CBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P1 | sing | 1.61Å | 1.55Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| P1 | O2 | doub | 1.48Å | 1.45Å | |
| P1 | O3 | sing | 1.61Å | 1.55Å | |
| P1 | C1 | sing | 1.82Å | 1.82Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| C1 | P2 | sing | 1.82Å | 1.82Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.39Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | doub | 1.32Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | CL1 | sing | 1.74Å | 1.72Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| P2 | O4 | doub | 1.48Å | 1.55Å | |
| P2 | O5 | sing | 1.61Å | 1.45Å | |
| P2 | O6 | sing | 1.61Å | 1.54Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | O1 | HO1 | 109.5° | 106.9° |
| O1 | P1 | O2 | 110.4° | 109.4° |
| O1 | P1 | O3 | 109.6° | 109.5° |
| O1 | P1 | C1 | 109.9° | 109.5° |
| O2 | P1 | O3 | 104.7° | 109.4° |
| O2 | P1 | C1 | 111.3° | 109.5° |
| O3 | P1 | C1 | 110.8° | 109.5° |
| P1 | O3 | HO3 | 109.5° | 106.7° |
| P1 | C1 | N1 | 111.5° | 109.5° |
| P1 | C1 | P2 | 111.0° | 109.4° |
| P1 | C1 | H1 | 106.5° | 109.5° |
| N1 | C1 | P2 | 107.7° | 109.5° |
| N1 | C1 | H1 | 109.9° | 109.5° |
| C1 | N1 | C2 | 124.1° | 120.0° |
| C1 | N1 | HN1 | 117.9° | 120.0° |
| P2 | C1 | H1 | 110.4° | 109.4° |
| C1 | P2 | O4 | 110.6° | 109.4° |
| C1 | P2 | O5 | 110.5° | 109.5° |
| C1 | P2 | O6 | 110.7° | 109.5° |
| C2 | N1 | HN1 | 118.0° | 120.1° |
| N1 | C2 | N2 | 118.1° | 119.6° |
| N1 | C2 | C6 | 122.3° | 119.7° |
| N2 | C2 | C6 | 119.5° | 120.6° |
| C2 | N2 | C3 | 121.3° | 121.6° |
| C2 | C6 | C5 | 119.3° | 119.1° |
| C2 | C6 | H6 | 120.3° | 120.4° |
| N2 | C3 | C4 | 118.3° | 120.8° |
| N2 | C3 | H3 | 120.9° | 119.6° |
| C4 | C3 | H3 | 120.9° | 119.6° |
| C3 | C4 | CL1 | 118.6° | 120.3° |
| C3 | C4 | C5 | 122.0° | 119.3° |
| CL1 | C4 | C5 | 119.3° | 120.4° |
| C4 | C5 | C6 | 119.6° | 118.5° |
| C4 | C5 | H5 | 120.2° | 120.7° |
| C6 | C5 | H5 | 120.2° | 120.8° |
| C5 | C6 | H6 | 120.4° | 120.5° |
| O4 | P2 | O5 | 110.7° | 109.5° |
| O4 | P2 | O6 | 112.0° | 109.5° |
| O5 | P2 | O6 | 102.1° | 109.5° |
| P2 | O5 | HO5 | 109.5° | 106.8° |
| P2 | O6 | HO6 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P1 | O2 | O3 | 117.9° | 119.9° |
| O1 | P1 | O2 | C1 | 122.3° | 120.1° |
| O1 | P1 | O3 | C1 | 121.4° | 120.1° |
| O1 | P1 | O3 | HO3 | 178.5° | 60.0° |
| O1 | P1 | C1 | N1 | 179.8° | 180.0° |
| O1 | P1 | C1 | P2 | 59.8° | 60.0° |
| O1 | P1 | C1 | H1 | 60.3° | 60.0° |
| HO1 | O1 | P1 | O2 | 116.9° | 60.0° |
| HO1 | O1 | P1 | O3 | 2.1° | 60.0° |
| HO1 | O1 | P1 | C1 | 119.9° | 180.0° |
| O2 | P1 | O3 | C1 | 120.1° | 120.0° |
| O2 | P1 | O3 | HO3 | 60.0° | 180.0° |
| O2 | P1 | C1 | N1 | 57.2° | 60.0° |
| O2 | P1 | C1 | P2 | 62.9° | 60.0° |
| O2 | P1 | C1 | H1 | 177.0° | 180.0° |
| O3 | P1 | C1 | N1 | 58.9° | 60.0° |
| O3 | P1 | C1 | P2 | 178.9° | 180.0° |
| O3 | P1 | C1 | H1 | 60.9° | 60.0° |
| C1 | P1 | O3 | HO3 | 60.1° | 60.0° |
| P1 | C1 | N1 | P2 | 122.0° | 120.0° |
| P1 | C1 | N1 | H1 | 117.8° | 120.0° |
| P1 | C1 | P2 | H1 | 117.8° | 120.0° |
| P1 | C1 | N1 | C2 | 97.9° | 150.0° |
| P1 | C1 | N1 | HN1 | 82.1° | 30.0° |
| P1 | C1 | P2 | O4 | 56.8° | 180.0° |
| P1 | C1 | P2 | O5 | 179.7° | 60.0° |
| P1 | C1 | P2 | O6 | 67.9° | 60.0° |
| N1 | C1 | P2 | H1 | 119.9° | 120.0° |
| C1 | N1 | C2 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C2 | N2 | 179.3° | 179.7° |
| C1 | N1 | C2 | C6 | 0.5° | 0.0° |
| N1 | C1 | P2 | O4 | 179.1° | 60.0° |
| N1 | C1 | P2 | O5 | 58.0° | 60.0° |
| N1 | C1 | P2 | O6 | 54.4° | 180.0° |
| P2 | C1 | N1 | C2 | 140.1° | 90.0° |
| P2 | C1 | N1 | HN1 | 39.9° | 90.0° |
| C1 | P2 | O4 | O5 | 122.8° | 120.0° |
| C1 | P2 | O4 | O6 | 124.0° | 120.0° |
| C1 | P2 | O5 | O6 | 117.8° | 120.1° |
| C1 | P2 | O5 | HO5 | 141.0° | 179.9° |
| C1 | P2 | O6 | HO6 | 40.2° | 60.0° |
| H1 | C1 | N1 | C2 | 19.9° | 30.0° |
| H1 | C1 | N1 | HN1 | 160.1° | 150.0° |
| H1 | C1 | P2 | O4 | 61.0° | 60.0° |
| H1 | C1 | P2 | O5 | 61.9° | 180.0° |
| H1 | C1 | P2 | O6 | 174.3° | 60.0° |
| N1 | C2 | N2 | C6 | 179.9° | 179.7° |
| N1 | C2 | N2 | C3 | 179.7° | 179.8° |
| N1 | C2 | C6 | C5 | 179.8° | 180.0° |
| N1 | C2 | C6 | H6 | 0.3° | 0.1° |
| HN1 | N1 | C2 | N2 | 0.7° | 0.3° |
| HN1 | N1 | C2 | C6 | 179.4° | 180.0° |
| C2 | N2 | C3 | C4 | 0.2° | 0.5° |
| C2 | N2 | C3 | H3 | 179.9° | 179.7° |
| N2 | C2 | C6 | C5 | 0.1° | 0.3° |
| N2 | C2 | C6 | H6 | 179.9° | 179.8° |
| C6 | C2 | N2 | C3 | 0.1° | 0.5° |
| C2 | C6 | C5 | C4 | 0.2° | 0.0° |
| C2 | C6 | C5 | H6 | 180.0° | 179.9° |
| C2 | C6 | C5 | H5 | 179.8° | 180.0° |
| N2 | C3 | C4 | H3 | 180.0° | 179.8° |
| N2 | C3 | C4 | CL1 | 176.7° | 179.7° |
| N2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C3 | C4 | CL1 | C5 | 177.2° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.5° | 179.9° |
| H3 | C3 | C4 | CL1 | 3.3° | 0.1° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| CL1 | C4 | C5 | C6 | 176.7° | 180.0° |
| CL1 | C4 | C5 | H5 | 3.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| O4 | P2 | O5 | O6 | 119.3° | 120.0° |
| O4 | P2 | O5 | HO5 | 18.2° | 60.0° |
| O4 | P2 | O6 | HO6 | 164.1° | 180.0° |
| O5 | P2 | O6 | HO6 | 77.4° | 60.0° |
| O6 | P2 | O5 | HO5 | 101.1° | 60.0° |
