PXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP4 | C5A | sing | 1.43Å | 1.42Å | |
| OP4 | HP4 | sing | 0.97Å | 0.95Å | |
| C5A | C5 | sing | 1.51Å | 1.54Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.46Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | C2 | doub | 1.32Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.53Å | |
| C3 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.40Å | |
| C4 | C4A | sing | 1.47Å | 1.53Å | |
| C4A | O4A | doub | 1.21Å | 1.24Å | |
| C4A | H4A | sing | 1.08Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2A | H2A1 | sing | 1.09Å | 1.12Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5A | OP4 | HP4 | 112.1° | 106.8° |
| OP4 | C5A | C5 | 112.1° | 109.6° |
| OP4 | C5A | H5A1 | 111.2° | 109.4° |
| OP4 | C5A | H5A2 | 111.3° | 109.5° |
| C5 | C5A | H5A1 | 111.2° | 109.4° |
| C5 | C5A | H5A2 | 111.2° | 109.5° |
| C5A | C5 | C6 | 120.8° | 120.5° |
| C5A | C5 | C4 | 119.5° | 120.6° |
| H5A1 | C5A | H5A2 | 99.1° | 109.4° |
| C6 | C5 | C4 | 119.7° | 119.0° |
| C5 | C6 | N1 | 119.6° | 121.1° |
| C5 | C6 | H6 | 120.3° | 119.4° |
| C5 | C4 | C3 | 120.1° | 118.1° |
| C5 | C4 | C4A | 118.6° | 120.9° |
| N1 | C6 | H6 | 120.1° | 119.5° |
| C6 | N1 | C2 | 121.4° | 122.2° |
| N1 | C2 | C3 | 120.1° | 120.8° |
| N1 | C2 | C2A | 119.6° | 119.6° |
| C3 | C2 | C2A | 120.3° | 119.6° |
| C2 | C3 | C4 | 119.1° | 118.8° |
| C2 | C3 | O3 | 119.7° | 120.6° |
| C2 | C2A | H2A1 | 108.6° | 109.4° |
| C2 | C2A | H2A2 | 119.6° | 109.5° |
| C2 | C2A | H2A3 | 108.6° | 109.5° |
| C4 | C3 | O3 | 121.2° | 120.6° |
| C3 | C4 | C4A | 121.3° | 121.0° |
| C3 | O3 | HO3 | 119.8° | 106.8° |
| C4 | C4A | O4A | 117.5° | 120.0° |
| C4 | C4A | H4A | 131.0° | 120.0° |
| O4A | C4A | H4A | 111.4° | 120.0° |
| H2A1 | C2A | H2A2 | 108.6° | 109.5° |
| H2A1 | C2A | H2A3 | 101.4° | 109.4° |
| H2A2 | C2A | H2A3 | 108.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP4 | C5A | C5 | H5A1 | 125.2° | 120.0° |
| OP4 | C5A | C5 | H5A2 | 125.3° | 120.1° |
| OP4 | C5A | H5A1 | H5A2 | 117.1° | 120.0° |
| OP4 | C5A | C5 | C6 | 4.4° | 0.1° |
| OP4 | C5A | C5 | C4 | 176.0° | 180.0° |
| HP4 | OP4 | C5A | C5 | 180.0° | 180.0° |
| HP4 | OP4 | C5A | H5A1 | 54.8° | 60.0° |
| HP4 | OP4 | C5A | H5A2 | 54.7° | 60.0° |
| C5 | C5A | H5A1 | H5A2 | 117.1° | 119.9° |
| C5A | C5 | C6 | C4 | 179.6° | 180.0° |
| C5A | C5 | C6 | N1 | 179.8° | 180.0° |
| C5A | C5 | C6 | H6 | 0.2° | 0.0° |
| C5A | C5 | C4 | C3 | 179.8° | 179.7° |
| C5A | C5 | C4 | C4A | 0.4° | 0.0° |
| H5A1 | C5A | C5 | C6 | 120.8° | 120.0° |
| H5A1 | C5A | C5 | C4 | 58.8° | 60.0° |
| H5A2 | C5A | C5 | C6 | 129.7° | 120.1° |
| H5A2 | C5A | C5 | C4 | 50.7° | 59.9° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.3° |
| C6 | C5 | C4 | C4A | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.6° |
| C5 | C4 | C3 | C4A | 179.4° | 179.7° |
| C5 | C4 | C3 | O3 | 179.7° | 180.0° |
| C5 | C4 | C4A | O4A | 179.7° | 179.9° |
| C5 | C4 | C4A | H4A | 0.3° | 0.0° |
| C6 | N1 | C2 | C3 | 0.4° | 0.3° |
| C6 | N1 | C2 | C2A | 179.8° | 180.0° |
| H6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N1 | C2 | C3 | C2A | 179.7° | 179.7° |
| N1 | C2 | C3 | C4 | 0.9° | 0.6° |
| N1 | C2 | C3 | O3 | 179.7° | 180.0° |
| N1 | C2 | C2A | H2A1 | 54.8° | 90.0° |
| N1 | C2 | C2A | H2A2 | 180.0° | 150.0° |
| N1 | C2 | C2A | H2A3 | 54.7° | 29.9° |
| C2 | C3 | C4 | O3 | 179.4° | 179.4° |
| C2 | C3 | C4 | C4A | 179.7° | 179.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.6° |
| C3 | C2 | C2A | H2A1 | 125.0° | 90.3° |
| C3 | C2 | C2A | H2A2 | 0.3° | 29.7° |
| C3 | C2 | C2A | H2A3 | 125.5° | 149.8° |
| C2A | C2 | C3 | C4 | 179.4° | 179.7° |
| C2A | C2 | C3 | O3 | 0.0° | 0.3° |
| C2 | C2A | H2A1 | H2A2 | 131.5° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 114.3° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 125.2° | 120.1° |
| C3 | C4 | C4A | O4A | 0.3° | 0.3° |
| C3 | C4 | C4A | H4A | 179.7° | 179.7° |
| C4 | C3 | O3 | HO3 | 0.6° | 90.0° |
| O3 | C3 | C4 | C4A | 0.3° | 0.3° |
| C4 | C4A | O4A | H4A | 180.0° | 179.9° |
| H2A1 | C2A | H2A2 | H2A3 | 109.5° | 119.9° |
