A1ELU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C16 | sing | 1.43Å | 1.39Å | |
| O02 | C16 | sing | 1.45Å | 1.39Å | |
| O02 | C20 | sing | 1.34Å | 1.33Å | |
| O03 | C14 | sing | 1.43Å | 1.41Å | |
| O07 | C25 | sing | 1.35Å | 1.36Å | |
| O07 | C27 | sing | 1.43Å | 1.42Å | |
| O09 | C25 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.54Å | 1.58Å | |
| C11 | C13 | sing | 1.54Å | 1.56Å | |
| C11 | C16 | sing | 1.52Å | 1.56Å | |
| C12 | C15 | sing | 1.54Å | 1.54Å | |
| C12 | C17 | sing | 1.50Å | 1.49Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C13 | C18 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.54Å | 1.54Å | |
| C17 | C20 | doub | 1.33Å | 1.34Å | |
| C17 | C25 | sing | 1.42Å | 1.47Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| O03 | H031 | sing | 0.97Å | 0.95Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C16 | O02 | 101.1° | 109.5° |
| O1 | C16 | C11 | 107.9° | 109.5° |
| O1 | C16 | H161 | 110.1° | 109.5° |
| C16 | O1 | H2 | 109.5° | 114.0° |
| C16 | O02 | C20 | 118.6° | 116.7° |
| O02 | C16 | C11 | 119.3° | 109.4° |
| O02 | C16 | H161 | 110.1° | 109.4° |
| O02 | C20 | C17 | 121.2° | 122.4° |
| O02 | C20 | H201 | 119.4° | 118.8° |
| O03 | C14 | C13 | 109.0° | 110.0° |
| O03 | C14 | C15 | 109.4° | 110.0° |
| O03 | C14 | H141 | 112.6° | 110.0° |
| C14 | O03 | H031 | 109.5° | 114.0° |
| C25 | O07 | C27 | 116.0° | 117.0° |
| O07 | C25 | O09 | 119.7° | 120.0° |
| O07 | C25 | C17 | 114.8° | 120.0° |
| O07 | C27 | H272 | 109.5° | 109.5° |
| O07 | C27 | H271 | 109.5° | 109.5° |
| O07 | C27 | H273 | 109.4° | 109.5° |
| O09 | C25 | C17 | 125.5° | 120.0° |
| C12 | C11 | C13 | 106.3° | 103.5° |
| C12 | C11 | C16 | 115.8° | 110.2° |
| C11 | C12 | C15 | 105.8° | 104.3° |
| C11 | C12 | C17 | 112.0° | 110.6° |
| C12 | C11 | H111 | 107.2° | 110.8° |
| C11 | C12 | H121 | 107.7° | 110.9° |
| C13 | C11 | C16 | 112.3° | 110.0° |
| C11 | C13 | C14 | 104.2° | 104.2° |
| C11 | C13 | C18 | 114.7° | 110.5° |
| C13 | C11 | H111 | 107.5° | 110.9° |
| C11 | C13 | H131 | 108.3° | 110.5° |
| C16 | C11 | H111 | 107.5° | 111.2° |
| C11 | C16 | H161 | 107.9° | 109.5° |
| C15 | C12 | C17 | 114.1° | 108.6° |
| C12 | C15 | C14 | 105.2° | 106.7° |
| C15 | C12 | H121 | 108.2° | 111.0° |
| C12 | C15 | H151 | 110.5° | 110.0° |
| C12 | C15 | H152 | 110.5° | 110.0° |
| C12 | C17 | C20 | 122.0° | 123.7° |
| C12 | C17 | C25 | 119.8° | 118.1° |
| C17 | C12 | H121 | 108.8° | 111.3° |
| C14 | C13 | C18 | 111.9° | 110.5° |
| C13 | C14 | C15 | 104.3° | 106.6° |
| C14 | C13 | H131 | 108.5° | 110.5° |
| C13 | C14 | H141 | 110.6° | 110.0° |
| C18 | C13 | H131 | 108.9° | 110.5° |
| C13 | C18 | H182 | 109.5° | 109.4° |
| C13 | C18 | H183 | 109.5° | 109.5° |
| C13 | C18 | H181 | 109.4° | 109.5° |
| C15 | C14 | H141 | 110.6° | 110.0° |
| C14 | C15 | H151 | 110.5° | 110.1° |
| C14 | C15 | H152 | 110.6° | 110.0° |
| C20 | C17 | C25 | 114.9° | 118.2° |
| C17 | C20 | H201 | 119.4° | 118.8° |
| H151 | C15 | H152 | 109.5° | 110.0° |
| H182 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H183 | C18 | H181 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C16 | O02 | C11 | 118.0° | 120.0° |
| O1 | C16 | O02 | H161 | 116.5° | 120.1° |
| O1 | C16 | O02 | C20 | 96.0° | 68.9° |
| O1 | C16 | C11 | C12 | 111.0° | 61.5° |
| O1 | C16 | C11 | C13 | 126.7° | 174.9° |
| O1 | C16 | C11 | H161 | 118.9° | 120.1° |
| O1 | C16 | C11 | H111 | 8.8° | 61.8° |
| O02 | C16 | C11 | C12 | 3.5° | 58.5° |
| O02 | C16 | C11 | C13 | 118.8° | 54.9° |
| O02 | C16 | C11 | H161 | 126.6° | 119.9° |
| C16 | O02 | C20 | C17 | 40.1° | 21.9° |
| O02 | C16 | C11 | H111 | 123.2° | 178.2° |
| C16 | O02 | C20 | H201 | 139.9° | 158.0° |
| O02 | C16 | O1 | H2 | 180.0° | 60.1° |
| C20 | O02 | C16 | C11 | 22.0° | 51.1° |
| O02 | C20 | C17 | C12 | 38.1° | 0.1° |
| O02 | C20 | C17 | H201 | 180.0° | 179.9° |
| O02 | C20 | C17 | C25 | 121.3° | 179.9° |
| C20 | O02 | C16 | H161 | 147.5° | 171.0° |
| O03 | C14 | C13 | C11 | 80.3° | 96.3° |
| O03 | C14 | C15 | C12 | 79.6° | 119.1° |
| O03 | C14 | C13 | C15 | 116.7° | 119.3° |
| O03 | C14 | C13 | H141 | 124.3° | 121.4° |
| O03 | C14 | C13 | C18 | 44.3° | 22.4° |
| O03 | C14 | C15 | H141 | 124.6° | 121.4° |
| O03 | C14 | C13 | H131 | 164.5° | 145.1° |
| O03 | C14 | C15 | H151 | 39.7° | 0.2° |
| O03 | C14 | C15 | H152 | 161.1° | 121.6° |
| O07 | C25 | O09 | C17 | 179.3° | 179.9° |
| O07 | C25 | C17 | C12 | 92.6° | 0.0° |
| O07 | C25 | C17 | C20 | 107.6° | 180.0° |
| C25 | O07 | C27 | H272 | 180.0° | 60.0° |
| C25 | O07 | C27 | H271 | 60.0° | 60.0° |
| C25 | O07 | C27 | H273 | 60.0° | 180.0° |
| C27 | O07 | C25 | O09 | 86.2° | 0.0° |
| C27 | O07 | C25 | C17 | 93.2° | 180.0° |
| O07 | C27 | H272 | H271 | 120.0° | 120.1° |
| O07 | C27 | H272 | H273 | 120.0° | 120.0° |
| O07 | C27 | H271 | H273 | 120.0° | 120.0° |
| O09 | C25 | C17 | C12 | 88.1° | 180.0° |
| O09 | C25 | C17 | C20 | 71.7° | 0.0° |
| C12 | C11 | C13 | C16 | 127.5° | 117.7° |
| C12 | C11 | C13 | H111 | 114.5° | 118.9° |
| C12 | C11 | C16 | H111 | 119.7° | 123.3° |
| C11 | C12 | C15 | C17 | 123.6° | 118.0° |
| C11 | C12 | C15 | H121 | 115.2° | 119.4° |
| C11 | C12 | C17 | H121 | 119.0° | 123.7° |
| C12 | C11 | C13 | C14 | 22.5° | 37.0° |
| C12 | C11 | C13 | C18 | 145.2° | 155.7° |
| C11 | C12 | C15 | C14 | 22.3° | 22.7° |
| C11 | C12 | C17 | C20 | 16.6° | 9.6° |
| C11 | C12 | C17 | C25 | 141.7° | 170.4° |
| C12 | C11 | C13 | H131 | 93.0° | 81.6° |
| C11 | C12 | C15 | H151 | 141.7° | 96.6° |
| C11 | C12 | C15 | H152 | 97.0° | 142.0° |
| C12 | C11 | C16 | H161 | 130.1° | 178.4° |
| C13 | C11 | C16 | H111 | 118.0° | 123.3° |
| C13 | C11 | C12 | C15 | 0.1° | 36.9° |
| C13 | C11 | C12 | C17 | 124.7° | 79.7° |
| C11 | C13 | C14 | C18 | 124.6° | 118.7° |
| C11 | C13 | C14 | H131 | 115.3° | 118.7° |
| C11 | C13 | C18 | H131 | 121.5° | 122.6° |
| C11 | C13 | C14 | C15 | 36.5° | 23.0° |
| C13 | C11 | C12 | H121 | 115.6° | 156.4° |
| C11 | C13 | C14 | H141 | 155.4° | 142.3° |
| C13 | C11 | C16 | H161 | 7.8° | 65.0° |
| C11 | C13 | C18 | H182 | 180.0° | 60.0° |
| C11 | C13 | C18 | H183 | 60.0° | 180.0° |
| C11 | C13 | C18 | H181 | 60.0° | 60.0° |
| C16 | C11 | C12 | C15 | 125.5° | 154.5° |
| C16 | C11 | C12 | C17 | 0.7° | 37.9° |
| C16 | C11 | C13 | C14 | 150.0° | 154.7° |
| C16 | C11 | C13 | C18 | 87.3° | 86.6° |
| C16 | C11 | C12 | H121 | 119.0° | 86.1° |
| C16 | C11 | C13 | H131 | 34.6° | 36.0° |
| C11 | C16 | O1 | H2 | 54.0° | 180.0° |
| C15 | C12 | C17 | H121 | 120.9° | 122.4° |
| C12 | C15 | C14 | C13 | 36.8° | 0.2° |
| C12 | C15 | C14 | H151 | 119.3° | 119.3° |
| C12 | C15 | C14 | H152 | 119.3° | 119.3° |
| C15 | C12 | C17 | C20 | 136.8° | 123.4° |
| C15 | C12 | C17 | C25 | 21.6° | 56.6° |
| C15 | C12 | C11 | H111 | 114.6° | 82.0° |
| C12 | C15 | C14 | H141 | 155.8° | 119.5° |
| C12 | C15 | H151 | H152 | 122.0° | 121.3° |
| C17 | C12 | C15 | C14 | 145.9° | 95.2° |
| C12 | C17 | C20 | C25 | 159.4° | 180.0° |
| C17 | C12 | C11 | H111 | 120.5° | 161.4° |
| C17 | C12 | C15 | H151 | 94.8° | 145.4° |
| C17 | C12 | C15 | H152 | 26.6° | 24.1° |
| C12 | C17 | C20 | H201 | 141.9° | 179.8° |
| C14 | C13 | C18 | H131 | 120.0° | 122.6° |
| C13 | C14 | C15 | H141 | 119.0° | 119.3° |
| C14 | C13 | C11 | H111 | 92.1° | 81.8° |
| C13 | C14 | C15 | H151 | 156.1° | 119.5° |
| C13 | C14 | C15 | H152 | 82.5° | 119.1° |
| C14 | C13 | C18 | H182 | 61.5° | 54.8° |
| C14 | C13 | C18 | H183 | 178.5° | 65.2° |
| C14 | C13 | C18 | H181 | 58.5° | 174.8° |
| C13 | C14 | O03 | H031 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 161.0° | 141.7° |
| C18 | C13 | C11 | H111 | 30.7° | 36.9° |
| C18 | C13 | C14 | H141 | 80.0° | 99.0° |
| C13 | C18 | H182 | H183 | 120.0° | 120.0° |
| C13 | C18 | H182 | H181 | 120.0° | 120.0° |
| C13 | C18 | H183 | H181 | 120.0° | 120.0° |
| C14 | C15 | C12 | H121 | 92.9° | 142.2° |
| C15 | C14 | C13 | H131 | 78.8° | 95.7° |
| C14 | C15 | H151 | H152 | 122.0° | 121.4° |
| C15 | C14 | O03 | H031 | 66.6° | 62.9° |
| C20 | C17 | C12 | H121 | 102.4° | 114.1° |
| C25 | C17 | C12 | H121 | 99.3° | 65.8° |
| C25 | C17 | C20 | H201 | 58.7° | 0.2° |
| H111 | C11 | C12 | H121 | 0.9° | 37.5° |
| H111 | C11 | C13 | H131 | 152.5° | 159.5° |
| H111 | C11 | C16 | H161 | 110.2° | 58.3° |
| H121 | C12 | C15 | H151 | 26.5° | 22.8° |
| H121 | C12 | C15 | H152 | 147.8° | 98.6° |
| H131 | C13 | C14 | H141 | 40.2° | 23.7° |
| H131 | C13 | C18 | H182 | 58.4° | 177.4° |
| H131 | C13 | C18 | H183 | 61.5° | 57.4° |
| H131 | C13 | C18 | H181 | 178.4° | 62.6° |
| H141 | C14 | C15 | H151 | 84.9° | 121.2° |
| H141 | C14 | C15 | H152 | 36.4° | 0.3° |
| H141 | C14 | O03 | H031 | 56.8° | 58.5° |
| H161 | C16 | O1 | H2 | 63.5° | 59.9° |
| H182 | C18 | H183 | H181 | 120.0° | 120.0° |
| H272 | C27 | H271 | H273 | 120.0° | 119.9° |
