XXP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | N7 | doub | 1.23Å | 1.45Å | |
| N7 | C5 | sing | 1.43Å | 1.31Å | |
| N7 | O9 | sing | 1.24Å | 1.25Å | |
| C5 | C4 | sing | 1.45Å | 1.51Å | |
| C5 | C6 | doub | 1.34Å | 1.37Å | |
| C6 | O10 | sing | 1.37Å | 1.33Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | doub | 1.34Å | 1.35Å | |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C3 | C2 | sing | 1.48Å | 1.48Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | O11 | doub | 1.22Å | 1.23Å | |
| C2 | C1 | sing | 1.50Å | 1.49Å | |
| C1 | O12 | doub | 1.21Å | 1.27Å | |
| C1 | O13 | sing | 1.34Å | 1.26Å | |
| O13 | HO13 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | N7 | C5 | 115.7° | 116.9° |
| O8 | N7 | O9 | 125.1° | 126.1° |
| C5 | N7 | O9 | 119.1° | 116.9° |
| N7 | C5 | C4 | 117.4° | 120.6° |
| N7 | C5 | C6 | 106.7° | 112.6° |
| C4 | C5 | C6 | 135.9° | 126.8° |
| C5 | C4 | C3 | 132.8° | 126.8° |
| C5 | C4 | H4 | 113.6° | 114.8° |
| C5 | C6 | O10 | 129.7° | 123.8° |
| C5 | C6 | H6 | 115.1° | 125.2° |
| O10 | C6 | H6 | 115.1° | 111.0° |
| C6 | O10 | HO10 | 109.5° | 110.4° |
| C3 | C4 | H4 | 113.6° | 118.5° |
| C4 | C3 | C2 | 122.8° | 119.7° |
| C4 | C3 | H3 | 118.6° | 123.3° |
| C2 | C3 | H3 | 118.6° | 117.0° |
| C3 | C2 | O11 | 120.5° | 126.0° |
| C3 | C2 | C1 | 119.2° | 116.1° |
| O11 | C2 | C1 | 120.3° | 117.8° |
| C2 | C1 | O12 | 117.5° | 122.2° |
| C2 | C1 | O13 | 119.9° | 109.5° |
| O12 | C1 | O13 | 122.6° | 128.2° |
| C1 | O13 | HO13 | 109.5° | 112.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | N7 | C5 | O9 | 178.4° | 180.0° |
| O8 | N7 | C5 | C4 | 167.3° | 150.0° |
| O8 | N7 | C5 | C6 | 12.3° | 30.0° |
| N7 | C5 | C4 | C6 | 179.5° | 180.0° |
| N7 | C5 | C6 | O10 | 179.7° | 180.0° |
| N7 | C5 | C6 | H6 | 0.3° | 0.1° |
| N7 | C5 | C4 | C3 | 162.5° | 140.0° |
| N7 | C5 | C4 | H4 | 17.5° | 39.9° |
| O9 | N7 | C5 | C4 | 11.0° | 30.1° |
| O9 | N7 | C5 | C6 | 169.3° | 150.0° |
| C4 | C5 | C6 | O10 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C5 | C6 | O10 | H6 | 180.0° | 179.9° |
| C5 | C6 | O10 | HO10 | 47.1° | 141.2° |
| C6 | C5 | C4 | C3 | 17.0° | 40.0° |
| C6 | C5 | C4 | H4 | 163.0° | 140.0° |
| H6 | C6 | O10 | HO10 | 133.0° | 38.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | O11 | 148.7° | 31.4° |
| C4 | C3 | C2 | C1 | 33.9° | 150.0° |
| H4 | C4 | C3 | C2 | 179.3° | 179.9° |
| H4 | C4 | C3 | H3 | 0.7° | 0.0° |
| C3 | C2 | O11 | C1 | 177.4° | 178.6° |
| C3 | C2 | C1 | O12 | 36.9° | 0.1° |
| C3 | C2 | C1 | O13 | 143.8° | 178.7° |
| H3 | C3 | C2 | O11 | 31.3° | 148.6° |
| H3 | C3 | C2 | C1 | 146.1° | 30.0° |
| O11 | C2 | C1 | O12 | 140.5° | 178.7° |
| O11 | C2 | C1 | O13 | 38.8° | 0.0° |
| C2 | C1 | O12 | O13 | 179.3° | 178.4° |
| C2 | C1 | O13 | HO13 | 179.3° | 178.5° |
| O12 | C1 | O13 | HO13 | 0.0° | 0.1° |
