A1EKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.33Å | 1.27Å | |
| O18 | C16 | doub | 1.22Å | 1.23Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.47Å | 1.49Å | |
| C14 | C02 | sing | 1.51Å | 1.56Å | |
| C16 | O17 | sing | 1.35Å | 1.20Å | |
| C02 | C03 | sing | 1.53Å | 1.48Å | |
| F12 | C11 | sing | 1.35Å | 1.34Å | |
| C03 | O04 | sing | 1.43Å | 1.45Å | |
| C03 | C13 | sing | 1.50Å | 1.51Å | |
| C11 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| O04 | B05 | sing | 1.42Å | 1.40Å | |
| C13 | C07 | sing | 1.40Å | 1.32Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.35Å | Aromatic |
| B05 | C07 | sing | 1.57Å | 1.55Å | |
| B05 | O06 | sing | 1.42Å | 1.34Å | |
| C07 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| O06 | H061 | sing | 0.97Å | 0.95Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C16 | 118.3° | 120.0° |
| C15 | C14 | C02 | 123.6° | 120.0° |
| C14 | C15 | H151 | 120.0° | 120.0° |
| C14 | C15 | H152 | 120.0° | 120.0° |
| O18 | C16 | C14 | 119.3° | 120.0° |
| O18 | C16 | O17 | 123.0° | 120.0° |
| C01 | C02 | C14 | 111.6° | 109.4° |
| C01 | C02 | C03 | 109.3° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.6° | 109.5° |
| C16 | C14 | C02 | 118.1° | 120.0° |
| C14 | C16 | O17 | 117.7° | 120.0° |
| C14 | C02 | C03 | 109.7° | 109.4° |
| C14 | C02 | H021 | 108.2° | 109.4° |
| C16 | O17 | H1 | 109.5° | 117.0° |
| C02 | C03 | O04 | 103.8° | 109.6° |
| C02 | C03 | C13 | 113.3° | 109.5° |
| C03 | C02 | H021 | 109.3° | 109.6° |
| C02 | C03 | H031 | 111.4° | 109.5° |
| F12 | C11 | C13 | 117.4° | 119.9° |
| F12 | C11 | C10 | 123.6° | 120.0° |
| O04 | C03 | C13 | 105.4° | 109.4° |
| C03 | O04 | B05 | 106.8° | 108.8° |
| O04 | C03 | H031 | 111.8° | 109.5° |
| C03 | C13 | C11 | 131.5° | 132.5° |
| C03 | C13 | C07 | 108.5° | 107.9° |
| C13 | C03 | H031 | 110.9° | 109.5° |
| C13 | C11 | C10 | 118.9° | 120.0° |
| C11 | C13 | C07 | 119.9° | 119.6° |
| C11 | C10 | C09 | 120.7° | 120.4° |
| C11 | C10 | H101 | 119.7° | 119.8° |
| O04 | B05 | C07 | 104.6° | 107.1° |
| O04 | B05 | O06 | 111.3° | 126.5° |
| C13 | C07 | B05 | 108.4° | 106.9° |
| C13 | C07 | C08 | 121.0° | 120.2° |
| C10 | C09 | C08 | 120.0° | 120.1° |
| C09 | C10 | H101 | 119.6° | 119.8° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C07 | B05 | O06 | 126.3° | 126.5° |
| B05 | C07 | C08 | 130.5° | 133.0° |
| B05 | O06 | H061 | 109.5° | 114.0° |
| C07 | C08 | C09 | 119.4° | 119.7° |
| C07 | C08 | H081 | 120.3° | 120.1° |
| C09 | C08 | H081 | 120.3° | 120.1° |
| C08 | C09 | H091 | 120.0° | 119.9° |
| H151 | C15 | H152 | 120.0° | 120.0° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C16 | O18 | 6.9° | 6.1° |
| C15 | C14 | C02 | C01 | 52.6° | 128.0° |
| C15 | C14 | C16 | C02 | 178.5° | 180.0° |
| C15 | C14 | C16 | O17 | 174.0° | 173.9° |
| C15 | C14 | C02 | C03 | 68.8° | 112.0° |
| C14 | C15 | H151 | H152 | 179.9° | 180.0° |
| C15 | C14 | C02 | H021 | 172.0° | 8.0° |
| O18 | C16 | C14 | O17 | 179.1° | 180.0° |
| O18 | C16 | C14 | C02 | 171.7° | 173.8° |
| O18 | C16 | O17 | H1 | 0.0° | 0.0° |
| C01 | C02 | C14 | C16 | 125.9° | 52.1° |
| C01 | C02 | C14 | C03 | 121.3° | 120.0° |
| C01 | C02 | C14 | H021 | 119.5° | 119.9° |
| C01 | C02 | C03 | H021 | 118.7° | 120.1° |
| C01 | C02 | C03 | O04 | 176.1° | 60.3° |
| C01 | C02 | C03 | C13 | 62.3° | 179.7° |
| C02 | C01 | H013 | H012 | 120.0° | 120.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 63.5° | 59.7° |
| C16 | C14 | C02 | C03 | 112.7° | 67.9° |
| C16 | C14 | C15 | H151 | 178.5° | 180.0° |
| C16 | C14 | C15 | H152 | 1.6° | 0.0° |
| C16 | C14 | C02 | H021 | 6.4° | 172.0° |
| C14 | C16 | O17 | H1 | 179.1° | 180.0° |
| C02 | C14 | C16 | O17 | 7.4° | 6.2° |
| C14 | C02 | C03 | H021 | 118.5° | 120.0° |
| C14 | C02 | C03 | O04 | 61.2° | 59.7° |
| C14 | C02 | C03 | C13 | 174.9° | 60.3° |
| C02 | C14 | C15 | H151 | 0.0° | 0.0° |
| C02 | C14 | C15 | H152 | 180.0° | 180.0° |
| C14 | C02 | C01 | H013 | 180.0° | 172.8° |
| C14 | C02 | C01 | H012 | 60.0° | 52.7° |
| C14 | C02 | C01 | H011 | 60.0° | 67.3° |
| C14 | C02 | C03 | H031 | 59.3° | 179.7° |
| C02 | C03 | O04 | C13 | 119.3° | 120.0° |
| C02 | C03 | O04 | H031 | 120.2° | 120.0° |
| C02 | C03 | C13 | H031 | 126.1° | 120.0° |
| C02 | C03 | C13 | C11 | 84.2° | 60.0° |
| C02 | C03 | O04 | B05 | 95.7° | 120.0° |
| C02 | C03 | C13 | C07 | 100.7° | 120.1° |
| C03 | C02 | C01 | H013 | 58.4° | 67.3° |
| C03 | C02 | C01 | H012 | 178.4° | 172.7° |
| C03 | C02 | C01 | H011 | 61.6° | 52.7° |
| F12 | C11 | C13 | C03 | 4.1° | 0.1° |
| F12 | C11 | C13 | C10 | 177.0° | 179.9° |
| F12 | C11 | C13 | C07 | 178.8° | 180.0° |
| F12 | C11 | C10 | C09 | 179.2° | 180.0° |
| F12 | C11 | C10 | H101 | 0.8° | 0.2° |
| O04 | C03 | C13 | H031 | 121.1° | 119.9° |
| O04 | C03 | C13 | C11 | 163.0° | 179.9° |
| O04 | C03 | C13 | C07 | 12.1° | 0.0° |
| C03 | O04 | B05 | C07 | 24.9° | 0.1° |
| C03 | O04 | B05 | O06 | 114.4° | 180.0° |
| O04 | C03 | C02 | H021 | 57.4° | 179.7° |
| C03 | C13 | C11 | C07 | 174.7° | 179.9° |
| C03 | C13 | C11 | C10 | 178.9° | 180.0° |
| C13 | C03 | O04 | B05 | 23.6° | 0.0° |
| C03 | C13 | C07 | B05 | 3.1° | 0.0° |
| C03 | C13 | C07 | C08 | 179.3° | 180.0° |
| C13 | C03 | C02 | H021 | 56.4° | 59.7° |
| C13 | C11 | C10 | C09 | 2.4° | 0.1° |
| C11 | C13 | C07 | B05 | 178.9° | 179.9° |
| C11 | C13 | C07 | C08 | 4.9° | 0.0° |
| C13 | C11 | C10 | H101 | 177.6° | 179.7° |
| C11 | C13 | C03 | H031 | 41.9° | 60.0° |
| C10 | C11 | C13 | C07 | 4.2° | 0.1° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | C08 | 1.3° | 0.0° |
| C11 | C10 | C09 | H091 | 178.7° | 179.8° |
| O04 | B05 | C07 | C13 | 17.8° | 0.0° |
| O04 | B05 | C07 | O06 | 131.1° | 180.0° |
| O04 | B05 | C07 | C08 | 166.5° | 179.9° |
| B05 | O04 | C03 | H031 | 144.1° | 120.0° |
| O04 | B05 | O06 | H061 | 0.0° | 0.0° |
| C13 | C07 | B05 | C08 | 175.7° | 180.0° |
| C13 | C07 | B05 | O06 | 113.2° | 180.0° |
| C13 | C07 | C08 | C09 | 3.8° | 0.0° |
| C07 | C13 | C03 | H031 | 133.2° | 120.0° |
| C13 | C07 | C08 | H081 | 176.2° | 180.0° |
| C10 | C09 | C08 | C07 | 1.9° | 0.0° |
| C10 | C09 | C08 | H091 | 180.0° | 179.7° |
| C10 | C09 | C08 | H081 | 178.1° | 180.0° |
| B05 | C07 | C08 | C09 | 179.0° | 180.0° |
| C07 | B05 | O06 | H061 | 128.5° | 180.0° |
| B05 | C07 | C08 | H081 | 1.0° | 0.1° |
| O06 | B05 | C07 | C08 | 62.4° | 0.1° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | H091 | 178.1° | 179.7° |
| C08 | C09 | C10 | H101 | 178.7° | 179.8° |
| H101 | C10 | C09 | H091 | 1.3° | 0.0° |
| H013 | C01 | H012 | H011 | 120.0° | 119.9° |
| H013 | C01 | C02 | H021 | 60.8° | 52.9° |
| H012 | C01 | C02 | H021 | 59.3° | 67.2° |
| H011 | C01 | C02 | H021 | 179.3° | 172.8° |
| H021 | C02 | C03 | H031 | 177.8° | 60.3° |
| H081 | C08 | C09 | H091 | 1.9° | 0.2° |
