BKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| 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 | |
| C7 | H7B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 118.9° | 120.0° |
| O3 | C3 | C2 | 121.3° | 120.1° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C3 | C4 | C5 | 112.8° | 109.5° |
| C3 | C4 | H4 | 108.4° | 109.5° |
| C3 | C4 | H4A | 107.6° | 109.5° |
| C3 | C2 | C1 | 115.6° | 109.4° |
| C3 | C2 | H2 | 107.5° | 109.5° |
| C3 | C2 | H2A | 106.0° | 109.5° |
| C1 | C2 | H2 | 107.5° | 109.5° |
| C1 | C2 | H2A | 106.0° | 109.5° |
| C2 | C1 | O1 | 120.2° | 120.1° |
| C2 | C1 | O2 | 117.2° | 120.0° |
| H2 | C2 | H2A | 114.5° | 109.5° |
| O1 | C1 | O2 | 122.7° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 117.0° |
| C5 | C4 | H4 | 108.3° | 109.5° |
| C5 | C4 | H4A | 107.6° | 109.5° |
| C4 | C5 | C6 | 111.6° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.4° |
| C4 | C5 | H5A | 108.3° | 109.4° |
| H4 | C4 | H4A | 112.2° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | H5A | 108.3° | 109.4° |
| C5 | C6 | C7 | 111.7° | 109.5° |
| C5 | C6 | H6 | 108.8° | 109.5° |
| C5 | C6 | H6A | 108.2° | 109.5° |
| H5 | C5 | H5A | 111.1° | 109.5° |
| C7 | C6 | H6 | 108.7° | 109.5° |
| C7 | C6 | H6A | 108.3° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.4° | 109.4° |
| C6 | C7 | H7B | 109.5° | 109.4° |
| H6 | C6 | H6A | 111.2° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.4° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | C2 | 178.5° | 179.8° |
| O3 | C3 | C2 | C1 | 23.4° | 0.1° |
| O3 | C3 | C2 | H2 | 143.4° | 120.0° |
| O3 | C3 | C2 | H2A | 93.8° | 120.0° |
| O3 | C3 | C4 | C5 | 127.4° | 0.0° |
| O3 | C3 | C4 | H4 | 7.4° | 120.0° |
| O3 | C3 | C4 | H4A | 114.1° | 120.0° |
| C4 | C3 | C2 | C1 | 158.1° | 179.7° |
| C4 | C3 | C2 | H2 | 38.2° | 59.8° |
| C4 | C3 | C2 | H2A | 84.7° | 60.3° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 118.5° | 120.0° |
| C3 | C4 | H4 | H4A | 118.6° | 120.0° |
| C3 | C4 | C5 | C6 | 142.6° | 180.0° |
| C3 | C4 | C5 | H5 | 22.6° | 60.0° |
| C3 | C4 | C5 | H5A | 98.3° | 60.1° |
| C3 | C2 | C1 | H2 | 120.0° | 119.9° |
| C3 | C2 | C1 | H2A | 117.2° | 120.0° |
| C3 | C2 | H2 | H2A | 117.5° | 120.0° |
| C3 | C2 | C1 | O1 | 4.0° | 0.1° |
| C3 | C2 | C1 | O2 | 176.2° | 180.0° |
| C2 | C3 | C4 | C5 | 54.2° | 179.7° |
| C2 | C3 | C4 | H4 | 174.1° | 60.3° |
| C2 | C3 | C4 | H4A | 64.4° | 59.7° |
| C1 | C2 | H2 | H2A | 117.5° | 120.1° |
| C2 | C1 | O1 | O2 | 179.8° | 179.9° |
| C2 | C1 | O2 | HO2 | 179.8° | 180.0° |
| H2 | C2 | C1 | O1 | 116.0° | 120.0° |
| H2 | C2 | C1 | O2 | 63.8° | 60.1° |
| H2A | C2 | C1 | O1 | 121.2° | 119.9° |
| H2A | C2 | C1 | O2 | 59.1° | 60.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
| C5 | C4 | H4 | H4A | 118.6° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 119.1° | 119.9° |
| C4 | C5 | H5 | H5A | 119.2° | 120.0° |
| C4 | C5 | C6 | C7 | 104.4° | 180.0° |
| C4 | C5 | C6 | H6 | 15.6° | 60.0° |
| C4 | C5 | C6 | H6A | 136.5° | 60.0° |
| H4 | C4 | C5 | C6 | 97.4° | 60.0° |
| H4 | C4 | C5 | H5 | 142.6° | 180.0° |
| H4 | C4 | C5 | H5A | 21.7° | 60.0° |
| H4A | C4 | C5 | C6 | 24.1° | 60.0° |
| H4A | C4 | C5 | H5 | 95.9° | 60.0° |
| H4A | C4 | C5 | H5A | 143.2° | 180.0° |
| C6 | C5 | H5 | H5A | 119.1° | 120.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 119.1° | 120.0° |
| C5 | C6 | H6 | H6A | 119.1° | 120.0° |
| C5 | C6 | C7 | H7 | 106.3° | 180.0° |
| C5 | C6 | C7 | H7A | 133.7° | 60.0° |
| C5 | C6 | C7 | H7B | 13.7° | 60.1° |
| H5 | C5 | C6 | C7 | 135.6° | 60.0° |
| H5 | C5 | C6 | H6 | 104.4° | 180.0° |
| H5 | C5 | C6 | H6A | 16.5° | 60.0° |
| H5A | C5 | C6 | C7 | 14.7° | 60.1° |
| H5A | C5 | C6 | H6 | 134.7° | 60.0° |
| H5A | C5 | C6 | H6A | 104.4° | 180.0° |
| C7 | C6 | H6 | H6A | 119.1° | 120.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7B | 120.0° | 119.9° |
| C6 | C7 | H7A | H7B | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 13.7° | 59.9° |
| H6 | C6 | C7 | H7A | 106.3° | 180.0° |
| H6 | C6 | C7 | H7B | 133.7° | 60.0° |
| H6A | C6 | C7 | H7 | 134.6° | 60.0° |
| H6A | C6 | C7 | H7A | 14.6° | 60.0° |
| H6A | C6 | C7 | H7B | 105.4° | 180.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
