A1ETR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C23 | sing | 1.43Å | 1.42Å | |
| O29 | C22 | sing | 1.43Å | 1.47Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C22 | C21 | sing | 1.53Å | 1.50Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| O30 | C21 | sing | 1.43Å | 1.43Å | |
| C24 | C26 | sing | 1.53Å | 1.47Å | |
| C24 | O25 | sing | 1.43Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C26 | O27 | sing | 1.43Å | 1.42Å | |
| C20 | O25 | sing | 1.43Å | 1.49Å | |
| C20 | O19 | sing | 1.43Å | 1.35Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.46Å | Aromatic |
| O19 | C16 | sing | 1.36Å | 1.43Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| O03 | C02 | sing | 1.43Å | 1.48Å | |
| O03 | C04 | sing | 1.35Å | 1.51Å | |
| C13 | C02 | sing | 1.51Å | 1.55Å | |
| C13 | C18 | doub | 1.38Å | 1.33Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.44Å | Aromatic |
| C02 | C01 | sing | 1.54Å | 1.48Å | |
| C11 | C04 | doub | 1.38Å | 1.47Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.34Å | Aromatic |
| O12 | C10 | sing | 1.36Å | 1.46Å | |
| C10 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.52Å | 1.38Å | |
| C05 | C06 | sing | 1.47Å | 1.50Å | |
| C05 | C08 | doub | 1.40Å | 1.45Å | Aromatic |
| C06 | O07 | doub | 1.21Å | 1.18Å | |
| C09 | C08 | sing | 1.37Å | 1.44Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C02 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| O12 | H18 | sing | 0.97Å | 0.95Å | |
| O27 | H19 | sing | 0.97Å | 0.95Å | |
| O28 | H20 | sing | 0.97Å | 0.95Å | |
| O29 | H21 | sing | 0.97Å | 0.95Å | |
| O30 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C23 | C22 | 109.4° | 109.5° |
| O28 | C23 | C24 | 109.0° | 109.5° |
| O28 | C23 | H17 | 110.1° | 109.6° |
| C23 | O28 | H20 | 109.5° | 114.0° |
| O29 | C22 | C23 | 108.8° | 109.5° |
| O29 | C22 | C21 | 108.8° | 109.6° |
| O29 | C22 | H5 | 109.4° | 109.6° |
| C22 | O29 | H21 | 109.5° | 114.0° |
| C23 | C22 | C21 | 111.8° | 109.0° |
| C22 | C23 | C24 | 110.3° | 109.2° |
| C23 | C22 | H5 | 109.0° | 109.6° |
| C22 | C23 | H17 | 109.0° | 109.5° |
| C22 | C21 | O30 | 107.6° | 109.6° |
| C22 | C21 | C20 | 113.5° | 109.2° |
| C22 | C21 | H4 | 108.8° | 109.5° |
| C21 | C22 | H5 | 109.0° | 109.6° |
| C23 | C24 | C26 | 109.1° | 109.5° |
| C23 | C24 | O25 | 111.7° | 109.4° |
| C23 | C24 | H6 | 108.9° | 109.5° |
| C24 | C23 | H17 | 108.9° | 109.5° |
| O30 | C21 | C20 | 108.8° | 109.5° |
| O30 | C21 | H4 | 109.6° | 109.5° |
| C21 | O30 | H22 | 109.5° | 114.0° |
| C26 | C24 | O25 | 109.0° | 109.5° |
| C24 | C26 | O27 | 108.9° | 109.5° |
| C26 | C24 | H6 | 109.4° | 109.5° |
| C24 | C26 | H7 | 109.6° | 109.4° |
| C24 | C26 | H8 | 109.6° | 109.4° |
| C24 | O25 | C20 | 115.2° | 114.1° |
| O25 | C24 | H6 | 108.8° | 109.5° |
| C21 | C20 | O25 | 113.5° | 109.4° |
| C21 | C20 | O19 | 108.5° | 109.5° |
| C21 | C20 | H3 | 108.7° | 109.5° |
| C20 | C21 | H4 | 108.4° | 109.5° |
| O27 | C26 | H7 | 109.6° | 109.5° |
| O27 | C26 | H8 | 109.6° | 109.5° |
| C26 | O27 | H19 | 109.5° | 114.0° |
| O25 | C20 | O19 | 105.9° | 109.5° |
| O25 | C20 | H3 | 109.1° | 109.5° |
| C20 | O19 | C16 | 112.7° | 117.0° |
| O19 | C20 | H3 | 111.2° | 109.5° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C14 | C15 | H1 | 120.1° | 120.0° |
| C15 | C14 | H10 | 119.9° | 120.0° |
| C15 | C16 | O19 | 121.4° | 120.1° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C16 | C15 | H1 | 120.0° | 120.0° |
| C14 | C13 | C02 | 120.7° | 119.9° |
| C14 | C13 | C18 | 119.9° | 120.1° |
| C13 | C14 | H10 | 119.9° | 120.0° |
| O19 | C16 | C17 | 118.6° | 120.0° |
| C16 | C17 | C18 | 120.2° | 119.9° |
| C16 | C17 | H2 | 119.9° | 120.0° |
| C02 | O03 | C04 | 117.4° | 118.7° |
| O03 | C02 | C13 | 108.6° | 109.5° |
| O03 | C02 | C01 | 117.1° | 109.4° |
| O03 | C02 | H14 | 108.4° | 109.5° |
| O03 | C04 | C11 | 119.3° | 120.0° |
| O03 | C04 | C05 | 120.8° | 120.8° |
| C02 | C13 | C18 | 119.4° | 120.0° |
| C13 | C02 | C01 | 106.5° | 109.5° |
| C13 | C02 | H14 | 107.6° | 109.5° |
| C13 | C18 | C17 | 119.9° | 120.1° |
| C13 | C18 | H11 | 120.1° | 119.9° |
| C18 | C17 | H2 | 119.9° | 120.1° |
| C17 | C18 | H11 | 120.1° | 120.0° |
| C02 | C01 | C06 | 115.0° | 107.2° |
| C02 | C01 | H12 | 108.1° | 109.9° |
| C02 | C01 | H13 | 108.1° | 110.0° |
| C01 | C02 | H14 | 108.4° | 109.5° |
| C04 | C11 | C10 | 120.4° | 119.9° |
| C11 | C04 | C05 | 119.9° | 119.2° |
| C04 | C11 | H9 | 119.8° | 120.1° |
| C11 | C10 | O12 | 119.8° | 119.7° |
| C11 | C10 | C09 | 120.0° | 120.6° |
| C10 | C11 | H9 | 119.8° | 120.1° |
| C04 | C05 | C06 | 118.9° | 119.0° |
| C04 | C05 | C08 | 120.1° | 120.3° |
| O12 | C10 | C09 | 120.2° | 119.8° |
| C10 | O12 | H18 | 109.5° | 114.0° |
| C10 | C09 | C08 | 120.0° | 120.3° |
| C10 | C09 | H16 | 120.0° | 119.9° |
| C01 | C06 | C05 | 118.5° | 116.6° |
| C01 | C06 | O07 | 120.8° | 121.7° |
| C06 | C01 | H12 | 108.1° | 109.9° |
| C06 | C01 | H13 | 108.1° | 109.9° |
| C06 | C05 | C08 | 121.0° | 120.7° |
| C05 | C06 | O07 | 120.7° | 121.8° |
| C05 | C08 | C09 | 119.6° | 119.8° |
| C05 | C08 | H15 | 120.2° | 120.1° |
| C09 | C08 | H15 | 120.2° | 120.1° |
| C08 | C09 | H16 | 120.0° | 119.9° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H12 | C01 | H13 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C23 | C22 | O29 | 60.9° | 63.2° |
| O28 | C23 | C22 | C24 | 120.0° | 119.9° |
| O28 | C23 | C22 | H17 | 120.5° | 120.2° |
| O28 | C23 | C22 | C21 | 178.9° | 176.9° |
| O28 | C23 | C24 | H17 | 120.2° | 120.2° |
| O28 | C23 | C24 | C26 | 62.9° | 62.5° |
| O28 | C23 | C24 | O25 | 176.6° | 177.5° |
| O28 | C23 | C22 | H5 | 58.3° | 57.0° |
| O28 | C23 | C24 | H6 | 56.4° | 57.5° |
| O29 | C22 | C23 | C21 | 120.2° | 119.9° |
| O29 | C22 | C23 | H5 | 119.2° | 120.2° |
| O29 | C22 | C21 | H5 | 119.2° | 120.3° |
| O29 | C22 | C23 | C24 | 179.1° | 176.9° |
| O29 | C22 | C21 | O30 | 66.7° | 63.2° |
| O29 | C22 | C21 | C20 | 172.8° | 176.8° |
| O29 | C22 | C21 | H4 | 52.0° | 56.9° |
| O29 | C22 | C23 | H17 | 59.5° | 56.9° |
| C23 | C22 | C21 | H5 | 120.5° | 119.9° |
| C22 | C23 | C24 | H17 | 119.6° | 119.9° |
| C23 | C22 | C21 | O30 | 173.1° | 176.9° |
| C22 | C23 | C24 | C26 | 176.9° | 177.6° |
| C22 | C23 | C24 | O25 | 56.4° | 57.6° |
| C23 | C22 | C21 | C20 | 52.6° | 57.0° |
| C23 | C22 | C21 | H4 | 68.2° | 62.9° |
| C22 | C23 | C24 | H6 | 63.8° | 62.4° |
| C22 | C23 | O28 | H20 | 180.0° | 60.1° |
| C23 | C22 | O29 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 58.9° | 57.0° |
| C22 | C21 | O30 | C20 | 123.4° | 119.7° |
| C22 | C21 | O30 | H4 | 118.2° | 120.2° |
| C22 | C21 | C20 | H4 | 121.0° | 119.9° |
| C22 | C21 | C20 | O25 | 43.8° | 57.6° |
| C22 | C21 | C20 | O19 | 161.1° | 177.6° |
| C22 | C21 | C20 | H3 | 77.9° | 62.4° |
| C21 | C22 | C23 | H17 | 60.7° | 62.9° |
| C21 | C22 | O29 | H21 | 57.9° | 60.4° |
| C22 | C21 | O30 | H22 | 180.0° | 179.7° |
| C23 | C24 | C26 | O25 | 122.2° | 119.9° |
| C23 | C24 | C26 | H6 | 119.0° | 120.0° |
| C23 | C24 | O25 | H6 | 120.2° | 120.0° |
| C23 | C24 | C26 | O27 | 28.4° | 175.0° |
| C23 | C24 | O25 | C20 | 49.1° | 61.2° |
| C24 | C23 | C22 | H5 | 61.7° | 62.9° |
| C23 | C24 | C26 | H7 | 148.3° | 55.0° |
| C23 | C24 | C26 | H8 | 91.5° | 65.0° |
| C24 | C23 | O28 | H20 | 59.2° | 179.7° |
| O30 | C21 | C20 | H4 | 119.2° | 120.1° |
| O30 | C21 | C20 | O25 | 163.6° | 177.6° |
| O30 | C21 | C20 | O19 | 79.0° | 62.4° |
| O30 | C21 | C20 | H3 | 42.0° | 57.6° |
| O30 | C21 | C22 | H5 | 52.6° | 57.0° |
| C26 | C24 | O25 | H6 | 119.2° | 120.0° |
| C24 | C26 | O27 | H7 | 119.9° | 120.0° |
| C24 | C26 | O27 | H8 | 119.9° | 119.9° |
| C26 | C24 | O25 | C20 | 169.6° | 178.8° |
| C24 | C26 | H7 | H8 | 120.2° | 119.9° |
| C26 | C24 | C23 | H17 | 57.3° | 57.7° |
| C24 | C26 | O27 | H19 | 180.0° | 180.0° |
| C24 | O25 | C20 | C21 | 42.2° | 61.1° |
| O25 | C24 | C26 | O27 | 93.8° | 65.0° |
| C24 | O25 | C20 | O19 | 161.1° | 178.9° |
| C24 | O25 | C20 | H3 | 79.2° | 58.8° |
| O25 | C24 | C26 | H7 | 26.1° | 174.9° |
| O25 | C24 | C26 | H8 | 146.3° | 54.9° |
| O25 | C24 | C23 | H17 | 63.2° | 62.3° |
| C21 | C20 | O25 | O19 | 118.8° | 120.0° |
| C21 | C20 | O25 | H3 | 121.4° | 120.0° |
| C21 | C20 | O19 | H3 | 119.5° | 120.0° |
| C21 | C20 | O19 | C16 | 87.8° | 175.0° |
| C20 | C21 | C22 | H5 | 67.9° | 62.9° |
| C20 | C21 | O30 | H22 | 56.6° | 60.0° |
| O27 | C26 | C24 | H6 | 147.4° | 55.0° |
| O27 | C26 | H7 | H8 | 120.3° | 120.0° |
| O25 | C20 | O19 | H3 | 118.4° | 120.0° |
| O25 | C20 | O19 | C16 | 150.1° | 65.1° |
| O25 | C20 | C21 | H4 | 77.2° | 62.3° |
| C20 | O25 | C24 | H6 | 71.2° | 58.8° |
| C20 | O19 | C16 | C15 | 37.3° | 180.0° |
| C20 | O19 | C16 | C17 | 142.9° | 0.0° |
| O19 | C20 | C21 | H4 | 40.1° | 57.7° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | O19 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C13 | C02 | 179.7° | 180.0° |
| C15 | C14 | C13 | C18 | 0.4° | 0.2° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C16 | O19 | C17 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C15 | C16 | C17 | H2 | 179.8° | 180.0° |
| C16 | C15 | C14 | H10 | 179.9° | 180.0° |
| C14 | C13 | C02 | O03 | 8.9° | 34.7° |
| C14 | C13 | C02 | C18 | 179.3° | 179.8° |
| C14 | C13 | C18 | C17 | 0.4° | 0.5° |
| C14 | C13 | C02 | C01 | 135.7° | 85.2° |
| C13 | C14 | C15 | H1 | 179.9° | 180.0° |
| C14 | C13 | C18 | H11 | 179.7° | 179.8° |
| C14 | C13 | C02 | H14 | 108.3° | 154.7° |
| O19 | C16 | C17 | C18 | 180.0° | 179.7° |
| O19 | C16 | C15 | H1 | 0.1° | 0.0° |
| O19 | C16 | C17 | H2 | 0.0° | 0.0° |
| C16 | O19 | C20 | H3 | 31.7° | 54.9° |
| C16 | C17 | C18 | C13 | 0.1° | 0.6° |
| C16 | C17 | C18 | H2 | 180.0° | 179.7° |
| C17 | C16 | C15 | H1 | 179.9° | 179.9° |
| C16 | C17 | C18 | H11 | 179.9° | 179.7° |
| O03 | C02 | C13 | C01 | 126.9° | 119.9° |
| O03 | C02 | C13 | H14 | 117.1° | 120.0° |
| O03 | C02 | C13 | C18 | 170.5° | 145.1° |
| O03 | C02 | C01 | H14 | 122.9° | 119.9° |
| C02 | O03 | C04 | C11 | 173.6° | 157.8° |
| C02 | O03 | C04 | C05 | 7.4° | 22.4° |
| O03 | C02 | C01 | C06 | 34.4° | 58.7° |
| O03 | C02 | C01 | H12 | 155.2° | 178.2° |
| O03 | C02 | C01 | H13 | 86.4° | 60.8° |
| C04 | O03 | C02 | C13 | 110.4° | 172.6° |
| C04 | O03 | C02 | C01 | 10.1° | 52.5° |
| O03 | C04 | C11 | C05 | 179.0° | 179.7° |
| O03 | C04 | C11 | C10 | 179.7° | 179.5° |
| O03 | C04 | C05 | C06 | 1.0° | 0.7° |
| O03 | C04 | C05 | C08 | 179.8° | 179.4° |
| O03 | C04 | C11 | H9 | 0.3° | 0.5° |
| C04 | O03 | C02 | H14 | 133.0° | 67.4° |
| C02 | C13 | C18 | C17 | 179.7° | 179.7° |
| C13 | C02 | C01 | H14 | 115.5° | 120.0° |
| C13 | C02 | C01 | C06 | 87.2° | 178.7° |
| C02 | C13 | C14 | H10 | 0.3° | 0.1° |
| C02 | C13 | C18 | H11 | 0.3° | 0.0° |
| C13 | C02 | C01 | H12 | 33.6° | 61.8° |
| C13 | C02 | C01 | H13 | 152.0° | 59.3° |
| C13 | C18 | C17 | H11 | 180.0° | 179.7° |
| C18 | C13 | C02 | C01 | 43.6° | 95.0° |
| C13 | C18 | C17 | H2 | 179.9° | 179.8° |
| C18 | C13 | C14 | H10 | 179.6° | 179.7° |
| C18 | C13 | C02 | H14 | 72.4° | 25.1° |
| C02 | C01 | C06 | H12 | 120.8° | 119.5° |
| C02 | C01 | C06 | H13 | 120.8° | 119.5° |
| C02 | C01 | C06 | C05 | 41.9° | 40.1° |
| C02 | C01 | C06 | O07 | 137.6° | 139.9° |
| C02 | C01 | H12 | H13 | 117.5° | 121.1° |
| C04 | C11 | C10 | H9 | 180.0° | 180.0° |
| C04 | C11 | C10 | O12 | 179.8° | 179.7° |
| C04 | C11 | C10 | C09 | 0.3° | 0.0° |
| C11 | C04 | C05 | C06 | 179.9° | 179.5° |
| C11 | C04 | C05 | C08 | 0.8° | 0.3° |
| C10 | C11 | C04 | C05 | 0.7° | 0.3° |
| C11 | C10 | O12 | C09 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.0° | 0.2° |
| C11 | C10 | C09 | H16 | 180.0° | 179.9° |
| C11 | C10 | O12 | H18 | 180.0° | 90.4° |
| C04 | C05 | C06 | C01 | 24.7° | 12.1° |
| C04 | C05 | C06 | C08 | 179.1° | 179.9° |
| C04 | C05 | C06 | O07 | 154.8° | 167.9° |
| C04 | C05 | C08 | C09 | 0.6° | 0.2° |
| C05 | C04 | C11 | H9 | 179.3° | 179.7° |
| C04 | C05 | C08 | H15 | 179.4° | 179.8° |
| O12 | C10 | C09 | C08 | 180.0° | 179.9° |
| O12 | C10 | C11 | H9 | 0.2° | 0.3° |
| O12 | C10 | C09 | H16 | 0.0° | 0.2° |
| C10 | C09 | C08 | C05 | 0.2° | 0.1° |
| C10 | C09 | C08 | H16 | 180.0° | 179.9° |
| C09 | C10 | C11 | H9 | 179.7° | 180.0° |
| C10 | C09 | C08 | H15 | 179.9° | 179.9° |
| C09 | C10 | O12 | H18 | 0.1° | 90.0° |
| C01 | C06 | C05 | O07 | 179.6° | 180.0° |
| C01 | C06 | C05 | C08 | 154.4° | 168.0° |
| C06 | C01 | H12 | H13 | 117.5° | 121.1° |
| C06 | C01 | C02 | H14 | 157.3° | 61.2° |
| C06 | C05 | C08 | C09 | 179.7° | 179.7° |
| C05 | C06 | C01 | H12 | 162.8° | 159.6° |
| C05 | C06 | C01 | H13 | 78.9° | 79.4° |
| C06 | C05 | C08 | H15 | 0.4° | 0.3° |
| C08 | C05 | C06 | O07 | 26.1° | 12.0° |
| C05 | C08 | C09 | H15 | 180.0° | 179.9° |
| C05 | C08 | C09 | H16 | 179.8° | 180.0° |
| O07 | C06 | C01 | H12 | 16.8° | 20.4° |
| O07 | C06 | C01 | H13 | 101.6° | 100.6° |
| H1 | C15 | C14 | H10 | 0.1° | 0.1° |
| H2 | C17 | C18 | H11 | 0.1° | 0.1° |
| H3 | C20 | C21 | H4 | 161.1° | 177.7° |
| H4 | C21 | C22 | H5 | 171.3° | 177.2° |
| H4 | C21 | O30 | H22 | 61.8° | 60.1° |
| H5 | C22 | C23 | H17 | 178.8° | 177.2° |
| H5 | C22 | O29 | H21 | 61.1° | 59.8° |
| H6 | C24 | C26 | H7 | 92.7° | 65.1° |
| H6 | C24 | C26 | H8 | 27.5° | 175.0° |
| H6 | C24 | C23 | H17 | 176.6° | 177.7° |
| H7 | C26 | O27 | H19 | 60.1° | 60.0° |
| H8 | C26 | O27 | H19 | 60.1° | 60.1° |
| H12 | C01 | C02 | H14 | 81.8° | 58.2° |
| H13 | C01 | C02 | H14 | 36.5° | 179.3° |
| H15 | C08 | C09 | H16 | 0.1° | 0.0° |
| H17 | C23 | O28 | H20 | 60.2° | 60.1° |






