APB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | O1 | sing | 1.42Å | 1.60Å | |
| B | O2 | sing | 1.42Å | 1.67Å | |
| B | C1 | sing | 1.57Å | 1.71Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.38Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B | O2 | 111.1° | 120.0° |
| O1 | B | C1 | 103.6° | 120.1° |
| B | O1 | HO1 | 111.1° | 106.8° |
| O2 | B | C1 | 109.9° | 120.0° |
| B | O2 | HO2 | 111.1° | 106.8° |
| B | C1 | C2 | 119.1° | 120.1° |
| B | C1 | C6 | 122.2° | 120.1° |
| C2 | C1 | C6 | 118.4° | 119.8° |
| C1 | C2 | C3 | 122.4° | 119.8° |
| C1 | C2 | H2 | 118.9° | 120.1° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | H2 | 118.8° | 120.1° |
| C2 | C3 | C4 | 117.9° | 120.0° |
| C2 | C3 | N1 | 121.5° | 120.1° |
| C4 | C3 | N1 | 120.6° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C3 | N1 | HN11 | 121.4° | 120.0° |
| C3 | N1 | HN12 | 107.9° | 119.9° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 120.7° | 120.2° |
| C4 | C5 | H5 | 119.6° | 119.9° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| HN11 | N1 | HN12 | 107.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B | O2 | C1 | 114.1° | 180.0° |
| O1 | B | O2 | HO2 | 180.0° | 180.0° |
| O1 | B | C1 | C2 | 11.4° | 179.8° |
| O1 | B | C1 | C6 | 174.8° | 0.0° |
| O2 | B | O1 | HO1 | 180.0° | 0.0° |
| O2 | B | C1 | C2 | 107.4° | 0.3° |
| O2 | B | C1 | C6 | 66.4° | 180.0° |
| C1 | B | O1 | HO1 | 62.1° | 180.0° |
| C1 | B | O2 | HO2 | 65.9° | 0.0° |
| B | C1 | C2 | C6 | 174.0° | 179.8° |
| B | C1 | C2 | C3 | 177.0° | 179.8° |
| B | C1 | C2 | H2 | 3.0° | 0.2° |
| B | C1 | C6 | C5 | 176.8° | 180.0° |
| B | C1 | C6 | H6 | 3.2° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 1.4° | 0.5° |
| C1 | C2 | C3 | N1 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 3.0° | 0.2° |
| C2 | C1 | C6 | H6 | 177.0° | 179.8° |
| C6 | C1 | C2 | C3 | 3.0° | 0.5° |
| C6 | C1 | C2 | H2 | 177.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.6° | 0.0° |
| C1 | C6 | C5 | H6 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 178.4° | 180.0° |
| C2 | C3 | C4 | N1 | 179.1° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | H4 | 179.8° | 179.8° |
| C2 | C3 | N1 | HN11 | 180.0° | 179.8° |
| C2 | C3 | N1 | HN12 | 54.8° | 0.5° |
| H2 | C2 | C3 | C4 | 178.6° | 180.0° |
| H2 | C2 | C3 | N1 | 0.5° | 0.2° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | N1 | HN11 | 1.0° | 0.0° |
| C4 | C3 | N1 | HN12 | 126.1° | 179.7° |
| N1 | C3 | C4 | C5 | 179.0° | 180.0° |
| N1 | C3 | C4 | H4 | 1.1° | 0.0° |
| C3 | N1 | HN11 | HN12 | 125.2° | 179.8° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 178.5° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 1.6° | 0.0° |
