A1E80
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C19 | sing | 1.36Å | 1.40Å | |
| O01 | C25 | sing | 1.43Å | 1.41Å | |
| O02 | C20 | sing | 1.36Å | 1.40Å | |
| O02 | C26 | sing | 1.43Å | 1.41Å | |
| O03 | C21 | sing | 1.36Å | 1.41Å | |
| O03 | C27 | sing | 1.43Å | 1.40Å | |
| O04 | C22 | sing | 1.36Å | 1.41Å | |
| O04 | C28 | sing | 1.43Å | 1.41Å | |
| O05 | C23 | sing | 1.36Å | 1.40Å | |
| O06 | C24 | sing | 1.36Å | 1.41Å | |
| C07 | C08 | sing | 1.53Å | 1.59Å | |
| C07 | C09 | sing | 1.53Å | 1.54Å | |
| C07 | C13 | sing | 1.53Å | 1.53Å | |
| C08 | C10 | sing | 1.53Å | 1.56Å | |
| C08 | C14 | sing | 1.53Å | 1.54Å | |
| C09 | C11 | sing | 1.52Å | 1.53Å | |
| C10 | C12 | sing | 1.52Å | 1.54Å | |
| C11 | C15 | doub | 1.39Å | 1.52Å | Aromatic |
| C11 | C17 | sing | 1.38Å | 1.55Å | Aromatic |
| C12 | C16 | doub | 1.39Å | 1.52Å | Aromatic |
| C12 | C18 | sing | 1.38Å | 1.57Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.59Å | |
| C15 | C19 | sing | 1.40Å | 1.56Å | Aromatic |
| C16 | C20 | sing | 1.40Å | 1.57Å | Aromatic |
| C17 | C23 | doub | 1.39Å | 1.53Å | Aromatic |
| C18 | C24 | doub | 1.39Å | 1.54Å | Aromatic |
| C19 | C21 | doub | 1.39Å | 1.55Å | Aromatic |
| C20 | C22 | doub | 1.39Å | 1.56Å | Aromatic |
| C21 | C23 | sing | 1.39Å | 1.54Å | Aromatic |
| C22 | C24 | sing | 1.39Å | 1.55Å | Aromatic |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| O05 | H051 | sing | 0.97Å | 0.95Å | |
| O06 | H061 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O01 | C25 | 111.6° | 117.0° |
| O01 | C19 | C15 | 119.7° | 120.1° |
| O01 | C19 | C21 | 118.7° | 120.0° |
| O01 | C25 | H251 | 109.5° | 109.5° |
| O01 | C25 | H252 | 109.5° | 109.5° |
| O01 | C25 | H253 | 109.5° | 109.5° |
| C20 | O02 | C26 | 112.1° | 117.0° |
| O02 | C20 | C16 | 120.4° | 120.1° |
| O02 | C20 | C22 | 117.5° | 120.1° |
| O02 | C26 | H261 | 109.5° | 109.5° |
| O02 | C26 | H262 | 109.5° | 109.5° |
| O02 | C26 | H263 | 109.5° | 109.4° |
| C21 | O03 | C27 | 118.4° | 117.0° |
| O03 | C21 | C19 | 121.0° | 119.9° |
| O03 | C21 | C23 | 118.9° | 119.9° |
| O03 | C27 | H271 | 109.5° | 109.5° |
| O03 | C27 | H272 | 109.5° | 109.5° |
| O03 | C27 | H273 | 109.5° | 109.5° |
| C22 | O04 | C28 | 115.6° | 117.0° |
| O04 | C22 | C20 | 120.3° | 119.8° |
| O04 | C22 | C24 | 119.8° | 119.9° |
| O04 | C28 | H281 | 109.5° | 109.5° |
| O04 | C28 | H282 | 109.5° | 109.4° |
| O04 | C28 | H283 | 109.5° | 109.5° |
| O05 | C23 | C17 | 120.3° | 120.1° |
| O05 | C23 | C21 | 120.3° | 120.0° |
| C23 | O05 | H051 | 109.5° | 114.0° |
| O06 | C24 | C18 | 119.7° | 120.0° |
| O06 | C24 | C22 | 122.1° | 120.0° |
| C24 | O06 | H061 | 109.5° | 114.0° |
| C08 | C07 | C09 | 122.0° | 110.8° |
| C08 | C07 | C13 | 109.1° | 109.2° |
| C07 | C08 | C10 | 122.4° | 110.8° |
| C07 | C08 | C14 | 110.5° | 109.2° |
| C08 | C07 | H071 | 106.7° | 109.2° |
| C07 | C08 | H081 | 105.1° | 109.2° |
| C09 | C07 | C13 | 103.7° | 109.2° |
| C07 | C09 | C11 | 110.5° | 109.8° |
| C09 | C07 | H071 | 107.2° | 109.2° |
| C07 | C09 | H091 | 109.2° | 109.4° |
| C07 | C09 | H092 | 109.2° | 109.4° |
| C13 | C07 | H071 | 107.4° | 109.2° |
| C07 | C13 | H131 | 109.5° | 109.4° |
| C07 | C13 | H132 | 109.5° | 109.5° |
| C07 | C13 | H133 | 109.5° | 109.5° |
| C10 | C08 | C14 | 106.6° | 109.3° |
| C08 | C10 | C12 | 113.1° | 109.8° |
| C10 | C08 | H081 | 105.4° | 109.2° |
| C08 | C10 | H101 | 108.6° | 109.5° |
| C08 | C10 | H102 | 108.6° | 109.4° |
| C14 | C08 | H081 | 105.6° | 109.2° |
| C08 | C14 | H141 | 109.5° | 109.4° |
| C08 | C14 | H142 | 109.5° | 109.5° |
| C08 | C14 | H143 | 109.5° | 109.5° |
| C09 | C11 | C15 | 117.1° | 118.3° |
| C09 | C11 | C17 | 120.1° | 120.6° |
| C11 | C09 | H091 | 109.2° | 109.5° |
| C11 | C09 | H092 | 109.2° | 109.5° |
| C10 | C12 | C16 | 116.5° | 118.2° |
| C10 | C12 | C18 | 121.4° | 120.7° |
| C12 | C10 | H101 | 108.6° | 109.4° |
| C12 | C10 | H102 | 108.6° | 109.3° |
| C15 | C11 | C17 | 122.8° | 121.1° |
| C11 | C15 | C16 | 119.0° | 121.0° |
| C11 | C15 | C19 | 116.5° | 119.1° |
| C11 | C17 | C23 | 119.6° | 119.8° |
| C11 | C17 | H171 | 120.2° | 120.1° |
| C16 | C12 | C18 | 122.1° | 121.1° |
| C12 | C16 | C15 | 117.4° | 121.1° |
| C12 | C16 | C20 | 116.5° | 119.1° |
| C12 | C18 | C24 | 121.1° | 119.8° |
| C12 | C18 | H181 | 119.5° | 120.0° |
| C16 | C15 | C19 | 124.4° | 119.9° |
| C15 | C16 | C20 | 126.1° | 119.8° |
| C15 | C19 | C21 | 121.5° | 119.8° |
| C16 | C20 | C22 | 122.2° | 119.8° |
| C17 | C23 | C21 | 119.4° | 119.9° |
| C23 | C17 | H171 | 120.2° | 120.0° |
| C18 | C24 | C22 | 118.2° | 119.9° |
| C24 | C18 | H181 | 119.5° | 120.1° |
| C19 | C21 | C23 | 120.1° | 120.2° |
| C20 | C22 | C24 | 119.9° | 120.3° |
| H091 | C09 | H092 | 109.4° | 109.3° |
| H101 | C10 | H102 | 109.4° | 109.3° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.4° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.4° | 109.4° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.4° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.4° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C19 | C21 | O03 | 2.3° | 0.1° |
| O01 | C19 | C15 | C11 | 178.6° | 178.5° |
| O01 | C19 | C15 | C16 | 0.8° | 2.6° |
| O01 | C19 | C15 | C21 | 179.2° | 180.0° |
| O01 | C19 | C21 | C23 | 179.4° | 179.9° |
| C19 | O01 | C25 | H251 | 180.0° | 56.2° |
| C19 | O01 | C25 | H252 | 60.0° | 63.9° |
| C19 | O01 | C25 | H253 | 60.0° | 176.1° |
| C25 | O01 | C19 | C15 | 93.7° | 94.1° |
| C25 | O01 | C19 | C21 | 85.5° | 85.9° |
| O01 | C25 | H251 | H252 | 120.0° | 120.1° |
| O01 | C25 | H251 | H253 | 120.0° | 120.0° |
| O01 | C25 | H252 | H253 | 120.0° | 120.1° |
| O02 | C20 | C22 | O04 | 0.5° | 0.1° |
| O02 | C20 | C16 | C12 | 179.1° | 178.5° |
| O02 | C20 | C16 | C15 | 0.2° | 2.4° |
| O02 | C20 | C16 | C22 | 179.4° | 180.0° |
| O02 | C20 | C22 | C24 | 179.3° | 179.9° |
| C20 | O02 | C26 | H261 | 180.0° | 175.8° |
| C20 | O02 | C26 | H262 | 60.0° | 55.8° |
| C20 | O02 | C26 | H263 | 60.0° | 64.1° |
| C26 | O02 | C20 | C16 | 107.9° | 94.2° |
| C26 | O02 | C20 | C22 | 71.6° | 85.8° |
| O02 | C26 | H261 | H262 | 120.0° | 120.0° |
| O02 | C26 | H261 | H263 | 120.0° | 120.0° |
| O02 | C26 | H262 | H263 | 120.0° | 119.9° |
| O03 | C21 | C23 | O05 | 1.4° | 0.7° |
| O03 | C21 | C19 | C15 | 178.5° | 179.9° |
| O03 | C21 | C23 | C17 | 179.2° | 179.3° |
| O03 | C21 | C19 | C23 | 178.3° | 180.0° |
| C21 | O03 | C27 | H271 | 180.0° | 55.6° |
| C21 | O03 | C27 | H272 | 60.0° | 64.3° |
| C21 | O03 | C27 | H273 | 60.0° | 175.7° |
| C27 | O03 | C21 | C19 | 97.4° | 90.2° |
| C27 | O03 | C21 | C23 | 84.2° | 89.8° |
| O03 | C27 | H271 | H272 | 120.0° | 120.0° |
| O03 | C27 | H271 | H273 | 120.0° | 120.0° |
| O03 | C27 | H272 | H273 | 120.0° | 120.0° |
| O04 | C22 | C24 | O06 | 0.3° | 0.7° |
| O04 | C22 | C20 | C16 | 180.0° | 179.9° |
| O04 | C22 | C24 | C18 | 180.0° | 179.3° |
| O04 | C22 | C20 | C24 | 179.8° | 180.0° |
| C22 | O04 | C28 | H281 | 180.0° | 64.0° |
| C22 | O04 | C28 | H282 | 60.0° | 176.0° |
| C22 | O04 | C28 | H283 | 60.0° | 56.1° |
| C28 | O04 | C22 | C20 | 111.1° | 90.8° |
| C28 | O04 | C22 | C24 | 68.7° | 89.2° |
| O04 | C28 | H281 | H282 | 120.0° | 120.0° |
| O04 | C28 | H281 | H283 | 120.0° | 120.0° |
| O04 | C28 | H282 | H283 | 120.0° | 120.0° |
| O05 | C23 | C17 | C11 | 179.9° | 179.8° |
| O05 | C23 | C17 | C21 | 179.4° | 180.0° |
| O05 | C23 | C21 | C19 | 179.8° | 179.3° |
| O05 | C23 | C17 | H171 | 0.2° | 0.2° |
| O06 | C24 | C18 | C12 | 179.9° | 179.8° |
| O06 | C24 | C18 | C22 | 179.7° | 180.0° |
| O06 | C24 | C22 | C20 | 179.9° | 179.3° |
| O06 | C24 | C18 | H181 | 0.1° | 0.2° |
| C08 | C07 | C09 | C13 | 123.4° | 120.4° |
| C08 | C07 | C09 | H071 | 123.2° | 120.3° |
| C08 | C07 | C13 | H071 | 115.3° | 119.4° |
| C07 | C08 | C10 | C14 | 128.4° | 120.3° |
| C07 | C08 | C10 | H081 | 119.7° | 120.3° |
| C07 | C08 | C14 | H081 | 113.1° | 119.3° |
| C08 | C07 | C09 | C11 | 68.0° | 91.9° |
| C07 | C08 | C10 | C12 | 67.4° | 92.0° |
| C08 | C07 | C09 | H091 | 52.2° | 28.2° |
| C08 | C07 | C09 | H092 | 171.8° | 147.9° |
| C07 | C08 | C10 | H101 | 53.2° | 28.1° |
| C07 | C08 | C10 | H102 | 172.1° | 148.0° |
| C08 | C07 | C13 | H131 | 180.0° | 60.0° |
| C08 | C07 | C13 | H132 | 60.0° | 180.0° |
| C08 | C07 | C13 | H133 | 60.0° | 60.0° |
| C07 | C08 | C14 | H141 | 180.0° | 60.1° |
| C07 | C08 | C14 | H142 | 60.0° | 180.0° |
| C07 | C08 | C14 | H143 | 60.0° | 60.0° |
| C09 | C07 | C13 | H071 | 113.3° | 119.3° |
| C09 | C07 | C08 | C10 | 23.4° | 57.5° |
| C09 | C07 | C08 | C14 | 103.3° | 62.8° |
| C07 | C09 | C11 | H091 | 120.2° | 120.1° |
| C07 | C09 | C11 | H092 | 120.2° | 120.1° |
| C07 | C09 | C11 | C15 | 96.6° | 103.0° |
| C07 | C09 | C11 | C17 | 82.3° | 77.2° |
| C09 | C07 | C08 | H081 | 143.3° | 177.9° |
| C07 | C09 | H091 | H092 | 119.5° | 119.8° |
| C09 | C07 | C13 | H131 | 48.6° | 178.7° |
| C09 | C07 | C13 | H132 | 71.5° | 58.7° |
| C09 | C07 | C13 | H133 | 168.5° | 61.3° |
| C13 | C07 | C08 | C10 | 144.3° | 177.9° |
| C13 | C07 | C08 | C14 | 17.5° | 57.5° |
| C13 | C07 | C09 | C11 | 168.6° | 147.7° |
| C13 | C07 | C08 | H081 | 95.9° | 61.8° |
| C13 | C07 | C09 | H091 | 71.2° | 92.2° |
| C13 | C07 | C09 | H092 | 48.5° | 27.6° |
| C07 | C13 | H131 | H132 | 120.0° | 120.0° |
| C07 | C13 | H131 | H133 | 120.0° | 120.0° |
| C07 | C13 | H132 | H133 | 120.0° | 120.0° |
| C10 | C08 | C14 | H081 | 111.8° | 119.4° |
| C08 | C10 | C12 | H101 | 120.6° | 120.2° |
| C08 | C10 | C12 | H102 | 120.6° | 120.1° |
| C08 | C10 | C12 | C16 | 94.5° | 103.0° |
| C08 | C10 | C12 | C18 | 84.8° | 77.3° |
| C10 | C08 | C07 | H071 | 100.0° | 62.7° |
| C08 | C10 | H101 | H102 | 118.4° | 119.9° |
| C10 | C08 | C14 | H141 | 44.9° | 61.3° |
| C10 | C08 | C14 | H142 | 164.9° | 58.7° |
| C10 | C08 | C14 | H143 | 75.1° | 178.7° |
| C14 | C08 | C10 | C12 | 61.1° | 28.3° |
| C14 | C08 | C07 | H071 | 133.2° | 176.9° |
| C14 | C08 | C10 | H101 | 178.4° | 148.5° |
| C14 | C08 | C10 | H102 | 59.5° | 91.7° |
| C08 | C14 | H141 | H142 | 120.0° | 120.0° |
| C08 | C14 | H141 | H143 | 120.0° | 120.0° |
| C08 | C14 | H142 | H143 | 120.0° | 120.0° |
| C09 | C11 | C15 | C17 | 178.9° | 179.7° |
| C09 | C11 | C15 | C16 | 0.3° | 3.4° |
| C09 | C11 | C15 | C19 | 178.2° | 177.7° |
| C09 | C11 | C17 | C23 | 178.8° | 178.5° |
| C11 | C09 | C07 | H071 | 55.2° | 28.4° |
| C11 | C09 | H091 | H092 | 119.5° | 119.9° |
| C09 | C11 | C17 | H171 | 1.2° | 1.5° |
| C10 | C12 | C16 | C18 | 179.4° | 179.7° |
| C10 | C12 | C16 | C15 | 0.5° | 3.3° |
| C10 | C12 | C16 | C20 | 178.9° | 177.7° |
| C10 | C12 | C18 | C24 | 178.8° | 178.5° |
| C12 | C10 | C08 | H081 | 173.0° | 147.7° |
| C12 | C10 | H101 | H102 | 118.4° | 119.7° |
| C10 | C12 | C18 | H181 | 1.3° | 1.5° |
| C11 | C15 | C16 | C12 | 71.5° | 59.6° |
| C11 | C15 | C16 | C19 | 177.7° | 178.9° |
| C11 | C15 | C16 | C20 | 107.8° | 119.4° |
| C15 | C11 | C17 | C23 | 0.1° | 1.2° |
| C11 | C15 | C19 | C21 | 0.6° | 1.4° |
| C15 | C11 | C09 | H091 | 23.6° | 17.1° |
| C15 | C11 | C09 | H092 | 143.2° | 136.9° |
| C15 | C11 | C17 | H171 | 180.0° | 178.8° |
| C17 | C11 | C15 | C16 | 178.6° | 176.9° |
| C17 | C11 | C15 | C19 | 0.7° | 2.0° |
| C11 | C17 | C23 | H171 | 180.0° | 180.0° |
| C11 | C17 | C23 | C21 | 0.7° | 0.2° |
| C17 | C11 | C09 | H091 | 157.5° | 162.6° |
| C17 | C11 | C09 | H092 | 37.9° | 42.8° |
| C12 | C16 | C15 | C20 | 179.3° | 179.0° |
| C12 | C16 | C15 | C19 | 106.2° | 119.3° |
| C16 | C12 | C18 | C24 | 0.6° | 1.2° |
| C12 | C16 | C20 | C22 | 0.3° | 1.5° |
| C16 | C12 | C10 | H101 | 26.0° | 17.2° |
| C16 | C12 | C10 | H102 | 144.9° | 136.9° |
| C16 | C12 | C18 | H181 | 179.4° | 178.8° |
| C18 | C12 | C16 | C15 | 179.8° | 177.0° |
| C18 | C12 | C16 | C20 | 0.5° | 2.1° |
| C12 | C18 | C24 | H181 | 180.0° | 180.0° |
| C12 | C18 | C24 | C22 | 0.4° | 0.2° |
| C18 | C12 | C10 | H101 | 154.6° | 162.5° |
| C18 | C12 | C10 | H102 | 35.7° | 42.8° |
| C16 | C15 | C19 | C21 | 178.4° | 177.5° |
| C15 | C16 | C20 | C22 | 179.6° | 177.5° |
| C19 | C15 | C16 | C20 | 74.5° | 61.7° |
| C15 | C19 | C21 | C23 | 0.1° | 0.1° |
| C16 | C20 | C22 | C24 | 0.2° | 0.1° |
| C17 | C23 | C21 | C19 | 0.8° | 0.7° |
| C17 | C23 | O05 | H051 | 180.0° | 90.0° |
| C18 | C24 | C22 | C20 | 0.2° | 0.7° |
| C18 | C24 | O06 | H061 | 180.0° | 90.0° |
| C21 | C23 | C17 | H171 | 179.3° | 179.8° |
| C21 | C23 | O05 | H051 | 0.6° | 90.0° |
| C22 | C24 | C18 | H181 | 179.6° | 179.8° |
| C22 | C24 | O06 | H061 | 0.3° | 90.0° |
| H071 | C07 | C08 | H081 | 19.8° | 57.6° |
| H071 | C07 | C09 | H091 | 175.4° | 148.5° |
| H071 | C07 | C09 | H092 | 65.0° | 91.8° |
| H071 | C07 | C13 | H131 | 64.7° | 59.4° |
| H071 | C07 | C13 | H132 | 175.2° | 60.6° |
| H071 | C07 | C13 | H133 | 55.2° | 179.4° |
| H081 | C08 | C10 | H101 | 66.5° | 92.2° |
| H081 | C08 | C10 | H102 | 52.4° | 27.7° |
| H081 | C08 | C14 | H141 | 66.9° | 179.3° |
| H081 | C08 | C14 | H142 | 53.1° | 60.7° |
| H081 | C08 | C14 | H143 | 173.1° | 59.3° |
| H131 | C13 | H132 | H133 | 120.0° | 120.1° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.0° | 119.9° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
| H271 | C27 | H272 | H273 | 119.9° | 120.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
