XXB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.47Å | 1.51Å | |
| C1 | O2 | sing | 1.35Å | 1.31Å | |
| N1 | C2 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 134.6° | 120.0° |
| O1 | C1 | O2 | 117.0° | 120.0° |
| C2 | C1 | O2 | 99.3° | 120.0° |
| C1 | C2 | N1 | 128.6° | 126.9° |
| C1 | C2 | C3 | 126.0° | 126.9° |
| C1 | O2 | HO2 | 109.5° | 117.0° |
| C2 | N1 | N2 | 111.0° | 109.6° |
| C2 | N1 | C5 | 134.3° | 125.2° |
| N1 | C2 | C3 | 105.1° | 106.2° |
| N2 | N1 | C5 | 114.7° | 125.2° |
| N1 | N2 | C4 | 106.2° | 110.9° |
| N1 | C5 | C6 | 109.7° | 109.5° |
| N1 | C5 | H5 | 109.4° | 109.5° |
| N1 | C5 | H5A | 109.4° | 109.4° |
| C2 | C3 | C4 | 108.3° | 105.3° |
| C2 | C3 | H3 | 125.9° | 127.4° |
| N2 | C4 | C3 | 109.4° | 107.9° |
| N2 | C4 | H4 | 125.3° | 126.1° |
| C4 | C3 | H3 | 125.8° | 127.3° |
| C3 | C4 | H4 | 125.3° | 126.0° |
| C5 | C6 | C7 | 114.1° | 109.4° |
| C6 | C5 | H5 | 109.4° | 109.5° |
| C6 | C5 | H5A | 109.4° | 109.5° |
| C5 | C6 | H6 | 107.9° | 109.5° |
| C5 | C6 | H6A | 107.9° | 109.5° |
| C6 | C7 | C8 | 109.8° | 109.4° |
| C7 | C6 | H6 | 108.0° | 109.5° |
| C7 | C6 | H6A | 108.0° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C6 | C7 | H7A | 109.4° | 109.5° |
| C8 | C7 | H7 | 109.3° | 109.5° |
| C8 | C7 | H7A | 109.3° | 109.4° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.4° |
| C7 | C8 | H8B | 109.5° | 109.4° |
| H5 | C5 | H5A | 109.6° | 109.4° |
| H6 | C6 | H6A | 110.9° | 109.5° |
| H7 | C7 | H7A | 109.6° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 143.8° | 179.6° |
| O1 | C1 | C2 | N1 | 27.4° | 180.0° |
| O1 | C1 | C2 | C3 | 145.1° | 0.1° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.1° |
| C1 | C2 | N1 | C3 | 173.8° | 179.9° |
| C1 | C2 | N1 | N2 | 175.3° | 179.9° |
| C1 | C2 | N1 | C5 | 5.1° | 0.3° |
| C1 | C2 | C3 | C4 | 175.9° | 179.9° |
| C2 | C1 | O2 | HO2 | 151.8° | 179.7° |
| C1 | C2 | C3 | H3 | 4.1° | 0.1° |
| O2 | C1 | C2 | N1 | 171.2° | 0.3° |
| O2 | C1 | C2 | C3 | 1.3° | 179.8° |
| C2 | N1 | N2 | C5 | 179.7° | 179.8° |
| C2 | N1 | N2 | C4 | 0.5° | 0.0° |
| N1 | C2 | C3 | C4 | 1.9° | 0.0° |
| C2 | N1 | C5 | C6 | 95.0° | 90.0° |
| N1 | C2 | C3 | H3 | 178.1° | 180.0° |
| C2 | N1 | C5 | H5 | 25.0° | 150.0° |
| C2 | N1 | C5 | H5A | 145.1° | 30.0° |
| N2 | N1 | C2 | C3 | 1.5° | 0.0° |
| N1 | N2 | C4 | C3 | 0.8° | 0.0° |
| N2 | N1 | C5 | C6 | 84.7° | 90.3° |
| N1 | N2 | C4 | H4 | 179.2° | 179.9° |
| N2 | N1 | C5 | H5 | 155.3° | 29.8° |
| N2 | N1 | C5 | H5A | 35.3° | 149.7° |
| C5 | N1 | C2 | C3 | 178.9° | 179.8° |
| C5 | N1 | N2 | C4 | 179.8° | 179.8° |
| N1 | C5 | C6 | H5 | 120.0° | 120.1° |
| N1 | C5 | C6 | H5A | 120.0° | 119.9° |
| N1 | C5 | C6 | C7 | 116.1° | 180.0° |
| N1 | C5 | H5 | H5A | 119.9° | 119.9° |
| N1 | C5 | C6 | H6 | 123.9° | 60.0° |
| N1 | C5 | C6 | H6A | 3.9° | 60.0° |
| C2 | C3 | C4 | N2 | 1.7° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 178.3° | 179.9° |
| N2 | C4 | C3 | H4 | 180.0° | 179.9° |
| N2 | C4 | C3 | H3 | 178.3° | 180.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 111.2° | 180.0° |
| C6 | C5 | H5 | H5A | 119.9° | 120.0° |
| C5 | C6 | H6 | H6A | 118.1° | 120.0° |
| C5 | C6 | C7 | H7 | 8.8° | 60.0° |
| C5 | C6 | C7 | H7A | 128.8° | 60.1° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.0° | 119.9° |
| C7 | C6 | C5 | H5 | 3.9° | 60.0° |
| C7 | C6 | C5 | H5A | 124.0° | 60.0° |
| C7 | C6 | H6 | H6A | 118.1° | 120.0° |
| C6 | C7 | H7 | H7A | 119.9° | 120.0° |
| C6 | C7 | C8 | H8 | 180.0° | 60.0° |
| C6 | C7 | C8 | H8A | 60.0° | 60.1° |
| C6 | C7 | C8 | H8B | 60.0° | 179.9° |
| C8 | C7 | C6 | H6 | 128.8° | 60.0° |
| C8 | C7 | C6 | H6A | 8.8° | 60.0° |
| C8 | C7 | H7 | H7A | 119.8° | 120.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 120.0° |
| C7 | C8 | H8A | H8B | 120.0° | 119.9° |
| H3 | C3 | C4 | H4 | 1.7° | 0.1° |
| H5 | C5 | C6 | H6 | 116.1° | 179.9° |
| H5 | C5 | C6 | H6A | 123.9° | 60.1° |
| H5A | C5 | C6 | H6 | 3.9° | 59.9° |
| H5A | C5 | C6 | H6A | 116.1° | 179.9° |
| H6 | C6 | C7 | H7 | 111.2° | 180.0° |
| H6 | C6 | C7 | H7A | 8.8° | 59.9° |
| H6A | C6 | C7 | H7 | 128.8° | 60.0° |
| H6A | C6 | C7 | H7A | 111.2° | 179.9° |
| H7 | C7 | C8 | H8 | 60.0° | NaN° |
| H7 | C7 | C8 | H8A | 180.0° | 60.0° |
| H7 | C7 | C8 | H8B | 60.0° | 59.9° |
| H7A | C7 | C8 | H8 | 60.0° | 60.0° |
| H7A | C7 | C8 | H8A | 60.0° | 180.0° |
| H7A | C7 | C8 | H8B | 180.0° | 60.1° |
| H8 | C8 | H8A | H8B | 120.0° | 120.1° |
