A1EJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | B05 | sing | 1.37Å | 1.63Å | |
| C15 | C14 | doub | 1.33Å | 1.30Å | |
| O04 | C03 | sing | 1.44Å | 1.43Å | |
| O04 | B05 | sing | 1.38Å | 1.39Å | |
| C03 | C13 | sing | 1.51Å | 1.50Å | |
| C03 | C02 | sing | 1.53Å | 1.48Å | |
| O18 | C16 | doub | 1.22Å | 1.22Å | |
| B05 | C08 | sing | 1.56Å | 1.55Å | |
| B05 | O07 | sing | 1.37Å | 1.62Å | |
| C14 | C16 | sing | 1.47Å | 1.51Å | |
| C14 | C02 | sing | 1.51Å | 1.53Å | |
| C13 | C08 | doub | 1.39Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | O17 | sing | 1.35Å | 1.24Å | |
| C02 | C01 | sing | 1.53Å | 1.50Å | |
| C08 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | H152 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | 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 | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| 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) |
| O06 | B05 | O04 | 107.9° | 110.1° |
| O06 | B05 | C08 | 115.9° | 110.1° |
| O06 | B05 | O07 | 99.3° | 110.3° |
| B05 | O06 | H061 | 109.5° | 114.0° |
| C15 | C14 | C16 | 118.6° | 120.0° |
| C15 | C14 | C02 | 121.2° | 120.1° |
| C14 | C15 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | 120.0° | 120.0° |
| C03 | O04 | B05 | 107.2° | 106.1° |
| O04 | C03 | C13 | 106.3° | 106.4° |
| O04 | C03 | C02 | 107.3° | 110.1° |
| O04 | C03 | H031 | 111.2° | 110.2° |
| O04 | B05 | C08 | 107.2° | 105.9° |
| O04 | B05 | O07 | 113.4° | 110.1° |
| C13 | C03 | C02 | 111.6° | 110.0° |
| C03 | C13 | C08 | 109.8° | 106.4° |
| C03 | C13 | C12 | 131.3° | 133.6° |
| C13 | C03 | H031 | 110.1° | 110.0° |
| C03 | C02 | C14 | 113.3° | 109.5° |
| C03 | C02 | C01 | 111.0° | 109.5° |
| C03 | C02 | H021 | 108.0° | 109.5° |
| C02 | C03 | H031 | 110.3° | 110.0° |
| O18 | C16 | C14 | 118.6° | 120.0° |
| O18 | C16 | O17 | 118.6° | 120.0° |
| C08 | B05 | O07 | 113.1° | 110.1° |
| B05 | C08 | C13 | 106.3° | 106.3° |
| B05 | C08 | C09 | 134.4° | 133.6° |
| B05 | O07 | H071 | 109.5° | 114.0° |
| C16 | C14 | C02 | 120.2° | 119.9° |
| C14 | C16 | O17 | 122.8° | 120.0° |
| C14 | C02 | C01 | 109.3° | 109.5° |
| C14 | C02 | H021 | 107.4° | 109.4° |
| C08 | C13 | C12 | 118.9° | 120.1° |
| C13 | C08 | C09 | 119.3° | 120.2° |
| C13 | C12 | C11 | 122.1° | 119.8° |
| C13 | C12 | H121 | 119.0° | 120.1° |
| C16 | O17 | H1 | 109.5° | 117.0° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.7° | 109.5° |
| C08 | C09 | C10 | 122.0° | 119.8° |
| C08 | C09 | H091 | 119.0° | 120.1° |
| C12 | C11 | C10 | 120.9° | 120.1° |
| C12 | C11 | H111 | 119.6° | 119.9° |
| C11 | C12 | H121 | 119.0° | 120.1° |
| C09 | C10 | C11 | 116.8° | 120.1° |
| C09 | C10 | H101 | 121.6° | 119.9° |
| C10 | C09 | H091 | 119.0° | 120.1° |
| C10 | C11 | H111 | 119.6° | 119.9° |
| C11 | C10 | H101 | 121.6° | 120.0° |
| H152 | C15 | H151 | 120.0° | 120.0° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | B05 | O04 | C03 | 142.7° | 90.0° |
| O06 | B05 | O04 | C08 | 125.5° | 119.1° |
| O06 | B05 | O04 | O07 | 109.0° | 121.9° |
| O06 | B05 | C08 | O07 | 113.8° | 121.9° |
| O06 | B05 | C08 | C13 | 130.3° | 101.0° |
| O06 | B05 | C08 | C09 | 48.4° | 78.8° |
| O06 | B05 | O07 | H071 | 180.0° | 60.3° |
| C15 | C14 | C02 | C03 | 84.8° | 112.3° |
| C15 | C14 | C16 | O18 | 11.9° | 6.2° |
| C15 | C14 | C16 | C02 | 178.4° | 180.0° |
| C15 | C14 | C16 | O17 | 168.1° | 173.9° |
| C15 | C14 | C02 | C01 | 39.5° | 127.7° |
| C14 | C15 | H152 | H151 | 180.0° | 179.9° |
| C15 | C14 | C02 | H021 | 156.1° | 7.7° |
| O04 | C03 | C13 | C02 | 116.7° | 119.2° |
| O04 | C03 | C13 | H031 | 120.5° | 119.4° |
| O04 | C03 | C02 | H031 | 121.2° | 121.6° |
| C03 | O04 | B05 | C08 | 17.2° | 29.0° |
| C03 | O04 | B05 | O07 | 108.3° | 148.1° |
| O04 | C03 | C02 | C14 | 46.2° | 56.7° |
| O04 | C03 | C13 | C08 | 12.1° | 17.7° |
| O04 | C03 | C13 | C12 | 169.4° | 162.6° |
| O04 | C03 | C02 | C01 | 169.6° | 63.3° |
| O04 | C03 | C02 | H021 | 72.6° | 176.7° |
| B05 | O04 | C03 | C13 | 18.1° | 29.6° |
| B05 | O04 | C03 | C02 | 101.5° | 148.9° |
| O04 | B05 | C08 | O07 | 125.7° | 119.1° |
| O04 | B05 | C08 | C13 | 9.8° | 18.1° |
| O04 | B05 | C08 | C09 | 169.0° | 162.1° |
| B05 | O04 | C03 | H031 | 137.8° | 89.6° |
| O04 | B05 | O06 | H061 | 180.0° | 61.5° |
| O04 | B05 | O07 | H071 | 65.8° | 61.5° |
| C13 | C03 | C02 | H031 | 122.7° | 121.4° |
| C03 | C13 | C08 | B05 | 1.6° | 0.2° |
| C13 | C03 | C02 | C14 | 162.2° | 60.3° |
| C03 | C13 | C08 | C12 | 178.8° | 179.8° |
| C13 | C03 | C02 | C01 | 74.4° | 179.7° |
| C03 | C13 | C08 | C09 | 179.5° | 179.6° |
| C03 | C13 | C12 | C11 | 180.0° | 179.6° |
| C03 | C13 | C12 | H121 | 0.1° | 0.4° |
| C13 | C03 | C02 | H021 | 43.4° | 59.7° |
| C03 | C02 | C14 | C16 | 96.8° | 67.8° |
| C03 | C02 | C14 | C01 | 124.3° | 120.0° |
| C03 | C02 | C14 | H021 | 119.1° | 120.0° |
| C02 | C03 | C13 | C08 | 104.6° | 136.9° |
| C02 | C03 | C13 | C12 | 74.0° | 43.3° |
| C03 | C02 | C01 | H021 | 118.0° | 120.0° |
| C03 | C02 | C01 | H011 | 180.0° | 67.2° |
| C03 | C02 | C01 | H012 | 60.0° | 172.9° |
| C03 | C02 | C01 | H013 | 60.0° | 52.8° |
| O18 | C16 | C14 | O17 | 180.0° | 179.9° |
| O18 | C16 | C14 | C02 | 169.7° | 173.8° |
| O18 | C16 | O17 | H1 | 0.0° | 0.1° |
| B05 | C08 | C13 | C09 | 179.0° | 179.9° |
| B05 | C08 | C13 | C12 | 179.7° | 180.0° |
| B05 | C08 | C09 | C10 | 177.6° | 179.9° |
| C08 | B05 | O06 | H061 | 59.8° | 177.9° |
| C08 | B05 | O07 | H071 | 56.5° | 177.9° |
| B05 | C08 | C09 | H091 | 2.4° | 0.1° |
| O07 | B05 | C08 | C13 | 115.9° | 137.1° |
| O07 | B05 | C08 | C09 | 65.4° | 43.1° |
| O07 | B05 | O06 | H061 | 61.6° | 60.3° |
| C16 | C14 | C02 | C01 | 138.9° | 52.3° |
| C16 | C14 | C15 | H152 | 178.4° | 180.0° |
| C16 | C14 | C15 | H151 | 1.6° | 0.0° |
| C16 | C14 | C02 | H021 | 22.3° | 172.3° |
| C14 | C16 | O17 | H1 | 180.0° | 180.0° |
| C02 | C14 | C16 | O17 | 10.3° | 6.1° |
| C14 | C02 | C01 | H021 | 116.4° | 120.0° |
| C02 | C14 | C15 | H152 | 0.0° | 0.0° |
| C02 | C14 | C15 | H151 | 180.0° | 180.0° |
| C14 | C02 | C01 | H011 | 54.4° | 172.8° |
| C14 | C02 | C01 | H012 | 65.6° | 52.8° |
| C14 | C02 | C01 | H013 | 174.4° | 67.3° |
| C14 | C02 | C03 | H031 | 75.0° | 178.3° |
| C08 | C13 | C12 | C11 | 1.5° | 0.1° |
| C13 | C08 | C09 | C10 | 1.0° | 0.1° |
| C08 | C13 | C12 | H121 | 178.5° | 179.9° |
| C08 | C13 | C03 | H031 | 132.5° | 101.6° |
| C13 | C08 | C09 | H091 | 179.0° | 180.0° |
| C12 | C13 | C08 | C09 | 0.7° | 0.1° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C13 | C12 | C11 | H111 | 179.4° | 180.0° |
| C12 | C13 | C03 | H031 | 48.9° | 78.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 48.4° | 58.3° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 1.8° | 0.0° |
| C08 | C09 | C10 | H101 | 178.2° | 180.0° |
| C12 | C11 | C10 | C09 | 1.0° | 0.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 179.0° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C09 | C10 | C11 | H111 | 179.0° | 180.0° |
| C10 | C11 | C12 | H121 | 179.4° | 180.0° |
| C11 | C10 | C09 | H091 | 178.2° | 180.0° |
| H111 | C11 | C12 | H121 | 0.6° | 0.0° |
| H111 | C11 | C10 | H101 | 1.0° | 0.1° |
| H101 | C10 | C09 | H091 | 1.8° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 62.0° | 52.8° |
| H012 | C01 | C02 | H021 | 178.0° | 67.1° |
| H013 | C01 | C02 | H021 | 58.0° | 172.8° |
| H021 | C02 | C03 | H031 | 166.2° | 61.7° |
