A1EGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C17 | sing | 1.36Å | 1.35Å | |
| 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 | 1.38Å | Aromatic |
| C19 | O11 | sing | 1.36Å | 1.35Å | |
| C19 | C20 | doub | 1.40Å | 1.41Å | 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 | 1.38Å | |
| 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 | 1.39Å | 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 | 1.40Å | 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 | 1.52Å | |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| 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 | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C10 | H5A | sing | 1.08Å | 1.08Å | |
| C11 | H6A | sing | 1.08Å | 1.08Å | |
| C14 | H7A | sing | 1.08Å | 1.08Å | |
| C16 | H8A | sing | 1.08Å | 1.08Å | |
| C18 | H9A | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O10 | H13 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O7 | H16 | sing | 0.97Å | 0.95Å | |
| O8 | H17 | sing | 0.97Å | 0.95Å | |
| O11 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C17 | C18 | 119.9° | 119.7° |
| O10 | C17 | C16 | 118.2° | 119.7° |
| C17 | O10 | H13 | 109.5° | 114.0° |
| C18 | C17 | C16 | 121.9° | 120.6° |
| C17 | C18 | C19 | 119.4° | 120.2° |
| C17 | C18 | H9A | 120.3° | 119.9° |
| C17 | C16 | C15 | 116.7° | 120.1° |
| C17 | C16 | H8A | 121.6° | 119.9° |
| C18 | C19 | O11 | 120.1° | 120.2° |
| C18 | C19 | C20 | 120.6° | 119.5° |
| C19 | C18 | H9A | 120.3° | 120.0° |
| C16 | C15 | C20 | 123.9° | 119.4° |
| C16 | C15 | O9 | 116.1° | 120.8° |
| C15 | C16 | H8A | 121.7° | 120.0° |
| O11 | C19 | C20 | 119.4° | 120.3° |
| C19 | O11 | H18 | 109.5° | 114.0° |
| C19 | C20 | C15 | 117.5° | 120.2° |
| C19 | C20 | C1A | 123.6° | 121.2° |
| C20 | C15 | O9 | 120.1° | 119.8° |
| C15 | C20 | C1A | 118.8° | 118.5° |
| C15 | O9 | C8 | 121.8° | 122.3° |
| C20 | C1A | O1A | 119.8° | 121.4° |
| C20 | C1A | C2A | 118.8° | 117.4° |
| O9 | C8 | C2A | 120.5° | 122.4° |
| O9 | C8 | C9 | 111.5° | 118.8° |
| O1A | C1A | C2A | 121.3° | 121.2° |
| C1A | C2A | C8 | 119.7° | 119.5° |
| C1A | C2A | O2A | 120.0° | 120.3° |
| C2A | C8 | C9 | 127.8° | 118.8° |
| C8 | C2A | O2A | 119.6° | 120.2° |
| C8 | C9 | C14 | 118.5° | 120.1° |
| C8 | C9 | C10 | 122.3° | 120.1° |
| C2A | O2A | C1 | 113.1° | 117.0° |
| C14 | C9 | C10 | 118.9° | 119.8° |
| C9 | C14 | C13 | 120.1° | 119.8° |
| C9 | C14 | H7A | 120.0° | 120.1° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C9 | C10 | H5A | 119.5° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | O8 | 119.8° | 120.0° |
| C13 | C14 | H7A | 119.9° | 120.1° |
| C10 | C11 | C12 | 119.3° | 120.1° |
| C11 | C10 | H5A | 119.5° | 120.0° |
| C10 | C11 | H6A | 120.3° | 120.0° |
| O2A | C1 | O5 | 111.9° | 109.5° |
| O2A | C1 | C2 | 110.0° | 109.5° |
| O2A | C1 | H1 | 108.9° | 109.5° |
| C11 | C12 | C13 | 120.2° | 120.2° |
| C11 | C12 | O7 | 122.2° | 120.0° |
| C12 | C11 | H6A | 120.3° | 119.9° |
| C12 | C13 | O8 | 119.9° | 120.0° |
| C13 | C12 | O7 | 117.5° | 119.9° |
| C13 | O8 | H17 | 109.5° | 114.0° |
| C12 | O7 | H16 | 109.5° | 114.0° |
| O5 | C1 | C2 | 109.4° | 109.4° |
| C1 | O5 | C5 | 110.7° | 114.1° |
| O5 | C1 | H1 | 108.9° | 109.5° |
| C1 | C2 | O2 | 109.3° | 109.5° |
| C1 | C2 | C3 | 108.3° | 109.2° |
| C2 | C1 | H1 | 107.8° | 109.4° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| O2 | C2 | C3 | 110.6° | 109.5° |
| O2 | C2 | H2 | 110.4° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O5 | C5 | C4 | 110.5° | 109.5° |
| O5 | C5 | H51 | 109.2° | 109.4° |
| O5 | C5 | H52 | 109.2° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.1° |
| C2 | C3 | O3 | 108.8° | 109.5° |
| C2 | C3 | H3 | 108.5° | 109.6° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C5 | C4 | C3 | 110.0° | 109.1° |
| C5 | C4 | O4 | 110.0° | 109.5° |
| C4 | C5 | H51 | 109.2° | 109.5° |
| C4 | C5 | H52 | 109.2° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| C4 | C3 | O3 | 110.5° | 109.5° |
| C3 | C4 | O4 | 109.8° | 109.5° |
| C3 | C4 | H4 | 108.6° | 109.5° |
| C4 | C3 | H3 | 108.5° | 109.6° |
| O3 | C3 | H3 | 109.8° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O4 | C4 | H4 | 109.8° | 109.6° |
| H51 | C5 | H52 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C17 | C18 | C16 | 178.4° | 179.5° |
| O10 | C17 | C18 | C19 | 179.1° | 180.0° |
| O10 | C17 | C16 | C15 | 178.7° | 180.0° |
| O10 | C17 | C16 | H8A | 1.3° | 0.2° |
| O10 | C17 | C18 | H9A | 0.9° | 0.3° |
| C17 | C18 | C19 | H9A | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 2.9° | 0.5° |
| C17 | C18 | C19 | O11 | 179.5° | 179.8° |
| C17 | C18 | C19 | C20 | 1.0° | 0.3° |
| C18 | C17 | C16 | H8A | 177.1° | 179.7° |
| C18 | C17 | O10 | H13 | 180.0° | 90.1° |
| C16 | C17 | C18 | C19 | 2.4° | 0.5° |
| C17 | C16 | C15 | H8A | 180.0° | 179.7° |
| C17 | C16 | C15 | C20 | 2.1° | 0.3° |
| C17 | C16 | C15 | O9 | 180.0° | 179.8° |
| C16 | C17 | C18 | H9A | 177.6° | 179.8° |
| C16 | C17 | O10 | H13 | 1.5° | 89.5° |
| C18 | C19 | O11 | C20 | 179.5° | 180.0° |
| C18 | C19 | C20 | C15 | 0.2° | 0.0° |
| C18 | C19 | C20 | C1A | 179.0° | 180.0° |
| C18 | C19 | O11 | H18 | 179.8° | 90.0° |
| C16 | C15 | C20 | C19 | 0.7° | 0.0° |
| C16 | C15 | C20 | O9 | 177.9° | 180.0° |
| C16 | C15 | C20 | C1A | 179.6° | 180.0° |
| C16 | C15 | O9 | C8 | 177.7° | 180.0° |
| O11 | C19 | C20 | C15 | 179.7° | 180.0° |
| O11 | C19 | C20 | C1A | 1.5° | 0.0° |
| O11 | C19 | C18 | H9A | 0.5° | 0.1° |
| C19 | C20 | C15 | C1A | 178.9° | 180.0° |
| C19 | C20 | C15 | O9 | 178.7° | 180.0° |
| C19 | C20 | C1A | O1A | 2.6° | 0.0° |
| C19 | C20 | C1A | C2A | 179.2° | 180.0° |
| C20 | C19 | C18 | H9A | 179.0° | 180.0° |
| C20 | C19 | O11 | H18 | 0.2° | 90.1° |
| C20 | C15 | O9 | C8 | 4.2° | 0.0° |
| C15 | C20 | C1A | O1A | 178.6° | 180.0° |
| C15 | C20 | C1A | C2A | 2.0° | 0.0° |
| C20 | C15 | C16 | H8A | 177.9° | 180.0° |
| O9 | C15 | C20 | C1A | 2.5° | 0.0° |
| C15 | O9 | C8 | C2A | 5.4° | 0.0° |
| C15 | O9 | C8 | C9 | 179.7° | 180.0° |
| O9 | C15 | C16 | H8A | 0.0° | 0.0° |
| C20 | C1A | O1A | C2A | 176.5° | 179.9° |
| C20 | C1A | C2A | C8 | 3.2° | 0.1° |
| C20 | C1A | C2A | O2A | 173.5° | 180.0° |
| O9 | C8 | C2A | C1A | 4.8° | 0.1° |
| O9 | C8 | C2A | C9 | 174.0° | 180.0° |
| O9 | C8 | C2A | O2A | 175.2° | 180.0° |
| O9 | C8 | C9 | C14 | 21.9° | 47.5° |
| O9 | C8 | C9 | C10 | 152.4° | 132.2° |
| O1A | C1A | C2A | C8 | 179.7° | 180.0° |
| O1A | C1A | C2A | O2A | 10.0° | 0.1° |
| C1A | C2A | C8 | O2A | 170.3° | 179.9° |
| C1A | C2A | C8 | C9 | 178.8° | 180.0° |
| C1A | C2A | O2A | C1 | 54.4° | 66.2° |
| C2A | C8 | C9 | C14 | 163.7° | 132.5° |
| C2A | C8 | C9 | C10 | 22.0° | 47.8° |
| C8 | C2A | O2A | C1 | 115.9° | 113.9° |
| C9 | C8 | C2A | O2A | 10.9° | 0.0° |
| C8 | C9 | C14 | C10 | 174.5° | 179.7° |
| C8 | C9 | C14 | C13 | 178.3° | 179.7° |
| C8 | C9 | C10 | C11 | 177.2° | 180.0° |
| C8 | C9 | C10 | H5A | 2.8° | 0.0° |
| C8 | C9 | C14 | H7A | 1.7° | 0.1° |
| C2A | O2A | C1 | O5 | 51.5° | 70.4° |
| C2A | O2A | C1 | C2 | 173.2° | 169.6° |
| C2A | O2A | C1 | H1 | 68.9° | 49.7° |
| C9 | C14 | C13 | H7A | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 2.9° | 0.3° |
| C9 | C14 | C13 | C12 | 3.1° | 0.6° |
| C9 | C14 | C13 | O8 | 178.2° | 179.7° |
| C14 | C9 | C10 | H5A | 177.1° | 179.8° |
| C10 | C9 | C14 | C13 | 3.8° | 0.6° |
| C9 | C10 | C11 | H5A | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.4° | 0.1° |
| C9 | C10 | C11 | H6A | 178.6° | 179.9° |
| C10 | C9 | C14 | H7A | 176.2° | 179.7° |
| C14 | C13 | C12 | C11 | 1.5° | 0.2° |
| C14 | C13 | C12 | O8 | 178.7° | 179.7° |
| C14 | C13 | C12 | O7 | 179.1° | 179.7° |
| C14 | C13 | O8 | H17 | 180.0° | 89.7° |
| C10 | C11 | C12 | H6A | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.1° |
| C10 | C11 | C12 | O7 | 180.0° | 180.0° |
| O2A | C1 | O5 | C2 | 122.1° | 120.0° |
| O2A | C1 | O5 | H1 | 120.4° | 120.0° |
| O2A | C1 | C2 | H1 | 118.5° | 120.0° |
| O2A | C1 | C2 | O2 | 55.1° | 62.5° |
| O2A | C1 | O5 | C5 | 171.9° | 178.9° |
| O2A | C1 | C2 | C3 | 175.7° | 177.6° |
| O2A | C1 | C2 | H2 | 65.7° | 57.7° |
| C11 | C12 | C13 | O7 | 179.4° | 179.9° |
| C11 | C12 | C13 | O8 | 179.7° | 180.0° |
| C12 | C11 | C10 | H5A | 178.6° | 179.9° |
| C11 | C12 | O7 | H16 | 180.0° | 89.9° |
| C13 | C12 | C11 | H6A | 179.3° | 179.9° |
| C12 | C13 | C14 | H7A | 176.9° | 179.7° |
| C13 | C12 | O7 | H16 | 0.7° | 90.1° |
| C12 | C13 | O8 | H17 | 1.3° | 90.0° |
| O8 | C13 | C12 | O7 | 0.4° | 0.1° |
| O8 | C13 | C14 | H7A | 1.8° | 0.1° |
| O7 | C12 | C11 | H6A | 0.0° | 0.1° |
| O5 | C1 | C2 | H1 | 118.2° | 120.0° |
| O5 | C1 | C2 | O2 | 178.4° | 177.5° |
| O5 | C1 | C2 | C3 | 61.0° | 57.6° |
| C1 | O5 | C5 | C4 | 62.8° | 61.2° |
| C1 | O5 | C5 | H51 | 177.0° | 58.9° |
| C1 | O5 | C5 | H52 | 57.3° | 178.8° |
| O5 | C1 | C2 | H2 | 57.5° | 62.3° |
| C1 | C2 | O2 | C3 | 119.2° | 119.7° |
| C1 | C2 | O2 | H2 | 120.0° | 120.1° |
| C2 | C1 | O5 | C5 | 66.0° | 61.1° |
| C1 | C2 | C3 | H2 | 118.6° | 119.9° |
| C1 | C2 | C3 | C4 | 54.7° | 57.0° |
| C1 | C2 | C3 | O3 | 176.2° | 176.9° |
| C1 | C2 | C3 | H3 | 64.3° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| O2 | C2 | C3 | H2 | 121.6° | 120.2° |
| O2 | C2 | C3 | C4 | 174.4° | 176.9° |
| O2 | C2 | C3 | O3 | 64.0° | 63.3° |
| O2 | C2 | C1 | H1 | 63.4° | 57.5° |
| O2 | C2 | C3 | H3 | 55.5° | 57.0° |
| O5 | C5 | C4 | H51 | 120.1° | 120.0° |
| O5 | C5 | C4 | H52 | 120.2° | 120.0° |
| O5 | C5 | C4 | C3 | 55.1° | 57.6° |
| O5 | C5 | C4 | O4 | 176.2° | 177.5° |
| C5 | O5 | C1 | H1 | 51.5° | 58.8° |
| O5 | C5 | H51 | H52 | 119.6° | 120.0° |
| O5 | C5 | C4 | H4 | 63.7° | 62.3° |
| C2 | C3 | C4 | C5 | 52.1° | 57.0° |
| C2 | C3 | C4 | O3 | 120.6° | 119.8° |
| C2 | C3 | C4 | H3 | 118.9° | 119.9° |
| C2 | C3 | O3 | H3 | 118.6° | 120.2° |
| C2 | C3 | C4 | O4 | 173.3° | 176.9° |
| C3 | C2 | C1 | H1 | 57.2° | 62.4° |
| C2 | C3 | C4 | H4 | 66.7° | 62.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C2 | O2 | HO2 | 60.8° | 179.7° |
| C5 | C4 | C3 | O4 | 121.2° | 119.9° |
| C5 | C4 | C3 | H4 | 118.8° | 119.9° |
| C5 | C4 | C3 | O3 | 172.7° | 176.8° |
| C5 | C4 | O4 | H4 | 119.5° | 120.2° |
| C4 | C5 | H51 | H52 | 119.5° | 120.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.4° |
| C5 | C4 | C3 | H3 | 66.9° | 62.9° |
| C4 | C3 | O3 | H3 | 119.6° | 120.2° |
| C3 | C4 | O4 | H4 | 119.3° | 120.2° |
| C3 | C4 | C5 | H51 | 175.2° | 62.4° |
| C3 | C4 | C5 | H52 | 65.1° | 177.6° |
| C3 | C4 | O4 | HO4 | 58.8° | 180.0° |
| C4 | C3 | C2 | H2 | 63.9° | 62.9° |
| C4 | C3 | O3 | HO3 | 58.2° | 60.4° |
| O3 | C3 | C4 | O4 | 66.1° | 63.3° |
| O3 | C3 | C4 | H4 | 53.9° | 56.9° |
| O3 | C3 | C2 | H2 | 57.7° | 56.9° |
| O4 | C4 | C5 | H51 | 63.7° | 57.5° |
| O4 | C4 | C5 | H52 | 56.0° | 62.5° |
| O4 | C4 | C3 | H3 | 54.3° | 57.0° |
| H1 | C1 | C2 | H2 | 175.8° | 177.7° |
| H51 | C5 | C4 | H4 | 56.5° | 177.7° |
| H52 | C5 | C4 | H4 | 176.2° | 57.7° |
| HO4 | O4 | C4 | H4 | 60.5° | 59.8° |
| H5A | C10 | C11 | H6A | 1.4° | 0.0° |
| H4 | C4 | C3 | H3 | 174.3° | 177.1° |
| H3 | C3 | C2 | H2 | 177.1° | 177.2° |
| H3 | C3 | O3 | HO3 | 61.4° | 59.8° |
| H2 | C2 | O2 | HO2 | 60.0° | 60.1° |
