HBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C2B | sing | 1.43Å | 1.44Å | |
| C1B | O1B | sing | 1.36Å | 1.36Å | |
| C1B | C4B | doub | 1.39Å | 1.39Å | Aromatic |
| C1B | C8B | sing | 1.38Å | 1.39Å | Aromatic |
| O1B | C2B | sing | 1.43Å | 1.44Å | |
| C2B | C3B | sing | 1.51Å | 1.53Å | |
| C3B | N3B | sing | 1.35Å | 1.47Å | |
| C3B | O3B | doub | 1.21Å | 1.43Å | |
| N3B | C4B | sing | 1.40Å | 1.33Å | |
| N3B | OHB | sing | 1.42Å | 1.46Å | |
| C4B | C5B | sing | 1.39Å | 1.39Å | Aromatic |
| C5B | C6B | doub | 1.38Å | 1.39Å | Aromatic |
| C6B | C7B | sing | 1.39Å | 1.39Å | Aromatic |
| C7B | O7B | sing | 1.36Å | 1.36Å | |
| C7B | C8B | doub | 1.39Å | 1.39Å | Aromatic |
| O7B | C9B | sing | 1.43Å | 1.43Å | |
| O1A | HO1A | sing | 0.97Å | 0.95Å | |
| C2B | H2B | sing | 1.09Å | 1.10Å | |
| C5B | H5B | sing | 1.08Å | 1.08Å | |
| C6B | H6B | sing | 1.08Å | 1.08Å | |
| C8B | H8B | sing | 1.08Å | 1.08Å | |
| C9B | H9B | sing | 1.09Å | 1.10Å | |
| C9B | H9BA | sing | 1.09Å | 1.10Å | |
| C9B | H9BB | sing | 1.09Å | 1.10Å | |
| OHB | HOHB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C2B | O1B | 108.4° | 109.4° |
| O1A | C2B | C3B | 109.5° | 109.4° |
| C2B | O1A | HO1A | 109.5° | 114.0° |
| O1A | C2B | H2B | 111.9° | 109.4° |
| O1B | C1B | C4B | 119.1° | 119.5° |
| O1B | C1B | C8B | 121.0° | 120.6° |
| C1B | O1B | C2B | 112.9° | 116.7° |
| C4B | C1B | C8B | 119.9° | 120.0° |
| C1B | C4B | N3B | 118.1° | 119.3° |
| C1B | C4B | C5B | 120.4° | 120.1° |
| C1B | C8B | C7B | 120.0° | 119.8° |
| C1B | C8B | H8B | 120.0° | 120.1° |
| O1B | C2B | C3B | 114.2° | 109.7° |
| O1B | C2B | H2B | 107.0° | 109.4° |
| C2B | C3B | N3B | 112.3° | 119.7° |
| C2B | C3B | O3B | 109.5° | 120.1° |
| C3B | C2B | H2B | 105.8° | 109.5° |
| N3B | C3B | O3B | 108.9° | 120.1° |
| C3B | N3B | C4B | 110.7° | 119.0° |
| C3B | N3B | OHB | 108.9° | 120.5° |
| C4B | N3B | OHB | 109.7° | 120.5° |
| N3B | C4B | C5B | 121.3° | 120.6° |
| N3B | OHB | HOHB | 109.5° | 114.0° |
| C4B | C5B | C6B | 119.6° | 119.9° |
| C4B | C5B | H5B | 120.2° | 120.1° |
| C5B | C6B | C7B | 120.3° | 120.1° |
| C6B | C5B | H5B | 120.2° | 120.0° |
| C5B | C6B | H6B | 119.9° | 120.0° |
| C6B | C7B | O7B | 119.5° | 119.9° |
| C6B | C7B | C8B | 119.9° | 120.2° |
| C7B | C6B | H6B | 119.9° | 119.9° |
| O7B | C7B | C8B | 120.5° | 119.9° |
| C7B | O7B | C9B | 110.9° | 117.0° |
| C7B | C8B | H8B | 120.0° | 120.1° |
| O7B | C9B | H9B | 109.5° | 109.4° |
| O7B | C9B | H9BA | 109.4° | 109.5° |
| O7B | C9B | H9BB | 109.5° | 109.5° |
| H9B | C9B | H9BA | 109.5° | 109.4° |
| H9B | C9B | H9BB | 109.5° | 109.4° |
| H9BA | C9B | H9BB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C2B | O1B | C1B | 161.5° | 166.5° |
| O1A | C2B | O1B | C3B | 122.4° | 120.0° |
| O1A | C2B | O1B | H2B | 120.8° | 119.9° |
| O1A | C2B | C3B | H2B | 120.8° | 119.9° |
| O1A | C2B | C3B | N3B | 119.7° | 151.4° |
| O1A | C2B | C3B | O3B | 1.4° | 28.6° |
| O1B | C1B | C4B | C8B | 178.5° | 179.6° |
| C1B | O1B | C2B | C3B | 39.1° | 46.4° |
| O1B | C1B | C4B | N3B | 8.0° | 0.2° |
| O1B | C1B | C4B | C5B | 177.8° | 179.9° |
| O1B | C1B | C8B | C7B | 178.0° | 179.8° |
| C1B | O1B | C2B | H2B | 77.7° | 73.6° |
| O1B | C1B | C8B | H8B | 2.0° | 0.2° |
| C4B | C1B | O1B | C2B | 39.0° | 32.7° |
| C1B | C4B | N3B | C3B | 51.3° | 15.6° |
| C1B | C4B | N3B | C5B | 174.2° | 179.9° |
| C1B | C4B | N3B | OHB | 171.5° | 164.5° |
| C1B | C4B | C5B | C6B | 0.5° | 0.0° |
| C4B | C1B | C8B | C7B | 0.5° | 0.6° |
| C1B | C4B | C5B | H5B | 179.4° | 180.0° |
| C4B | C1B | C8B | H8B | 179.5° | 179.8° |
| C8B | C1B | O1B | C2B | 139.4° | 146.9° |
| C8B | C1B | C4B | N3B | 173.5° | 179.8° |
| C8B | C1B | C4B | C5B | 0.7° | 0.3° |
| C1B | C8B | C7B | C6B | 0.0° | 0.6° |
| C1B | C8B | C7B | O7B | 179.4° | 179.7° |
| C1B | C8B | C7B | H8B | 180.0° | 179.6° |
| O1B | C2B | C3B | H2B | 117.5° | 120.0° |
| O1B | C2B | C3B | N3B | 2.0° | 31.4° |
| O1B | C2B | C3B | O3B | 123.2° | 148.6° |
| O1B | C2B | O1A | HO1A | 126.0° | 59.9° |
| C2B | C3B | N3B | O3B | 121.4° | 180.0° |
| C2B | C3B | N3B | C4B | 46.1° | 1.7° |
| C2B | C3B | N3B | OHB | 166.7° | 178.2° |
| C3B | C2B | O1A | HO1A | 0.8° | 179.9° |
| C3B | N3B | C4B | OHB | 120.2° | 179.9° |
| C3B | N3B | C4B | C5B | 134.5° | 164.5° |
| N3B | C3B | C2B | H2B | 119.5° | 88.7° |
| C3B | N3B | OHB | HOHB | 33.2° | 0.0° |
| O3B | C3B | N3B | C4B | 167.5° | 178.3° |
| O3B | C3B | N3B | OHB | 71.9° | 1.8° |
| O3B | C3B | C2B | H2B | 119.4° | 91.4° |
| N3B | C4B | C5B | C6B | 173.5° | 179.9° |
| N3B | C4B | C5B | H5B | 6.5° | 0.1° |
| C4B | N3B | OHB | HOHB | 154.4° | 179.9° |
| OHB | N3B | C4B | C5B | 14.3° | 15.4° |
| C4B | C5B | C6B | H5B | 180.0° | 180.0° |
| C4B | C5B | C6B | C7B | 0.1° | 0.1° |
| C4B | C5B | C6B | H6B | 179.9° | 180.0° |
| C5B | C6B | C7B | H6B | 180.0° | 179.9° |
| C5B | C6B | C7B | O7B | 179.6° | 180.0° |
| C5B | C6B | C7B | C8B | 0.1° | 0.4° |
| C6B | C7B | O7B | C8B | 179.4° | 179.7° |
| C6B | C7B | O7B | C9B | 150.3° | 0.0° |
| C7B | C6B | C5B | H5B | 179.9° | 180.0° |
| C6B | C7B | C8B | H8B | 179.9° | 179.7° |
| O7B | C7B | C6B | H6B | 0.4° | 0.1° |
| O7B | C7B | C8B | H8B | 0.6° | 0.1° |
| C7B | O7B | C9B | H9B | 180.0° | 60.0° |
| C7B | O7B | C9B | H9BA | 60.0° | 60.0° |
| C7B | O7B | C9B | H9BB | 60.0° | 179.9° |
| C8B | C7B | O7B | C9B | 30.3° | 179.7° |
| C8B | C7B | C6B | H6B | 179.9° | 179.7° |
| O7B | C9B | H9B | H9BA | 120.0° | 120.0° |
| O7B | C9B | H9B | H9BB | 120.0° | 120.0° |
| O7B | C9B | H9BA | H9BB | 120.0° | 120.1° |
| HO1A | O1A | C2B | H2B | 116.2° | 59.9° |
| H5B | C5B | C6B | H6B | 0.1° | 0.1° |
| H9B | C9B | H9BA | H9BB | 120.0° | 120.0° |
