HBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C2B | sing | 1.43Å | 1.44Å | |
| O1A | H1A | sing | 0.97Å | 0.95Å | |
| C3B | N3B | sing | 1.36Å | 1.47Å | |
| C3B | C2B | sing | 1.51Å | 1.46Å | |
| C3B | O3B | doub | 1.21Å | 1.24Å | |
| N3B | C4B | sing | 1.41Å | 1.47Å | |
| N3B | OHB | sing | 1.42Å | 1.49Å | |
| C4B | C1B | doub | 1.39Å | 1.41Å | Aromatic |
| C4B | C5B | sing | 1.38Å | 1.39Å | Aromatic |
| C1B | O1B | sing | 1.35Å | 1.46Å | |
| C1B | C8B | sing | 1.39Å | 1.38Å | Aromatic |
| O1B | C2B | sing | 1.42Å | 1.46Å | |
| C2B | H2B | sing | 1.09Å | 1.12Å | |
| C5B | C6B | doub | 1.38Å | 1.39Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | C7B | sing | 1.39Å | 1.41Å | Aromatic |
| C6B | H6B | sing | 1.08Å | 1.10Å | |
| C8B | C7B | doub | 1.39Å | 1.40Å | Aromatic |
| C8B | H8B | sing | 1.08Å | 1.10Å | |
| OHB | HHB | sing | 0.97Å | 0.95Å | |
| C7B | O7B | sing | 1.36Å | 1.48Å | |
| O7B | C9B | sing | 1.43Å | 1.49Å | |
| C9B | H9B3 | sing | 1.09Å | 1.12Å | |
| C9B | H9B2 | sing | 1.09Å | 1.11Å | |
| C9B | H9B1 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2B | O1A | H1A | 111.0° | 106.8° |
| O1A | C2B | C3B | 111.0° | 109.3° |
| O1A | C2B | O1B | 108.9° | 109.1° |
| O1A | C2B | H2B | 109.8° | 109.3° |
| N3B | C3B | C2B | 119.3° | 118.0° |
| N3B | C3B | O3B | 120.7° | 121.0° |
| C3B | N3B | C4B | 112.5° | 116.5° |
| C3B | N3B | OHB | 111.6° | 121.8° |
| C2B | C3B | O3B | 118.7° | 121.0° |
| C3B | C2B | O1B | 112.4° | 110.5° |
| C3B | C2B | H2B | 106.3° | 109.3° |
| C4B | N3B | OHB | 111.1° | 121.7° |
| N3B | C4B | C1B | 121.9° | 119.0° |
| N3B | C4B | C5B | 119.3° | 120.5° |
| N3B | OHB | HHB | 111.6° | 106.8° |
| C1B | C4B | C5B | 118.7° | 120.5° |
| C4B | C1B | O1B | 121.1° | 121.0° |
| C4B | C1B | C8B | 122.3° | 119.3° |
| C4B | C5B | C6B | 119.7° | 119.9° |
| C4B | C5B | H5B | 120.2° | 120.0° |
| O1B | C1B | C8B | 116.6° | 119.7° |
| C1B | O1B | C2B | 116.1° | 109.4° |
| C1B | C8B | C7B | 118.4° | 120.1° |
| C1B | C8B | H8B | 120.1° | 119.9° |
| O1B | C2B | H2B | 108.4° | 109.2° |
| C6B | C5B | H5B | 120.1° | 120.1° |
| C5B | C6B | C7B | 120.6° | 119.9° |
| C5B | C6B | H6B | 119.1° | 120.0° |
| C7B | C6B | H6B | 120.2° | 120.0° |
| C6B | C7B | C8B | 120.2° | 120.2° |
| C6B | C7B | O7B | 119.8° | 119.9° |
| C7B | C8B | H8B | 121.5° | 120.0° |
| C8B | C7B | O7B | 120.0° | 119.9° |
| C7B | O7B | C9B | 111.2° | 106.8° |
| O7B | C9B | H9B3 | 111.2° | 109.5° |
| O7B | C9B | H9B2 | 111.6° | 109.5° |
| O7B | C9B | H9B1 | 111.5° | 109.5° |
| H9B3 | C9B | H9B2 | 111.6° | 109.5° |
| H9B3 | C9B | H9B1 | 111.5° | 109.5° |
| H9B2 | C9B | H9B1 | 98.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C2B | C3B | N3B | 171.6° | 81.5° |
| O1A | C2B | C3B | O1B | 122.3° | 120.2° |
| O1A | C2B | C3B | H2B | 119.4° | 119.6° |
| O1A | C2B | C3B | O3B | 21.7° | 98.5° |
| O1A | C2B | O1B | C1B | 161.0° | 63.6° |
| O1A | C2B | O1B | H2B | 119.5° | 119.5° |
| H1A | O1A | C2B | C3B | 180.0° | 180.0° |
| H1A | O1A | C2B | O1B | 55.8° | 59.0° |
| H1A | O1A | C2B | H2B | 62.8° | 60.4° |
| N3B | C3B | C2B | O3B | 166.7° | 180.0° |
| C3B | N3B | C4B | OHB | 126.0° | 180.0° |
| C3B | N3B | C4B | C1B | 10.0° | 19.8° |
| C3B | N3B | C4B | C5B | 170.1° | 159.9° |
| N3B | C3B | C2B | O1B | 49.3° | 38.7° |
| N3B | C3B | C2B | H2B | 69.1° | 158.9° |
| C3B | N3B | OHB | HHB | 179.9° | 0.0° |
| C2B | C3B | N3B | C4B | 34.7° | 0.1° |
| C2B | C3B | N3B | OHB | 160.3° | 180.0° |
| C3B | C2B | O1B | C1B | 37.6° | 56.7° |
| C3B | C2B | O1B | H2B | 117.1° | 120.2° |
| O3B | C3B | N3B | C4B | 158.9° | 179.9° |
| O3B | C3B | N3B | OHB | 33.2° | 0.1° |
| O3B | C3B | C2B | O1B | 143.9° | 141.3° |
| O3B | C3B | C2B | H2B | 97.7° | 21.1° |
| N3B | C4B | C1B | C5B | 180.0° | 179.7° |
| N3B | C4B | C1B | O1B | 1.4° | 1.1° |
| N3B | C4B | C1B | C8B | 179.3° | 179.4° |
| N3B | C4B | C5B | C6B | 179.9° | 179.3° |
| N3B | C4B | C5B | H5B | 0.1° | 0.5° |
| C4B | N3B | OHB | HHB | 53.5° | 180.0° |
| OHB | N3B | C4B | C1B | 135.9° | 160.2° |
| OHB | N3B | C4B | C5B | 44.1° | 20.1° |
| C4B | C1B | O1B | C8B | 179.3° | 179.5° |
| C4B | C1B | O1B | C2B | 15.7° | 40.2° |
| C1B | C4B | C5B | C6B | 0.1° | 0.3° |
| C1B | C4B | C5B | H5B | 179.9° | 179.8° |
| C4B | C1B | C8B | C7B | 0.5° | 0.1° |
| C4B | C1B | C8B | H8B | 179.5° | 179.9° |
| C5B | C4B | C1B | O1B | 178.6° | 179.3° |
| C5B | C4B | C1B | C8B | 0.6° | 0.3° |
| C4B | C5B | C6B | H5B | 180.0° | 179.8° |
| C4B | C5B | C6B | C7B | 0.5° | 0.0° |
| C4B | C5B | C6B | H6B | 179.5° | 180.0° |
| C1B | O1B | C2B | H2B | 79.5° | 177.0° |
| O1B | C1B | C8B | C7B | 178.8° | 179.7° |
| O1B | C1B | C8B | H8B | 1.2° | 0.5° |
| C8B | C1B | O1B | C2B | 165.0° | 140.2° |
| C1B | C8B | C7B | C6B | 0.2° | 0.5° |
| C1B | C8B | C7B | H8B | 180.0° | 179.8° |
| C1B | C8B | C7B | O7B | 179.7° | 179.8° |
| C5B | C6B | C7B | H6B | 180.0° | 180.0° |
| C5B | C6B | C7B | C8B | 0.7° | 0.4° |
| C5B | C6B | C7B | O7B | 179.2° | 179.8° |
| H5B | C5B | C6B | C7B | 179.5° | 179.8° |
| H5B | C5B | C6B | H6B | 0.5° | 0.2° |
| C6B | C7B | C8B | O7B | 179.9° | 179.8° |
| C6B | C7B | C8B | H8B | 179.8° | 179.7° |
| C6B | C7B | O7B | C9B | 31.5° | 0.0° |
| H6B | C6B | C7B | C8B | 179.3° | 179.6° |
| H6B | C6B | C7B | O7B | 0.8° | 0.2° |
| C8B | C7B | O7B | C9B | 148.6° | 179.8° |
| H8B | C8B | C7B | O7B | 0.3° | 0.0° |
| C7B | O7B | C9B | H9B3 | 180.0° | 180.0° |
| C7B | O7B | C9B | H9B2 | 54.8° | 59.9° |
| C7B | O7B | C9B | H9B1 | 54.8° | 60.0° |
| O7B | C9B | H9B3 | H9B2 | 125.3° | 120.0° |
| O7B | C9B | H9B3 | H9B1 | 125.2° | 120.0° |
| O7B | C9B | H9B2 | H9B1 | 117.5° | 119.9° |
| H9B3 | C9B | H9B2 | H9B1 | 117.5° | 120.0° |
