X04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.48Å | 1.58Å | |
| P | OP2 | sing | 1.61Å | 1.62Å | |
| P | OP3 | sing | 1.61Å | 1.52Å | |
| P | OP4 | sing | 1.61Å | 1.63Å | |
| OP2 | HP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HP3 | sing | 0.97Å | 0.95Å | |
| OP4 | C5A | sing | 1.43Å | 1.41Å | |
| C5A | C5 | sing | 1.51Å | 1.52Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.34Å | |
| C6 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.11Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.36Å | 1.32Å | |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.47Å | 1.51Å | |
| C4A | O1 | doub | 1.21Å | 1.43Å | |
| C4A | H4A | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 122.1° | 109.5° |
| OP1 | P | OP3 | 109.0° | 109.5° |
| OP1 | P | OP4 | 106.6° | 109.5° |
| OP2 | P | OP3 | 115.3° | 109.4° |
| OP2 | P | OP4 | 105.8° | 109.5° |
| P | OP2 | HP2 | 122.2° | 106.8° |
| OP3 | P | OP4 | 93.7° | 109.4° |
| P | OP3 | HP3 | 108.9° | 106.9° |
| P | OP4 | C5A | 119.4° | 106.8° |
| OP4 | C5A | C5 | 120.5° | 109.5° |
| OP4 | C5A | H5A1 | 108.3° | 109.5° |
| OP4 | C5A | H5A2 | 108.2° | 109.5° |
| C5 | C5A | H5A1 | 108.3° | 109.5° |
| C5 | C5A | H5A2 | 108.3° | 109.5° |
| C5A | C5 | C6 | 119.8° | 120.5° |
| C5A | C5 | C4 | 122.5° | 120.5° |
| H5A1 | C5A | H5A2 | 101.6° | 109.5° |
| C6 | C5 | C4 | 117.6° | 118.9° |
| C5 | C6 | N2 | 121.9° | 119.5° |
| C5 | C6 | N1 | 121.2° | 120.9° |
| C5 | C4 | C3 | 120.5° | 118.1° |
| C5 | C4 | C4A | 121.2° | 121.0° |
| N2 | C6 | N1 | 116.9° | 119.5° |
| C6 | N2 | HN21 | 121.9° | 120.0° |
| C6 | N2 | HN22 | 107.8° | 120.0° |
| C6 | N1 | C2 | 121.5° | 122.1° |
| HN21 | N2 | HN22 | 107.7° | 120.0° |
| N1 | C2 | C2A | 120.4° | 119.5° |
| N1 | C2 | C3 | 119.0° | 120.9° |
| C2A | C2 | C3 | 120.7° | 119.6° |
| C2 | C2A | H2A1 | 120.3° | 109.4° |
| C2 | C2A | H2A2 | 108.3° | 109.4° |
| C2 | C2A | H2A3 | 108.3° | 109.5° |
| C2 | C3 | O3 | 120.1° | 120.5° |
| C2 | C3 | C4 | 120.2° | 119.0° |
| H2A1 | C2A | H2A2 | 108.4° | 109.5° |
| H2A1 | C2A | H2A3 | 108.4° | 109.5° |
| H2A2 | C2A | H2A3 | 101.6° | 109.5° |
| O3 | C3 | C4 | 119.7° | 120.5° |
| C3 | O3 | HO3 | 120.1° | 106.8° |
| C3 | C4 | C4A | 118.3° | 120.9° |
| C4 | C4A | O1 | 112.0° | 120.0° |
| C4 | C4A | H4A | 126.3° | 120.0° |
| O1 | C4A | H4A | 121.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | OP3 | 136.2° | 120.0° |
| OP1 | P | OP2 | OP4 | 121.9° | 120.1° |
| OP1 | P | OP3 | OP4 | 108.9° | 120.1° |
| OP1 | P | OP2 | HP2 | 180.0° | 60.0° |
| OP1 | P | OP3 | HP3 | 180.0° | 180.0° |
| OP1 | P | OP4 | C5A | 36.9° | 60.0° |
| OP2 | P | OP3 | OP4 | 109.4° | 119.9° |
| OP2 | P | OP3 | HP3 | 38.3° | 60.0° |
| OP2 | P | OP4 | C5A | 168.3° | 180.0° |
| OP3 | P | OP2 | HP2 | 43.8° | 60.0° |
| OP3 | P | OP4 | C5A | 74.1° | 60.1° |
| OP4 | P | OP2 | HP2 | 58.1° | 180.0° |
| OP4 | P | OP3 | HP3 | 71.1° | 59.9° |
| P | OP4 | C5A | C5 | 168.4° | 180.0° |
| P | OP4 | C5A | H5A1 | 43.1° | 60.0° |
| P | OP4 | C5A | H5A2 | 66.3° | 60.0° |
| OP4 | C5A | C5 | H5A1 | 125.3° | 120.0° |
| OP4 | C5A | C5 | H5A2 | 125.3° | 120.0° |
| OP4 | C5A | H5A1 | H5A2 | 113.8° | 120.0° |
| OP4 | C5A | C5 | C6 | 112.5° | 90.1° |
| OP4 | C5A | C5 | C4 | 71.4° | 90.0° |
| C5 | C5A | H5A1 | H5A2 | 113.9° | 120.0° |
| C5A | C5 | C6 | C4 | 176.2° | 179.9° |
| C5A | C5 | C6 | N2 | 3.8° | 0.1° |
| C5A | C5 | C6 | N1 | 176.9° | 180.0° |
| C5A | C5 | C4 | C3 | 176.5° | 179.8° |
| C5A | C5 | C4 | C4A | 3.1° | 0.1° |
| H5A1 | C5A | C5 | C6 | 122.2° | 149.9° |
| H5A1 | C5A | C5 | C4 | 53.9° | 30.0° |
| H5A2 | C5A | C5 | C6 | 12.8° | 30.0° |
| H5A2 | C5A | C5 | C4 | 163.3° | 150.0° |
| C5 | C6 | N2 | N1 | 179.3° | 179.9° |
| C5 | C6 | N2 | HN21 | 180.0° | 180.0° |
| C5 | C6 | N2 | HN22 | 54.7° | 0.2° |
| C5 | C6 | N1 | C2 | 0.6° | 0.1° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C6 | C5 | C4 | C4A | 179.3° | 180.0° |
| C4 | C5 | C6 | N2 | 179.9° | 180.0° |
| C4 | C5 | C6 | N1 | 0.6° | 0.1° |
| C5 | C4 | C3 | C2 | 0.0° | 0.5° |
| C5 | C4 | C3 | O3 | 179.7° | 179.9° |
| C5 | C4 | C3 | C4A | 179.6° | 179.7° |
| C5 | C4 | C4A | O1 | 78.7° | 180.0° |
| C5 | C4 | C4A | H4A | 101.3° | 0.1° |
| C6 | N2 | HN21 | HN22 | 125.3° | 179.9° |
| N2 | C6 | N1 | C2 | 179.9° | 180.0° |
| N1 | C6 | N2 | HN21 | 0.6° | 0.1° |
| N1 | C6 | N2 | HN22 | 124.6° | 179.9° |
| C6 | N1 | C2 | C2A | 178.8° | 180.0° |
| C6 | N1 | C2 | C3 | 0.2° | 0.3° |
| N1 | C2 | C2A | C3 | 178.5° | 179.7° |
| N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
| N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
| N1 | C2 | C2A | H2A3 | 54.7° | 29.9° |
| N1 | C2 | C3 | O3 | 179.7° | 179.9° |
| N1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.2° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 113.9° | 120.0° |
| C2A | C2 | C3 | O3 | 1.2° | 0.2° |
| C2A | C2 | C3 | C4 | 178.5° | 179.8° |
| C3 | C2 | C2A | H2A1 | 1.5° | 90.3° |
| C3 | C2 | C2A | H2A2 | 126.8° | 29.7° |
| C3 | C2 | C2A | H2A3 | 123.8° | 149.7° |
| C2 | C3 | O3 | C4 | 179.6° | 179.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.5° |
| C2 | C3 | C4 | C4A | 179.6° | 179.8° |
| H2A1 | C2A | H2A2 | H2A3 | 114.0° | 120.0° |
| O3 | C3 | C4 | C4A | 0.8° | 0.2° |
| C4 | C3 | O3 | HO3 | 0.4° | 90.0° |
| C3 | C4 | C4A | O1 | 101.7° | 0.3° |
| C3 | C4 | C4A | H4A | 78.3° | 179.8° |
| C4 | C4A | O1 | H4A | 180.0° | 179.9° |
