 | 117.9° | 120.0° |
| O5 | C1 | C2 | O2 | 178.9° | 177.5° |
| O5 | C1 | C2 | C3 | 63.6° | 57.6° |
| C1 | O5 | C5 | C4 | 61.1° | 61.2° |
| C1 | O5 | C5 | H51 | 178.6° | 58.8° |
| C1 | O5 | C5 | H52 | 59.2° | 178.8° |
| O5 | C1 | C2 | H2 | 56.2° | 62.3° |
| C1 | C2 | O2 | C3 | 116.6° | 119.7° |
| C1 | C2 | O2 | H2 | 121.9° | 120.2° |
| C2 | C1 | O5 | C5 | 67.8° | 61.2° |
| C1 | C2 | C3 | H2 | 119.9° | 119.9° |
| C1 | C2 | C3 | C4 | 55.1° | 57.0° |
| C1 | C2 | C3 | O3 | 177.1° | 176.9° |
| C1 | C2 | C3 | H3 | 63.9° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 122.4° | 120.2° |
| O2 | C2 | C3 | C4 | 172.8° | 176.9° |
| O2 | C2 | C3 | O3 | 65.1° | 63.2° |
| O2 | C2 | C1 | H1 | 63.2° | 57.5° |
| O2 | C2 | C3 | H3 | 53.8° | 57.0° |
| O5 | C5 | C4 | H51 | 120.3° | 120.0° |
| O5 | C5 | C4 | H52 | 120.3° | 120.0° |
| O5 | C5 | C4 | C3 | 51.1° | 57.6° |
| O5 | C5 | C4 | O4 | 70.2° | 62.3° |
| C5 | O5 | C1 | H1 | 49.4° | 58.8° |
| O5 | C5 | H51 | H52 | 119.1° | 120.0° |
| O5 | C5 | C4 | H4 | 169.9° | 177.6° |
| C2 | C3 | C4 | C5 | 49.4° | 57.0° |
| C2 | C3 | C4 | O3 | 121.1° | 119.9° |
| C2 | C3 | C4 | H3 | 119.0° | 119.9° |
| C2 | C3 | O3 | H3 | 118.0° | 120.2° |
| C2 | C3 | C4 | O4 | 71.7° | 62.9° |
| C3 | C2 | C1 | H1 | 54.4° | 62.4° |
| C2 | C3 | C4 | H4 | 168.2° | 177.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 179.9° |
| C3 | C2 | O2 | HO2 | 63.4° | 179.7° |
| C5 | C4 | C3 | O4 | 121.1° | 119.9° |
| C5 | C4 | C3 | H4 | 118.8° | 120.0° |
| C5 | C4 | C3 | O3 | 170.5° | 176.8° |
| C5 | C4 | O4 | H4 | 119.2° | 120.2° |
| C4 | C5 | H51 | H52 | 119.1° | 120.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.4° |
| C5 | C4 | C3 | H3 | 69.6° | 62.9° |
| C4 | C3 | O3 | H3 | 119.0° | 120.3° |
| C3 | C4 | O4 | H4 | 119.3° | 120.1° |
| C3 | C4 | C5 | H51 | 171.4° | 62.4° |
| C3 | C4 | C5 | H52 | 69.2° | 177.6° |
| C3 | C4 | O4 | HO4 | 58.5° | 180.0° |
| C4 | C3 | O3 | HO3 | 57.1° | 60.4° |
| C4 | C3 | C2 | H2 | 64.8° | 62.9° |
| O3 | C3 | C4 | O4 | 49.4° | 56.9° |
| O3 | C3 | C4 | H4 | 70.7° | 63.2° |
| O3 | C3 | C2 | H2 | 57.3° | 57.0° |
| O4 | C4 | C5 | H51 | 50.1° | 177.7° |
| O4 | C4 | C5 | H52 | 169.5° | 57.7° |
| O4 | C4 | C3 | H3 | 169.3° | 177.2° |
| H1 | C1 | C2 | H2 | 174.2° | 177.7° |
| H51 | C5 | C4 | H4 | 69.8° | 57.6° |
| H52 | C5 | C4 | H4 | 49.6° | 62.4° |
| H4 | C4 | O4 | HO4 | 60.8° | 59.9° |
| H4 | C4 | C3 | H3 | 49.2° | 57.1° |
| HO3 | O3 | C3 | H3 | 62.0° | 59.9° |
| H7 | C10 | C11 | H8 | 1.0° | 0.1° |
| H3 | C3 | C2 | H2 | 176.2° | 177.2° |
| H2 | C2 | O2 | HO2 | 58.1° | 60.2° |
