A1E1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C13 | doub | 1.22Å | 1.26Å | |
| O14 | C13 | sing | 1.35Å | 1.26Å | |
| C13 | C12 | sing | 1.47Å | 1.52Å | |
| C12 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | N11 | sing | 1.45Å | 1.47Å | |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | sing | 1.42Å | 1.44Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C17 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.49Å | 1.54Å | |
| C06 | O09 | doub | 1.21Å | 1.19Å | |
| C06 | N05 | sing | 1.35Å | 1.45Å | |
| C18 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.48Å | |
| C04 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.77Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C13 | O14 | 120.4° | 120.0° |
| O15 | C13 | C12 | 118.7° | 120.0° |
| O14 | C13 | C12 | 120.9° | 120.0° |
| C13 | O14 | H1 | 109.5° | 117.0° |
| C13 | C12 | C16 | 123.5° | 125.4° |
| C13 | C12 | N11 | 128.9° | 125.4° |
| C16 | C12 | N11 | 107.6° | 109.2° |
| C12 | C16 | C17 | 105.6° | 107.6° |
| C12 | C16 | H161 | 127.2° | 126.2° |
| C12 | N11 | C08 | 119.8° | 126.9° |
| C12 | N11 | C10 | 112.9° | 108.5° |
| N11 | C08 | C07 | 116.6° | 113.0° |
| C08 | N11 | C10 | 127.3° | 124.7° |
| N11 | C08 | H081 | 107.7° | 108.7° |
| N11 | C08 | H082 | 107.7° | 108.8° |
| C08 | C07 | C06 | 121.3° | 112.5° |
| C08 | C07 | H071 | 106.4° | 108.9° |
| C08 | C07 | H072 | 106.4° | 108.8° |
| C07 | C08 | H081 | 107.7° | 108.8° |
| C07 | C08 | H082 | 107.7° | 108.8° |
| C16 | C17 | C10 | 108.5° | 107.2° |
| C16 | C17 | C18 | 131.4° | 132.8° |
| C17 | C16 | H161 | 127.2° | 126.2° |
| N11 | C10 | C17 | 105.5° | 106.8° |
| N11 | C10 | C04 | 133.3° | 133.6° |
| C10 | C17 | C18 | 120.1° | 119.9° |
| C17 | C10 | C04 | 121.2° | 119.6° |
| C17 | C18 | C02 | 118.5° | 119.6° |
| C17 | C18 | H181 | 120.8° | 120.2° |
| C10 | C04 | N05 | 129.1° | 122.8° |
| C10 | C04 | C03 | 117.8° | 118.9° |
| C07 | C06 | O09 | 120.5° | 119.1° |
| C07 | C06 | N05 | 123.4° | 121.8° |
| C06 | C07 | H071 | 106.4° | 108.9° |
| C06 | C07 | H072 | 106.4° | 108.9° |
| O09 | C06 | N05 | 116.0° | 119.1° |
| C06 | N05 | C04 | 124.6° | 126.7° |
| C06 | N05 | H051 | 117.7° | 116.7° |
| C18 | C02 | C03 | 121.4° | 120.7° |
| C18 | C02 | CL01 | 121.4° | 119.7° |
| C02 | C18 | H181 | 120.8° | 120.2° |
| N05 | C04 | C03 | 113.0° | 118.3° |
| C04 | N05 | H051 | 117.7° | 116.7° |
| C04 | C03 | C02 | 121.0° | 121.0° |
| C04 | C03 | H031 | 119.5° | 119.4° |
| C03 | C02 | CL01 | 117.2° | 119.7° |
| C02 | C03 | H031 | 119.5° | 119.5° |
| H071 | C07 | H072 | 109.5° | 108.8° |
| H081 | C08 | H082 | 109.5° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C13 | O14 | C12 | 177.4° | 180.0° |
| O15 | C13 | C12 | C16 | 0.9° | 0.0° |
| O15 | C13 | C12 | N11 | 178.2° | 179.8° |
| O15 | C13 | O14 | H1 | 0.0° | 0.0° |
| O14 | C13 | C12 | C16 | 178.4° | 180.0° |
| O14 | C13 | C12 | N11 | 0.7° | 0.2° |
| C13 | C12 | C16 | N11 | 179.3° | 179.8° |
| C13 | C12 | N11 | C08 | 0.7° | 6.2° |
| C13 | C12 | C16 | C17 | 179.5° | 179.3° |
| C13 | C12 | N11 | C10 | 179.2° | 173.9° |
| C13 | C12 | C16 | H161 | 0.5° | 0.8° |
| C12 | C13 | O14 | H1 | 177.4° | 180.0° |
| C16 | C12 | N11 | C08 | 178.5° | 174.0° |
| C12 | C16 | C17 | H161 | 180.0° | 179.9° |
| C16 | C12 | N11 | C10 | 0.0° | 5.9° |
| C12 | C16 | C17 | C10 | 0.5° | 4.8° |
| C12 | C16 | C17 | C18 | 179.8° | 173.2° |
| C12 | N11 | C08 | C10 | 178.2° | 179.9° |
| C12 | N11 | C08 | C07 | 147.7° | 149.5° |
| N11 | C12 | C16 | C17 | 0.3° | 0.6° |
| C12 | N11 | C10 | C17 | 0.3° | 8.7° |
| C12 | N11 | C10 | C04 | 179.2° | 175.3° |
| C12 | N11 | C08 | H081 | 91.3° | 28.6° |
| C12 | N11 | C08 | H082 | 26.6° | 89.6° |
| N11 | C12 | C16 | H161 | 179.8° | 179.3° |
| N11 | C08 | C07 | H081 | 121.1° | 120.9° |
| N11 | C08 | C07 | H082 | 121.0° | 120.9° |
| C08 | N11 | C10 | C17 | 178.7° | 171.1° |
| C08 | N11 | C10 | C04 | 2.5° | 4.8° |
| N11 | C08 | C07 | C06 | 62.9° | 75.3° |
| N11 | C08 | C07 | H071 | 175.5° | 45.4° |
| N11 | C08 | C07 | H072 | 58.7° | 163.9° |
| N11 | C08 | H081 | H082 | 116.8° | 118.3° |
| C07 | C08 | N11 | C10 | 34.1° | 30.4° |
| C08 | C07 | C06 | H071 | 121.6° | 120.8° |
| C08 | C07 | C06 | H072 | 121.6° | 120.7° |
| C08 | C07 | C06 | O09 | 135.3° | 114.6° |
| C08 | C07 | C06 | N05 | 46.8° | 65.4° |
| C08 | C07 | H071 | H072 | 114.7° | 118.5° |
| C07 | C08 | H081 | H082 | 116.8° | 118.3° |
| C16 | C17 | C10 | N11 | 0.5° | 8.3° |
| C16 | C17 | C10 | C18 | 179.4° | 178.3° |
| C16 | C17 | C10 | C04 | 179.6° | 175.0° |
| C16 | C17 | C18 | C02 | 179.4° | 179.2° |
| C16 | C17 | C18 | H181 | 0.6° | 0.7° |
| N11 | C10 | C17 | C04 | 179.1° | 176.6° |
| N11 | C10 | C17 | C18 | 179.9° | 170.0° |
| N11 | C10 | C04 | N05 | 3.3° | 11.1° |
| N11 | C10 | C04 | C03 | 179.7° | 169.2° |
| C10 | N11 | C08 | H081 | 86.9° | 151.3° |
| C10 | N11 | C08 | H082 | 155.1° | 90.5° |
| C10 | C17 | C18 | C02 | 0.1° | 3.0° |
| C17 | C10 | C04 | N05 | 178.0° | 173.3° |
| C17 | C10 | C04 | C03 | 1.6° | 6.4° |
| C10 | C17 | C16 | H161 | 179.5° | 175.3° |
| C10 | C17 | C18 | H181 | 179.8° | 177.0° |
| C18 | C17 | C10 | C04 | 1.0° | 6.7° |
| C17 | C18 | C02 | H181 | 180.0° | 180.0° |
| C17 | C18 | C02 | C03 | 0.2° | 0.9° |
| C17 | C18 | C02 | CL01 | 179.5° | 179.5° |
| C18 | C17 | C16 | H161 | 0.2° | 6.7° |
| C10 | C04 | N05 | C06 | 17.5° | 33.7° |
| C10 | C04 | N05 | C03 | 176.5° | 179.7° |
| C10 | C04 | C03 | C02 | 1.3° | 2.6° |
| C10 | C04 | C03 | H031 | 178.7° | 177.3° |
| C10 | C04 | N05 | H051 | 162.5° | 146.3° |
| C07 | C06 | O09 | N05 | 178.1° | 180.0° |
| C07 | C06 | N05 | C04 | 2.0° | 1.9° |
| C06 | C07 | H071 | H072 | 114.7° | 118.5° |
| C06 | C07 | C08 | H081 | 58.1° | 163.8° |
| C06 | C07 | C08 | H082 | 176.0° | 45.6° |
| C07 | C06 | N05 | H051 | 178.0° | 178.1° |
| O09 | C06 | N05 | C04 | 180.0° | 178.1° |
| O09 | C06 | C07 | H071 | 13.7° | 124.6° |
| O09 | C06 | C07 | H072 | 103.1° | 6.1° |
| O09 | C06 | N05 | H051 | 0.0° | 1.9° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| C06 | N05 | C04 | C03 | 165.9° | 146.6° |
| N05 | C06 | C07 | H071 | 168.4° | 55.4° |
| N05 | C06 | C07 | H072 | 74.8° | 173.9° |
| C18 | C02 | C03 | C04 | 0.4° | 1.1° |
| C18 | C02 | C03 | CL01 | 179.7° | 179.6° |
| C18 | C02 | C03 | H031 | 179.6° | 179.0° |
| N05 | C04 | C03 | C02 | 178.2° | 177.2° |
| N05 | C04 | C03 | H031 | 1.8° | 3.0° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | CL01 | 179.9° | 179.2° |
| C03 | C04 | N05 | H051 | 14.1° | 33.4° |
| C03 | C02 | C18 | H181 | 179.9° | 179.1° |
| CL01 | C02 | C03 | H031 | 0.1° | 0.6° |
| CL01 | C02 | C18 | H181 | 0.4° | 0.6° |
| H071 | C07 | C08 | H081 | 63.5° | 75.4° |
| H071 | C07 | C08 | H082 | 54.4° | 166.4° |
| H072 | C07 | C08 | H081 | 179.8° | 43.0° |
| H072 | C07 | C08 | H082 | 62.3° | 75.1° |
