DCO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.35Å | |
| C1 | O2 | sing | 1.35Å | 1.30Å | |
| C1 | C2 | sing | 1.46Å | 1.46Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C4 | doub | 1.34Å | 1.37Å | |
| C3 | P1 | sing | 1.82Å | 1.93Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| P1 | O3 | sing | 1.61Å | 1.63Å | |
| P1 | O4 | sing | 1.61Å | 1.69Å | |
| P1 | O5 | doub | 1.48Å | 1.64Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C4 | CL1 | sing | 1.74Å | 1.71Å | |
| C4 | CL2 | sing | 1.74Å | 1.72Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 118.9° | 119.9° |
| O1 | C1 | C2 | 121.6° | 120.0° |
| O2 | C1 | C2 | 119.3° | 120.1° |
| C1 | O2 | HO2 | 109.5° | 120.1° |
| C1 | C2 | C3 | 117.1° | 119.9° |
| C1 | C2 | C4 | 120.6° | 120.0° |
| C3 | C2 | C4 | 121.8° | 120.1° |
| C2 | C3 | P1 | 114.6° | 109.5° |
| C2 | C3 | H31 | 106.7° | 109.4° |
| C2 | C3 | H32 | 107.8° | 109.6° |
| C2 | C4 | CL1 | 121.0° | 120.0° |
| C2 | C4 | CL2 | 125.8° | 120.0° |
| P1 | C3 | H31 | 106.6° | 109.5° |
| P1 | C3 | H32 | 107.8° | 109.5° |
| C3 | P1 | O3 | 110.1° | 109.6° |
| C3 | P1 | O4 | 100.6° | 109.5° |
| C3 | P1 | O5 | 106.4° | 109.5° |
| H31 | C3 | H32 | 113.5° | 109.4° |
| O3 | P1 | O4 | 112.7° | 109.4° |
| O3 | P1 | O5 | 114.1° | 109.4° |
| P1 | O3 | HO3 | 109.5° | 106.9° |
| O4 | P1 | O5 | 111.9° | 109.4° |
| P1 | O4 | HO4 | 109.5° | 106.8° |
| CL1 | C4 | CL2 | 113.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 176.5° | 180.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
| O1 | C1 | C2 | C3 | 132.2° | 180.0° |
| O1 | C1 | C2 | C4 | 40.0° | 0.0° |
| O2 | C1 | C2 | C3 | 44.2° | 0.0° |
| O2 | C1 | C2 | C4 | 143.6° | 180.0° |
| C2 | C1 | O2 | HO2 | 176.5° | 180.0° |
| C1 | C2 | C3 | C4 | 172.1° | 180.0° |
| C1 | C2 | C3 | P1 | 96.4° | 85.5° |
| C1 | C2 | C3 | H31 | 145.8° | 154.6° |
| C1 | C2 | C3 | H32 | 23.6° | 34.6° |
| C1 | C2 | C4 | CL1 | 0.8° | 174.2° |
| C1 | C2 | C4 | CL2 | 179.6° | 5.9° |
| C2 | C3 | P1 | H31 | 117.7° | 120.0° |
| C2 | C3 | P1 | H32 | 120.0° | 120.2° |
| C2 | C3 | H31 | H32 | 118.6° | 120.0° |
| C2 | C3 | P1 | O3 | 50.0° | 174.8° |
| C2 | C3 | P1 | O4 | 169.1° | 65.2° |
| C2 | C3 | P1 | O5 | 74.2° | 54.8° |
| C3 | C2 | C4 | CL1 | 172.6° | 5.8° |
| C3 | C2 | C4 | CL2 | 8.6° | 174.1° |
| C4 | C2 | C3 | P1 | 91.5° | 94.5° |
| C4 | C2 | C3 | H31 | 26.2° | 25.5° |
| C4 | C2 | C3 | H32 | 148.5° | 145.4° |
| C2 | C4 | CL1 | CL2 | 178.9° | 179.9° |
| P1 | C3 | H31 | H32 | 118.6° | 119.9° |
| C3 | P1 | O3 | O4 | 111.4° | 120.0° |
| C3 | P1 | O3 | O5 | 119.6° | 120.1° |
| C3 | P1 | O4 | O5 | 112.6° | 120.0° |
| C3 | P1 | O3 | HO3 | 67.4° | 180.0° |
| C3 | P1 | O4 | HO4 | 82.4° | 60.1° |
| H31 | C3 | P1 | O3 | 167.8° | 54.8° |
| H31 | C3 | P1 | O4 | 73.2° | 174.9° |
| H31 | C3 | P1 | O5 | 43.6° | 65.2° |
| H32 | C3 | P1 | O3 | 70.0° | 65.0° |
| H32 | C3 | P1 | O4 | 49.1° | 55.0° |
| H32 | C3 | P1 | O5 | 165.8° | 174.9° |
| O3 | P1 | O4 | O5 | 130.2° | 119.9° |
| O3 | P1 | O4 | HO4 | 34.9° | 60.0° |
| O4 | P1 | O3 | HO3 | 178.7° | 59.9° |
| O5 | P1 | O3 | HO3 | 52.3° | 60.0° |
| O5 | P1 | O4 | HO4 | 165.0° | 179.9° |
