XXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.48Å | 1.40Å | |
| N1 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | O2 | sing | 1.22Å | 1.29Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C5 | C4 | 115.4° | 120.0° |
| O3 | C5 | H1 | 122.3° | 120.0° |
| C5 | C4 | C6 | 116.7° | 120.2° |
| C5 | C4 | C3 | 123.7° | 120.1° |
| C4 | C5 | H1 | 122.3° | 120.0° |
| C6 | C4 | C3 | 119.6° | 119.7° |
| C4 | C6 | C7 | 121.6° | 119.8° |
| C4 | C6 | H2 | 119.2° | 120.1° |
| C4 | C3 | C2 | 117.8° | 119.8° |
| C4 | C3 | H4 | 121.1° | 120.1° |
| C6 | C7 | C1 | 119.7° | 120.2° |
| C7 | C6 | H2 | 119.2° | 120.1° |
| C6 | C7 | H3 | 120.1° | 119.9° |
| C3 | C2 | C1 | 121.2° | 120.2° |
| C2 | C3 | H4 | 121.1° | 120.1° |
| C3 | C2 | H5 | 119.4° | 119.9° |
| C7 | C1 | C2 | 120.0° | 120.3° |
| C7 | C1 | N1 | 119.2° | 119.8° |
| C1 | C7 | H3 | 120.1° | 119.9° |
| C2 | C1 | N1 | 120.8° | 119.9° |
| C1 | C2 | H5 | 119.4° | 119.9° |
| C1 | N1 | O1 | 112.5° | 120.1° |
| C1 | N1 | O2 | 126.5° | 120.0° |
| O1 | N1 | O2 | 120.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C5 | C4 | H1 | 180.0° | 179.9° |
| O3 | C5 | C4 | C6 | 3.2° | 180.0° |
| O3 | C5 | C4 | C3 | 176.2° | 0.2° |
| C5 | C4 | C6 | C3 | 179.4° | 179.8° |
| C5 | C4 | C6 | C7 | 179.7° | 179.7° |
| C5 | C4 | C3 | C2 | 178.9° | 179.8° |
| C5 | C4 | C6 | H2 | 0.3° | 0.2° |
| C5 | C4 | C3 | H4 | 1.1° | 0.2° |
| C4 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C6 | C7 | C1 | 1.6° | 0.1° |
| C6 | C4 | C5 | H1 | 176.8° | 0.1° |
| C4 | C6 | C7 | H3 | 178.4° | 180.0° |
| C6 | C4 | C3 | H4 | 179.6° | 180.0° |
| C3 | C4 | C6 | C7 | 0.3° | 0.1° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H1 | 3.8° | 179.8° |
| C3 | C4 | C6 | H2 | 179.7° | 180.0° |
| C4 | C3 | C2 | H5 | 179.9° | 179.9° |
| C6 | C7 | C1 | H3 | 180.0° | 179.9° |
| C6 | C7 | C1 | C2 | 2.1° | 0.0° |
| C6 | C7 | C1 | N1 | 178.7° | 179.9° |
| C3 | C2 | C1 | C7 | 1.4° | 0.0° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | N1 | 179.5° | 180.0° |
| C7 | C1 | C2 | N1 | 179.1° | 180.0° |
| C7 | C1 | N1 | O1 | 178.6° | 0.0° |
| C7 | C1 | N1 | O2 | 2.4° | 180.0° |
| C1 | C7 | C6 | H2 | 178.4° | 180.0° |
| C7 | C1 | C2 | H5 | 178.6° | 179.9° |
| C2 | C1 | N1 | O1 | 2.3° | 180.0° |
| C2 | C1 | N1 | O2 | 178.5° | 0.0° |
| C2 | C1 | C7 | H3 | 177.9° | 180.0° |
| C1 | C2 | C3 | H4 | 179.9° | 180.0° |
| C1 | N1 | O1 | O2 | 176.4° | 180.0° |
| N1 | C1 | C7 | H3 | 1.2° | 0.0° |
| N1 | C1 | C2 | H5 | 0.5° | 0.1° |
| H2 | C6 | C7 | H3 | 1.6° | 0.1° |
| H4 | C3 | C2 | H5 | 0.1° | 0.0° |
