A1EGY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C20 | sing | 1.36Å | 1.35Å | |
| O1A | C1A | doub | 1.22Å | 1.25Å | |
| O6 | C6 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6A | sing | 1.39Å | 1.39Å | Aromatic |
| O2A | C6A | sing | 1.36Å | 1.36Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C3A | sing | 1.39Å | 1.39Å | Aromatic |
| C6A | C5A | doub | 1.39Å | 1.39Å | Aromatic |
| C1A | C21 | sing | 1.47Å | 1.46Å | |
| C1A | C2A | sing | 1.48Å | 1.48Å | |
| C19 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C21 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C3A | C2A | sing | 1.48Å | 1.49Å | |
| C3A | C4A | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5A | C4A | sing | 1.38Å | 1.38Å | Aromatic |
| C2A | C9 | doub | 1.36Å | 1.35Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| O5 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | O4A | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C12 | O4A | sing | 1.36Å | 1.38Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O3A | sing | 1.35Å | 1.37Å | |
| C9 | O3A | sing | 1.33Å | 1.35Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| O2A | H1A | sing | 0.97Å | 0.95Å | |
| C4A | H2A | sing | 1.08Å | 1.08Å | |
| C5A | H3A | sing | 1.08Å | 1.08Å | |
| O10 | H4A | sing | 0.97Å | 0.95Å | |
| C11 | H5A | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C20 | C19 | 119.6° | 120.3° |
| O10 | C20 | C21 | 119.6° | 120.3° |
| C20 | O10 | H4A | 109.5° | 114.0° |
| O1A | C1A | C21 | 121.7° | 122.1° |
| O1A | C1A | C2A | 123.5° | 122.1° |
| O6 | C6 | C5 | 111.2° | 109.5° |
| O6 | C6 | H61 | 109.1° | 109.4° |
| O6 | C6 | H62 | 109.0° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C8 | C7 | C6A | 120.0° | 120.1° |
| C7 | C8 | C3A | 121.4° | 119.9° |
| C8 | C7 | H14 | 120.0° | 119.9° |
| C7 | C8 | H15 | 119.3° | 120.1° |
| C7 | C6A | O2A | 121.2° | 119.9° |
| C7 | C6A | C5A | 119.6° | 120.1° |
| C6A | C7 | H14 | 120.0° | 120.0° |
| O2A | C6A | C5A | 119.3° | 119.9° |
| C6A | O2A | H1A | 109.5° | 114.0° |
| C19 | C20 | C21 | 120.8° | 119.4° |
| C20 | C19 | C12 | 120.1° | 120.0° |
| C20 | C19 | H13 | 120.0° | 120.0° |
| C20 | C21 | C1A | 122.5° | 121.4° |
| C20 | C21 | C10 | 116.8° | 120.6° |
| C8 | C3A | C2A | 122.9° | 120.1° |
| C8 | C3A | C4A | 117.5° | 119.8° |
| C3A | C8 | H15 | 119.3° | 120.0° |
| C6A | C5A | C4A | 119.6° | 120.1° |
| C6A | C5A | H3A | 120.2° | 119.9° |
| C21 | C1A | C2A | 114.8° | 115.8° |
| C1A | C21 | C10 | 120.7° | 118.1° |
| C1A | C2A | C3A | 122.4° | 120.9° |
| C1A | C2A | C9 | 118.7° | 118.1° |
| C19 | C12 | O4A | 125.5° | 119.6° |
| C19 | C12 | C11 | 120.5° | 120.8° |
| C12 | C19 | H13 | 120.0° | 120.0° |
| C6 | C5 | O5 | 108.0° | 109.5° |
| C6 | C5 | C4 | 113.5° | 109.5° |
| C6 | C5 | H5 | 109.0° | 109.5° |
| C5 | C6 | H61 | 109.0° | 109.4° |
| C5 | C6 | H62 | 109.1° | 109.5° |
| C21 | C10 | C11 | 123.1° | 119.1° |
| C21 | C10 | O3A | 121.5° | 120.5° |
| C2A | C3A | C4A | 119.5° | 120.1° |
| C3A | C2A | C9 | 118.8° | 121.0° |
| C3A | C4A | C5A | 121.9° | 120.0° |
| C3A | C4A | H2A | 119.0° | 120.0° |
| O5 | C5 | C4 | 107.5° | 109.4° |
| C5 | O5 | C1 | 113.0° | 114.2° |
| O5 | C5 | H5 | 109.9° | 109.5° |
| C5 | C4 | O4 | 109.2° | 109.5° |
| C5 | C4 | C3 | 104.8° | 109.2° |
| C4 | C5 | H5 | 109.0° | 109.5° |
| C5 | C4 | H4 | 109.5° | 109.5° |
| C5A | C4A | H2A | 119.0° | 120.1° |
| C4A | C5A | H3A | 120.2° | 120.0° |
| C2A | C9 | O3A | 126.2° | 123.1° |
| C2A | C9 | H16 | 116.9° | 118.5° |
| O4 | C4 | C3 | 113.0° | 109.5° |
| O4 | C4 | H4 | 110.7° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O5 | C1 | O4A | 108.6° | 109.5° |
| O5 | C1 | C2 | 112.0° | 109.4° |
| O5 | C1 | H1 | 110.0° | 109.4° |
| O4A | C1 | C2 | 107.5° | 109.5° |
| C1 | O4A | C12 | 120.1° | 117.0° |
| O4A | C1 | H1 | 110.2° | 109.5° |
| C1 | C2 | C3 | 107.8° | 109.3° |
| C1 | C2 | O2 | 109.3° | 109.5° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C4 | C3 | O3 | 112.8° | 109.6° |
| C4 | C3 | C2 | 107.5° | 109.0° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| O3 | C3 | C2 | 112.4° | 109.6° |
| O3 | C3 | H3 | 108.8° | 109.7° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C2 | O2 | 112.7° | 109.5° |
| C2 | C3 | H3 | 107.5° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| O4A | C12 | C11 | 114.0° | 119.6° |
| C12 | C11 | C10 | 118.7° | 120.1° |
| C12 | C11 | H5A | 120.6° | 120.0° |
| C11 | C10 | O3A | 115.4° | 120.4° |
| C10 | C11 | H5A | 120.6° | 119.9° |
| C10 | O3A | C9 | 118.0° | 121.3° |
| O3A | C9 | H16 | 116.9° | 118.4° |
| O2 | C2 | H2 | 109.9° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C20 | C19 | C21 | 180.0° | 179.9° |
| O10 | C20 | C21 | C1A | 0.2° | 1.2° |
| O10 | C20 | C19 | C12 | 179.8° | 179.8° |
| O10 | C20 | C21 | C10 | 179.7° | 179.0° |
| O10 | C20 | C19 | H13 | 0.3° | 0.2° |
| O1A | C1A | C21 | C20 | 0.5° | 12.8° |
| O1A | C1A | C21 | C2A | 179.7° | 179.9° |
| O1A | C1A | C21 | C10 | 179.9° | 167.3° |
| O1A | C1A | C2A | C3A | 2.0° | 13.0° |
| O1A | C1A | C2A | C9 | 179.4° | 167.1° |
| O6 | C6 | C5 | H61 | 120.3° | 119.9° |
| O6 | C6 | C5 | H62 | 120.3° | 120.0° |
| O6 | C6 | C5 | O5 | 69.2° | 65.0° |
| O6 | C6 | C5 | C4 | 171.7° | 175.1° |
| O6 | C6 | C5 | H5 | 50.1° | 55.0° |
| O6 | C6 | H61 | H62 | 119.2° | 120.0° |
| C8 | C7 | C6A | H14 | 180.0° | 179.4° |
| C8 | C7 | C6A | O2A | 179.9° | 179.7° |
| C7 | C8 | C3A | H15 | 180.0° | 179.4° |
| C8 | C7 | C6A | C5A | 0.1° | 0.3° |
| C7 | C8 | C3A | C2A | 178.9° | 179.7° |
| C7 | C8 | C3A | C4A | 0.9° | 0.6° |
| C7 | C6A | O2A | C5A | 179.9° | 179.9° |
| C6A | C7 | C8 | C3A | 0.5° | 0.6° |
| C7 | C6A | C5A | C4A | 0.2° | 0.0° |
| C7 | C6A | O2A | H1A | 180.0° | 90.0° |
| C7 | C6A | C5A | H3A | 179.8° | 179.9° |
| C6A | C7 | C8 | H15 | 179.5° | 180.0° |
| O2A | C6A | C5A | C4A | 179.9° | 180.0° |
| O2A | C6A | C5A | H3A | 0.1° | 0.1° |
| O2A | C6A | C7 | H14 | 0.0° | 0.3° |
| C19 | C20 | C21 | C1A | 179.8° | 178.9° |
| C20 | C19 | C12 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C10 | 0.3° | 0.9° |
| C20 | C19 | C12 | O4A | 178.4° | 179.7° |
| C20 | C19 | C12 | C11 | 0.4° | 0.3° |
| C19 | C20 | O10 | H4A | 180.0° | 90.0° |
| C20 | C21 | C1A | C10 | 179.5° | 179.8° |
| C20 | C21 | C1A | C2A | 179.8° | 167.3° |
| C21 | C20 | C19 | C12 | 0.2° | 0.1° |
| C20 | C21 | C10 | C11 | 0.5° | 1.3° |
| C20 | C21 | C10 | O3A | 180.0° | 179.1° |
| C21 | C20 | O10 | H4A | 0.0° | 89.9° |
| C21 | C20 | C19 | H13 | 179.7° | 179.9° |
| C8 | C3A | C2A | C1A | 30.6° | 64.7° |
| C8 | C3A | C2A | C4A | 177.9° | 179.7° |
| C8 | C3A | C4A | C5A | 0.8° | 0.3° |
| C8 | C3A | C2A | C9 | 152.0° | 115.3° |
| C8 | C3A | C4A | H2A | 179.1° | 179.8° |
| C3A | C8 | C7 | H14 | 179.5° | 180.0° |
| C6A | C5A | C4A | C3A | 0.3° | 0.0° |
| C6A | C5A | C4A | H3A | 180.0° | 179.9° |
| C5A | C6A | O2A | H1A | 0.0° | 90.0° |
| C6A | C5A | C4A | H2A | 179.7° | 179.9° |
| C5A | C6A | C7 | H14 | 179.9° | 179.7° |
| C21 | C1A | C2A | C3A | 177.7° | 167.2° |
| C21 | C1A | C2A | C9 | 0.3° | 12.8° |
| C1A | C21 | C10 | C11 | 180.0° | 178.5° |
| C1A | C21 | C10 | O3A | 0.6° | 1.1° |
| C2A | C1A | C21 | C10 | 0.4° | 12.5° |
| C1A | C2A | C3A | C9 | 177.4° | 179.9° |
| C1A | C2A | C3A | C4A | 147.3° | 115.0° |
| C1A | C2A | C9 | O3A | 0.8° | 0.9° |
| C1A | C2A | C9 | H16 | 179.1° | 179.1° |
| C19 | C12 | O4A | C1 | 4.1° | 0.0° |
| C19 | C12 | O4A | C11 | 178.2° | 180.0° |
| C19 | C12 | C11 | C10 | 0.5° | 0.1° |
| C19 | C12 | C11 | H5A | 179.5° | 179.9° |
| C6 | C5 | O5 | C4 | 122.8° | 120.0° |
| C6 | C5 | O5 | H5 | 118.7° | 120.0° |
| C6 | C5 | C4 | H5 | 121.7° | 120.1° |
| C6 | C5 | C4 | O4 | 52.2° | 62.5° |
| C6 | C5 | O5 | C1 | 174.4° | 178.9° |
| C6 | C5 | C4 | C3 | 173.6° | 177.6° |
| C5 | C6 | H61 | H62 | 119.2° | 120.0° |
| C6 | C5 | C4 | H4 | 69.1° | 57.6° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C21 | C10 | C11 | C12 | 0.6° | 0.9° |
| C21 | C10 | C11 | O3A | 179.5° | 179.6° |
| C21 | C10 | O3A | C9 | 0.1° | 15.8° |
| C21 | C10 | C11 | H5A | 179.4° | 179.3° |
| C2A | C3A | C4A | C5A | 178.8° | 180.0° |
| C3A | C2A | C9 | O3A | 178.3° | 179.1° |
| C2A | C3A | C4A | H2A | 1.1° | 0.1° |
| C2A | C3A | C8 | H15 | 1.1° | 0.3° |
| C3A | C2A | C9 | H16 | 1.6° | 0.8° |
| C3A | C4A | C5A | H2A | 180.0° | 179.9° |
| C4A | C3A | C2A | C9 | 30.1° | 65.0° |
| C3A | C4A | C5A | H3A | 179.7° | 179.9° |
| C4A | C3A | C8 | H15 | 179.1° | 180.0° |
| O5 | C5 | C4 | H5 | 119.0° | 120.0° |
| O5 | C5 | C4 | O4 | 171.6° | 177.6° |
| C5 | O5 | C1 | O4A | 174.7° | 179.0° |
| C5 | O5 | C1 | C2 | 56.1° | 61.0° |
| O5 | C5 | C4 | C3 | 67.0° | 57.6° |
| C5 | O5 | C1 | H1 | 64.7° | 58.9° |
| O5 | C5 | C6 | H61 | 51.1° | 175.1° |
| O5 | C5 | C6 | H62 | 170.5° | 55.0° |
| O5 | C5 | C4 | H4 | 50.3° | 62.4° |
| C5 | C4 | O4 | C3 | 116.3° | 119.7° |
| C5 | C4 | O4 | H4 | 120.6° | 120.1° |
| C4 | C5 | O5 | C1 | 62.8° | 61.1° |
| C5 | C4 | C3 | H4 | 117.3° | 120.0° |
| C5 | C4 | C3 | O3 | 168.1° | 176.9° |
| C5 | C4 | C3 | C2 | 67.5° | 57.0° |
| C4 | C5 | C6 | H61 | 68.0° | 55.1° |
| C4 | C5 | C6 | H62 | 51.5° | 64.9° |
| C5 | C4 | C3 | H3 | 48.1° | 62.8° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
| C2A | C9 | O3A | C10 | 0.7° | 15.9° |
| C2A | C9 | O3A | H16 | 180.0° | 180.0° |
| O4 | C4 | C3 | H4 | 123.8° | 120.1° |
| O4 | C4 | C3 | O3 | 49.3° | 63.2° |
| O4 | C4 | C3 | C2 | 173.7° | 176.9° |
| O4 | C4 | C5 | H5 | 69.4° | 57.6° |
| O4 | C4 | C3 | H3 | 70.7° | 57.1° |
| O5 | C1 | O4A | C2 | 121.4° | 120.0° |
| O5 | C1 | O4A | H1 | 120.5° | 120.0° |
| O5 | C1 | C2 | H1 | 121.6° | 119.9° |
| O5 | C1 | C2 | C3 | 53.7° | 57.5° |
| O5 | C1 | O4A | C12 | 71.3° | 65.0° |
| O5 | C1 | C2 | O2 | 176.4° | 177.4° |
| C1 | O5 | C5 | H5 | 55.7° | 58.8° |
| O5 | C1 | C2 | H2 | 63.7° | 62.5° |
| O4A | C1 | C2 | H1 | 119.1° | 120.1° |
| O4A | C1 | C2 | C3 | 172.9° | 177.5° |
| C1 | O4A | C12 | C11 | 174.0° | 180.0° |
| O4A | C1 | C2 | O2 | 64.4° | 62.5° |
| O4A | C1 | C2 | H2 | 55.6° | 57.6° |
| C1 | C2 | C3 | C4 | 60.2° | 56.9° |
| C1 | C2 | C3 | O3 | 175.1° | 176.8° |
| C1 | C2 | C3 | O2 | 120.7° | 120.0° |
| C1 | C2 | C3 | H2 | 117.3° | 120.0° |
| C2 | C1 | O4A | C12 | 167.3° | 175.0° |
| C1 | C2 | O2 | H2 | 119.0° | 120.1° |
| C1 | C2 | C3 | H3 | 55.5° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.1° |
| C4 | C3 | O3 | C2 | 121.7° | 119.5° |
| C4 | C3 | O3 | H3 | 119.3° | 120.2° |
| C4 | C3 | C2 | H3 | 115.6° | 119.8° |
| C4 | C3 | C2 | O2 | 179.1° | 176.9° |
| C3 | C4 | C5 | H5 | 52.0° | 62.3° |
| C4 | C3 | C2 | H2 | 57.2° | 63.1° |
| C3 | C4 | O4 | HO4 | 63.8° | 60.0° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| O3 | C3 | C2 | H3 | 119.7° | 120.3° |
| O3 | C3 | C2 | O2 | 54.4° | 63.2° |
| O3 | C3 | C4 | H4 | 74.6° | 56.9° |
| O3 | C3 | C2 | H2 | 67.5° | 56.8° |
| C3 | C2 | O2 | H2 | 121.2° | 120.1° |
| C3 | C2 | C1 | H1 | 68.0° | 62.4° |
| C2 | C3 | C4 | H4 | 49.9° | 63.0° |
| C2 | C3 | O3 | HO3 | 58.3° | 60.5° |
| C3 | C2 | O2 | HO2 | 60.2° | 179.9° |
| O4A | C12 | C11 | C10 | 178.8° | 179.9° |
| O4A | C12 | C11 | H5A | 1.2° | 0.1° |
| C12 | O4A | C1 | H1 | 49.2° | 55.0° |
| O4A | C12 | C19 | H13 | 1.5° | 0.2° |
| C12 | C11 | C10 | H5A | 180.0° | 179.8° |
| C12 | C11 | C10 | O3A | 179.9° | 179.5° |
| C11 | C12 | C19 | H13 | 179.6° | 179.8° |
| C11 | C10 | O3A | C9 | 179.6° | 163.9° |
| O3A | C10 | C11 | H5A | 0.1° | 0.3° |
| C10 | O3A | C9 | H16 | 179.3° | 164.1° |
| O2 | C2 | C1 | H1 | 54.8° | 57.6° |
| O2 | C2 | C3 | H3 | 65.2° | 57.1° |
| H2A | C4A | C5A | H3A | 0.3° | 0.0° |
| H1 | C1 | C2 | H2 | 174.7° | 177.6° |
| H5 | C5 | C6 | H61 | 170.3° | 64.9° |
| H5 | C5 | C6 | H62 | 70.2° | 175.0° |
| H5 | C5 | C4 | H4 | 169.3° | 177.7° |
| H61 | C6 | O6 | HO6 | 59.8° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.7° | 60.0° |
| H4 | C4 | C3 | H3 | 165.4° | 177.2° |
| H4 | C4 | O4 | HO4 | 59.4° | 60.2° |
| H3 | C3 | C2 | H2 | 172.8° | 177.2° |
| H3 | C3 | O3 | HO3 | 60.6° | 59.8° |
| H2 | C2 | O2 | HO2 | 60.9° | 60.0° |
| H14 | C7 | C8 | H15 | 0.5° | 0.6° |
