A1EDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C01 | doub | 1.38Å | 1.43Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| O16 | C01 | sing | 1.37Å | 1.40Å | |
| O16 | C17 | sing | 1.44Å | 1.41Å | |
| C01 | C02 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| F19 | C17 | sing | 1.40Å | 1.35Å | |
| C17 | F20 | sing | 1.40Å | 1.35Å | |
| C17 | O18 | sing | 1.44Å | 1.40Å | |
| C02 | O18 | sing | 1.37Å | 1.41Å | |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | O07 | sing | 1.36Å | 1.38Å | |
| CL14 | C09 | sing | 1.74Å | 1.76Å | |
| O07 | C08 | sing | 1.36Å | 1.38Å | |
| C09 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| N15 | C10 | sing | 1.40Å | 1.45Å | |
| C08 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N21 | sing | 1.48Å | 1.45Å | |
| N21 | O22 | sing | 1.22Å | 1.17Å | |
| N21 | O23 | doub | 1.22Å | 1.38Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| N15 | H6 | sing | 0.97Å | 1.00Å | |
| N15 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C06 | C05 | 118.5° | 120.1° |
| C06 | C01 | O16 | 130.8° | 131.5° |
| C06 | C01 | C02 | 121.5° | 119.9° |
| C01 | C06 | H4 | 120.7° | 120.0° |
| C06 | C05 | C04 | 118.9° | 120.0° |
| C06 | C05 | H3 | 120.6° | 120.0° |
| C05 | C06 | H4 | 120.7° | 119.9° |
| C01 | O16 | C17 | 107.4° | 105.5° |
| O16 | C01 | C02 | 107.6° | 108.6° |
| O16 | C17 | F19 | 111.8° | 110.7° |
| O16 | C17 | F20 | 108.4° | 110.6° |
| O16 | C17 | O18 | 108.8° | 103.7° |
| C01 | C02 | O18 | 110.6° | 108.6° |
| C01 | C02 | C03 | 120.0° | 119.9° |
| C05 | C04 | C03 | 123.4° | 120.0° |
| C05 | C04 | O07 | 120.4° | 120.0° |
| C04 | C05 | H3 | 120.6° | 120.0° |
| F19 | C17 | F20 | 110.4° | 110.5° |
| F19 | C17 | O18 | 107.3° | 110.6° |
| F20 | C17 | O18 | 110.2° | 110.5° |
| C17 | O18 | C02 | 105.4° | 105.5° |
| O18 | C02 | C03 | 129.4° | 131.5° |
| C02 | C03 | C04 | 117.6° | 120.0° |
| C02 | C03 | H2 | 121.2° | 120.0° |
| C03 | C04 | O07 | 116.1° | 120.0° |
| C04 | C03 | H2 | 121.2° | 120.0° |
| C04 | O07 | C08 | 117.8° | 118.0° |
| CL14 | C09 | C08 | 118.3° | 120.1° |
| CL14 | C09 | C10 | 120.7° | 120.1° |
| O07 | C08 | C09 | 114.3° | 120.0° |
| O07 | C08 | C13 | 124.6° | 120.0° |
| C08 | C09 | C10 | 121.0° | 119.9° |
| C09 | C08 | C13 | 121.0° | 120.0° |
| C09 | C10 | N15 | 117.6° | 120.1° |
| C09 | C10 | C11 | 118.5° | 119.9° |
| N15 | C10 | C11 | 123.9° | 120.0° |
| C10 | N15 | H6 | 109.5° | 120.0° |
| C10 | N15 | H7 | 109.5° | 120.0° |
| C08 | C13 | C12 | 118.9° | 120.1° |
| C08 | C13 | H1 | 120.6° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.1° |
| C10 | C11 | N21 | 120.9° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C12 | C13 | H1 | 120.6° | 119.9° |
| C13 | C12 | H5 | 119.9° | 120.0° |
| C12 | C11 | N21 | 118.6° | 120.0° |
| C11 | C12 | H5 | 119.9° | 119.9° |
| C11 | N21 | O22 | 120.2° | 120.0° |
| C11 | N21 | O23 | 121.1° | 120.0° |
| O22 | N21 | O23 | 118.4° | 120.0° |
| H6 | N15 | H7 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C06 | C05 | H4 | 180.0° | 180.0° |
| C06 | C01 | O16 | C02 | 177.0° | 179.9° |
| C06 | C01 | O16 | C17 | 179.9° | 162.6° |
| C01 | C06 | C05 | C04 | 1.4° | 0.0° |
| C06 | C01 | C02 | O18 | 177.9° | 180.0° |
| C06 | C01 | C02 | C03 | 2.3° | 0.0° |
| C01 | C06 | C05 | H3 | 178.6° | 180.0° |
| C05 | C06 | C01 | O16 | 178.8° | 179.9° |
| C05 | C06 | C01 | C02 | 2.2° | 0.0° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.9° | 0.0° |
| C06 | C05 | C04 | O07 | 177.2° | 180.0° |
| C01 | O16 | C17 | F19 | 114.0° | 145.7° |
| C01 | O16 | C17 | F20 | 124.1° | 91.4° |
| C01 | O16 | C17 | O18 | 4.3° | 27.1° |
| O16 | C01 | C02 | O18 | 0.6° | 0.0° |
| O16 | C01 | C02 | C03 | 179.6° | 179.9° |
| O16 | C01 | C06 | H4 | 1.2° | 0.1° |
| C17 | O16 | C01 | C02 | 2.9° | 17.3° |
| O16 | C17 | F19 | F20 | 120.8° | 122.9° |
| O16 | C17 | F19 | O18 | 119.1° | 114.4° |
| O16 | C17 | F20 | O18 | 118.9° | 114.3° |
| O16 | C17 | O18 | C02 | 3.8° | 27.2° |
| C01 | C02 | O18 | C17 | 2.0° | 17.3° |
| C01 | C02 | O18 | C03 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 1.6° | 0.0° |
| C01 | C02 | C03 | H2 | 178.4° | 180.0° |
| C02 | C01 | C06 | H4 | 177.8° | 180.0° |
| C05 | C04 | C03 | C02 | 0.9° | 0.0° |
| C05 | C04 | C03 | O07 | 176.4° | 180.0° |
| C05 | C04 | O07 | C08 | 60.6° | 104.2° |
| C05 | C04 | C03 | H2 | 179.1° | 180.0° |
| C04 | C05 | C06 | H4 | 178.6° | 180.0° |
| F19 | C17 | F20 | O18 | 118.3° | 122.7° |
| F19 | C17 | O18 | C02 | 117.2° | 145.9° |
| F20 | C17 | O18 | C02 | 122.6° | 91.4° |
| C17 | O18 | C02 | C03 | 177.8° | 162.6° |
| O18 | C02 | C03 | C04 | 178.6° | 179.9° |
| O18 | C02 | C03 | H2 | 1.4° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | O07 | 177.3° | 180.0° |
| C03 | C04 | O07 | C08 | 122.8° | 75.8° |
| C03 | C04 | C05 | H3 | 179.2° | 180.0° |
| C04 | O07 | C08 | C09 | 139.4° | 174.4° |
| C04 | O07 | C08 | C13 | 43.9° | 5.7° |
| O07 | C04 | C03 | H2 | 2.6° | 0.0° |
| O07 | C04 | C05 | H3 | 2.9° | 0.0° |
| CL14 | C09 | C08 | O07 | 2.9° | 0.0° |
| CL14 | C09 | C08 | C10 | 178.7° | 180.0° |
| CL14 | C09 | C10 | N15 | 0.4° | 0.3° |
| CL14 | C09 | C08 | C13 | 179.8° | 180.0° |
| CL14 | C09 | C10 | C11 | 179.3° | 180.0° |
| O07 | C08 | C09 | C13 | 176.9° | 179.9° |
| O07 | C08 | C09 | C10 | 178.4° | 180.0° |
| O07 | C08 | C13 | C12 | 177.8° | 180.0° |
| O07 | C08 | C13 | H1 | 2.2° | 0.1° |
| C08 | C09 | C10 | N15 | 179.0° | 179.7° |
| C08 | C09 | C10 | C11 | 0.7° | 0.0° |
| C09 | C08 | C13 | C12 | 1.2° | 0.0° |
| C09 | C08 | C13 | H1 | 178.8° | 180.0° |
| C09 | C10 | N15 | C11 | 179.7° | 179.7° |
| C10 | C09 | C08 | C13 | 1.6° | 0.0° |
| C09 | C10 | C11 | C12 | 0.5° | 0.0° |
| C09 | C10 | C11 | N21 | 177.6° | 180.0° |
| C09 | C10 | N15 | H6 | 180.0° | 174.4° |
| C09 | C10 | N15 | H7 | 60.0° | 5.5° |
| N15 | C10 | C11 | C12 | 179.8° | 179.6° |
| N15 | C10 | C11 | N21 | 2.7° | 0.3° |
| C10 | N15 | H6 | H7 | 120.0° | 180.0° |
| C08 | C13 | C12 | H1 | 180.0° | 180.0° |
| C08 | C13 | C12 | C11 | 0.1° | 0.0° |
| C08 | C13 | C12 | H5 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C10 | C11 | C12 | N21 | 177.2° | 180.0° |
| C10 | C11 | N21 | O22 | 4.2° | 37.6° |
| C10 | C11 | N21 | O23 | 177.6° | 142.5° |
| C10 | C11 | C12 | H5 | 179.2° | 180.0° |
| C11 | C10 | N15 | H6 | 0.4° | 5.9° |
| C11 | C10 | N15 | H7 | 120.3° | 174.1° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | N21 | 178.0° | 180.0° |
| C12 | C11 | N21 | O22 | 173.0° | 142.4° |
| C12 | C11 | N21 | O23 | 0.5° | 37.6° |
| C11 | C12 | C13 | H1 | 179.9° | 180.0° |
| C11 | N21 | O22 | O23 | 173.6° | 180.0° |
| N21 | C11 | C12 | H5 | 2.0° | 0.0° |
| H1 | C13 | C12 | H5 | 0.1° | 0.0° |
| H3 | C05 | C06 | H4 | 1.4° | 0.0° |
