XHP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | sing | 1.35Å | 1.45Å | |
| C2 | N1 | doub | 1.31Å | 1.28Å | |
| N2 | C2 | sing | 1.37Å | 1.30Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| N3 | C2 | sing | 1.36Å | 1.36Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | C10 | sing | 1.48Å | 1.47Å | |
| O4 | C4 | doub | 1.22Å | 1.22Å | |
| N5 | C6 | sing | 1.34Å | 1.44Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C6A | doub | 1.34Å | 1.34Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N8 | C7 | sing | 1.47Å | 1.46Å | |
| C9 | N8 | doub | 1.31Å | 1.28Å | |
| C10 | N5 | doub | 1.30Å | 1.27Å | |
| C10 | C9 | sing | 1.48Å | 1.47Å | |
| C6A | H6A | sing | 1.08Å | 1.08Å | |
| C6A | H6AA | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C2 | 123.0° | 121.6° |
| N1 | C9 | N8 | 118.9° | 120.7° |
| N1 | C9 | C10 | 116.3° | 118.5° |
| N1 | C2 | N2 | 119.1° | 118.0° |
| N1 | C2 | N3 | 122.3° | 124.0° |
| C2 | N2 | HN2 | 120.0° | 120.0° |
| C2 | N2 | HN2A | 120.0° | 120.0° |
| N2 | C2 | N3 | 118.5° | 117.9° |
| HN2 | N2 | HN2A | 120.0° | 120.0° |
| C2 | N3 | C4 | 122.7° | 121.4° |
| C2 | N3 | HN3 | 118.7° | 119.4° |
| C4 | N3 | HN3 | 118.7° | 119.3° |
| N3 | C4 | C10 | 118.8° | 117.5° |
| N3 | C4 | O4 | 121.3° | 121.3° |
| C10 | C4 | O4 | 119.9° | 121.3° |
| C4 | C10 | N5 | 122.7° | 120.6° |
| C4 | C10 | C9 | 116.9° | 117.0° |
| N5 | C6 | C7 | 118.5° | 119.0° |
| N5 | C6 | C6A | 119.8° | 120.5° |
| C6 | N5 | C10 | 120.9° | 121.7° |
| C7 | C6 | C6A | 121.7° | 120.5° |
| C6 | C7 | H7 | 107.3° | 107.8° |
| C6 | C7 | H5 | 107.3° | 107.8° |
| C6 | C7 | N8 | 116.1° | 117.8° |
| C6 | C6A | H6A | 120.0° | 120.0° |
| C6 | C6A | H6AA | 120.0° | 120.0° |
| H7 | C7 | H5 | 111.5° | 107.6° |
| H7 | C7 | N8 | 107.3° | 107.8° |
| H5 | C7 | N8 | 107.3° | 107.6° |
| C7 | N8 | C9 | 119.1° | 118.4° |
| N8 | C9 | C10 | 124.8° | 120.7° |
| N5 | C10 | C9 | 120.4° | 122.4° |
| H6A | C6A | H6AA | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N1 | C2 | N2 | 179.3° | 180.0° |
| C9 | N1 | C2 | N3 | 0.8° | 0.0° |
| N1 | C9 | C10 | C4 | 1.4° | 0.0° |
| N1 | C9 | N8 | C7 | 178.8° | 179.9° |
| N1 | C9 | N8 | C10 | 179.9° | 179.9° |
| N1 | C9 | C10 | N5 | 177.8° | 180.0° |
| N1 | C2 | N2 | N3 | 180.0° | 180.0° |
| N1 | C2 | N2 | HN2 | 0.0° | 0.0° |
| N1 | C2 | N2 | HN2A | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| N1 | C2 | N3 | HN3 | 179.9° | 180.0° |
| C2 | N1 | C9 | N8 | 178.6° | 179.9° |
| C2 | N1 | C9 | C10 | 1.5° | 0.0° |
| C2 | N2 | HN2 | HN2A | 180.0° | 180.0° |
| N2 | C2 | N3 | C4 | 179.8° | 180.0° |
| N2 | C2 | N3 | HN3 | 0.2° | 0.0° |
| HN2 | N2 | C2 | N3 | 180.0° | 180.0° |
| HN2A | N2 | C2 | N3 | 0.0° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C10 | 0.2° | 0.0° |
| C2 | N3 | C4 | O4 | 179.6° | 180.0° |
| N3 | C4 | C10 | O4 | 179.8° | 180.0° |
| N3 | C4 | C10 | N5 | 178.5° | 180.0° |
| N3 | C4 | C10 | C9 | 0.6° | 0.0° |
| HN3 | N3 | C4 | C10 | 179.8° | 180.0° |
| HN3 | N3 | C4 | O4 | 0.4° | 0.0° |
| C4 | C10 | N5 | C6 | 178.8° | 180.0° |
| C4 | C10 | C9 | N8 | 178.7° | 179.9° |
| C4 | C10 | N5 | C9 | 179.1° | 180.0° |
| O4 | C4 | C10 | N5 | 1.3° | 0.0° |
| O4 | C4 | C10 | C9 | 179.6° | 180.0° |
| N5 | C6 | C7 | C6A | 179.5° | 180.0° |
| N5 | C6 | C7 | H7 | 116.0° | 122.1° |
| N5 | C6 | C7 | H5 | 124.0° | 122.0° |
| N5 | C6 | C7 | N8 | 4.0° | 0.1° |
| C6 | N5 | C10 | C9 | 2.1° | 0.0° |
| N5 | C6 | C6A | H6A | 0.0° | 0.0° |
| N5 | C6 | C6A | H6AA | 180.0° | 180.0° |
| C6 | C7 | H7 | H5 | 117.2° | 116.0° |
| C6 | C7 | H7 | N8 | 125.5° | 128.2° |
| C6 | C7 | H5 | N8 | 125.5° | 128.0° |
| C6 | C7 | N8 | C9 | 4.1° | 0.2° |
| C7 | C6 | N5 | C10 | 0.9° | 0.0° |
| C7 | C6 | C6A | H6A | 179.6° | 180.0° |
| C7 | C6 | C6A | H6AA | 0.5° | 0.0° |
| C6A | C6 | C7 | H7 | 63.6° | 57.9° |
| C6A | C6 | C7 | H5 | 56.4° | 58.0° |
| C6A | C6 | C7 | N8 | 176.5° | 179.9° |
| C6A | C6 | N5 | C10 | 179.5° | 180.0° |
| C6 | C6A | H6A | H6AA | 180.0° | 180.0° |
| H7 | C7 | H5 | N8 | 117.3° | 115.9° |
| H7 | C7 | N8 | C9 | 115.9° | 122.0° |
| H5 | C7 | N8 | C9 | 124.1° | 122.2° |
| C7 | N8 | C9 | C10 | 1.3° | 0.1° |
| N8 | C9 | C10 | N5 | 2.1° | 0.1° |
