DK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.21Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | doub | 1.21Å | 1.30Å | |
| C2 | C1 | sing | 1.48Å | 1.51Å | |
| C1 | N1 | doub | 1.32Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C10 | sing | 1.33Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
| C10 | C5 | sing | 1.42Å | 1.45Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C8 | CL2 | sing | 1.74Å | 1.71Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | CL1 | sing | 1.74Å | 1.71Å | |
| C6 | C5 | doub | 1.40Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.49Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.25Å | |
| C4 | C3 | doub | 1.38Å | 1.45Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | HO1 | 125.0° | 120.0° |
| O1 | C2 | O2 | 125.0° | 120.1° |
| O1 | C2 | C1 | 121.4° | 119.9° |
| O2 | C2 | C1 | 113.6° | 120.0° |
| C2 | C1 | N1 | 114.6° | 119.2° |
| C2 | C1 | C3 | 124.0° | 119.2° |
| N1 | C1 | C3 | 121.4° | 121.6° |
| C1 | N1 | C10 | 122.2° | 121.6° |
| C1 | C3 | C4 | 121.7° | 119.6° |
| C1 | C3 | H3 | 116.3° | 120.2° |
| N1 | C10 | C9 | 118.2° | 120.9° |
| N1 | C10 | C5 | 119.3° | 120.0° |
| C9 | C10 | C5 | 122.6° | 119.1° |
| C10 | C9 | C8 | 117.5° | 119.8° |
| C10 | C9 | H9 | 122.7° | 120.1° |
| C10 | C5 | C6 | 115.1° | 119.5° |
| C10 | C5 | C4 | 119.1° | 119.2° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| C9 | C8 | CL2 | 119.1° | 119.5° |
| C9 | C8 | C7 | 122.5° | 121.0° |
| CL2 | C8 | C7 | 118.4° | 119.5° |
| C8 | C7 | C6 | 119.7° | 120.8° |
| C8 | C7 | H7 | 121.0° | 119.6° |
| C6 | C7 | H7 | 119.3° | 119.5° |
| C7 | C6 | CL1 | 114.2° | 120.2° |
| C7 | C6 | C5 | 122.6° | 119.7° |
| CL1 | C6 | C5 | 123.1° | 120.2° |
| C6 | C5 | C4 | 125.8° | 121.3° |
| C5 | C4 | O3 | 123.8° | 121.0° |
| C5 | C4 | C3 | 116.3° | 118.0° |
| O3 | C4 | C3 | 119.9° | 121.0° |
| C4 | O3 | HO3 | 123.8° | 106.8° |
| C4 | C3 | H3 | 122.0° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O2 | C1 | 179.9° | 180.0° |
| O1 | C2 | C1 | N1 | 0.1° | 0.2° |
| O1 | C2 | C1 | C3 | 179.9° | 180.0° |
| HO1 | O1 | C2 | O2 | 180.0° | 0.0° |
| HO1 | O1 | C2 | C1 | 0.1° | 180.0° |
| O2 | C2 | C1 | N1 | 180.0° | 179.8° |
| O2 | C2 | C1 | C3 | 0.0° | 0.0° |
| C2 | C1 | N1 | C3 | 179.9° | 179.8° |
| C2 | C1 | N1 | C10 | 179.6° | 179.8° |
| C2 | C1 | C3 | C4 | 179.5° | 180.0° |
| C2 | C1 | C3 | H3 | 0.5° | 0.1° |
| C1 | N1 | C10 | C9 | 179.7° | 179.7° |
| C1 | N1 | C10 | C5 | 0.2° | 0.3° |
| N1 | C1 | C3 | C4 | 0.6° | 0.2° |
| N1 | C1 | C3 | H3 | 179.4° | 179.9° |
| C3 | C1 | N1 | C10 | 0.5° | 0.3° |
| C1 | C3 | C4 | C5 | 0.0° | 0.0° |
| C1 | C3 | C4 | O3 | 179.8° | 180.0° |
| C1 | C3 | C4 | H3 | 180.0° | 179.9° |
| N1 | C10 | C9 | C5 | 179.9° | 179.9° |
| N1 | C10 | C9 | C8 | 179.8° | 179.8° |
| N1 | C10 | C9 | H9 | 0.2° | 0.1° |
| N1 | C10 | C5 | C6 | 179.2° | 179.9° |
| N1 | C10 | C5 | C4 | 0.7° | 0.2° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | CL2 | 179.4° | 179.9° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C10 | C5 | C6 | 0.9° | 0.1° |
| C9 | C10 | C5 | C4 | 179.2° | 179.9° |
| C5 | C10 | C9 | C8 | 0.3° | 0.1° |
| C5 | C10 | C9 | H9 | 179.7° | 180.0° |
| C10 | C5 | C6 | C7 | 0.9° | 0.0° |
| C10 | C5 | C6 | CL1 | 178.8° | 180.0° |
| C10 | C5 | C6 | C4 | 179.8° | 180.0° |
| C10 | C5 | C4 | O3 | 179.2° | 180.0° |
| C10 | C5 | C4 | C3 | 0.6° | 0.0° |
| C9 | C8 | CL2 | C7 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.6° | 0.0° |
| C9 | C8 | C7 | H7 | 179.4° | 180.0° |
| H9 | C9 | C8 | CL2 | 0.7° | 0.0° |
| H9 | C9 | C8 | C7 | 179.5° | 179.9° |
| CL2 | C8 | C7 | C6 | 179.3° | 180.0° |
| CL2 | C8 | C7 | H7 | 0.7° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | CL1 | 179.6° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C6 | CL1 | C5 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 179.3° | 180.0° |
| H7 | C7 | C6 | CL1 | 0.4° | 0.0° |
| H7 | C7 | C6 | C5 | 179.8° | 180.0° |
| CL1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C6 | C5 | C4 | O3 | 1.0° | 0.0° |
| C6 | C5 | C4 | C3 | 179.3° | 180.0° |
| C5 | C4 | O3 | C3 | 179.8° | 180.0° |
| C5 | C4 | O3 | HO3 | 180.0° | 90.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| O3 | C4 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | O3 | HO3 | 0.2° | 90.0° |
