UBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O3 | sing | 1.43Å | 1.40Å | |
| O3 | C3 | sing | 1.43Å | 1.40Å | |
| O4 | C4 | sing | 1.43Å | 1.40Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| O2 | C2 | sing | 1.43Å | 1.40Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.40Å | |
| O5 | C1 | sing | 1.43Å | 1.40Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O3 | C3 | 114.0° | 114.0° |
| O3 | C01 | H6 | 109.5° | 109.5° |
| O3 | C01 | H7 | 109.5° | 109.5° |
| O3 | C01 | H8 | 109.5° | 109.4° |
| O3 | C3 | C4 | 109.2° | 109.6° |
| O3 | C3 | C2 | 108.8° | 109.5° |
| O3 | C3 | H3 | 111.1° | 109.6° |
| O4 | C4 | C3 | 109.7° | 109.5° |
| O4 | C4 | C5 | 109.0° | 109.6° |
| O4 | C4 | H4 | 110.7° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 109.2° | 109.0° |
| C3 | C4 | C5 | 109.5° | 109.2° |
| C4 | C3 | H3 | 109.3° | 109.5° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C3 | C2 | O2 | 108.8° | 109.5° |
| C3 | C2 | C1 | 110.0° | 109.2° |
| C2 | C3 | H3 | 109.3° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C4 | C5 | C6 | 109.0° | 109.5° |
| C4 | C5 | O5 | 109.7° | 109.4° |
| C5 | C4 | H4 | 108.9° | 109.6° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| O2 | C2 | C1 | 109.2° | 109.5° |
| O2 | C2 | H2 | 110.8° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O5 | 110.4° | 109.4° |
| C2 | C1 | O1 | 109.6° | 109.5° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C6 | C5 | O5 | 108.7° | 109.5° |
| C6 | C5 | H5 | 109.2° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| C5 | O5 | C1 | 114.0° | 114.1° |
| O5 | C5 | H5 | 111.0° | 109.5° |
| O5 | C1 | O1 | 110.2° | 109.5° |
| O5 | C1 | H1 | 109.3° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.5° | 109.4° |
| H62 | C6 | H63 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O3 | C3 | C4 | 176.5° | 150.0° |
| C01 | O3 | C3 | C2 | 64.5° | 90.4° |
| O3 | C01 | H6 | H7 | 120.0° | 120.0° |
| O3 | C01 | H6 | H8 | 120.0° | 120.0° |
| O3 | C01 | H7 | H8 | 120.0° | 119.9° |
| C01 | O3 | C3 | H3 | 55.8° | 29.7° |
| O3 | C3 | C4 | O4 | 66.8° | 63.2° |
| O3 | C3 | C4 | C2 | 118.8° | 119.9° |
| O3 | C3 | C4 | H3 | 121.8° | 120.3° |
| O3 | C3 | C2 | H3 | 121.5° | 120.3° |
| O3 | C3 | C4 | C5 | 173.5° | 176.8° |
| O3 | C3 | C2 | O2 | 53.1° | 56.9° |
| O3 | C3 | C2 | C1 | 172.6° | 176.8° |
| C3 | O3 | C01 | H6 | 180.0° | 60.0° |
| C3 | O3 | C01 | H7 | 60.0° | 180.0° |
| C3 | O3 | C01 | H8 | 60.0° | 60.0° |
| O3 | C3 | C4 | H4 | 54.5° | 56.9° |
| O3 | C3 | C2 | H2 | 67.9° | 63.3° |
| O4 | C4 | C3 | C5 | 119.6° | 120.0° |
| O4 | C4 | C3 | H4 | 121.4° | 120.1° |
| O4 | C4 | C3 | C2 | 174.4° | 176.9° |
| O4 | C4 | C5 | H4 | 121.0° | 120.2° |
| O4 | C4 | C5 | C6 | 63.0° | 62.5° |
| O4 | C4 | C5 | O5 | 178.0° | 177.6° |
| O4 | C4 | C3 | H3 | 54.9° | 57.1° |
| O4 | C4 | C5 | H5 | 56.1° | 57.5° |
| C4 | C3 | C2 | H3 | 119.5° | 119.8° |
| C3 | C4 | C5 | H4 | 119.0° | 119.9° |
| C4 | C3 | C2 | O2 | 66.0° | 62.9° |
| C4 | C3 | C2 | C1 | 53.6° | 57.0° |
| C3 | C4 | C5 | C6 | 176.9° | 177.6° |
| C3 | C4 | C5 | O5 | 58.0° | 57.6° |
| C3 | C4 | C5 | H5 | 63.9° | 62.4° |
| C4 | C3 | C2 | H2 | 173.1° | 176.8° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 54.8° | 57.0° |
| C3 | C2 | O2 | C1 | 120.0° | 119.7° |
| C3 | C2 | O2 | H2 | 119.9° | 120.2° |
| C3 | C2 | C1 | H2 | 119.5° | 119.9° |
| C3 | C2 | C1 | O5 | 55.5° | 57.6° |
| C3 | C2 | C1 | O1 | 66.1° | 62.4° |
| C2 | C3 | C4 | H4 | 64.3° | 63.0° |
| C3 | C2 | C1 | H1 | 174.8° | 177.6° |
| C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C4 | C5 | C6 | O5 | 119.6° | 119.9° |
| C4 | C5 | C6 | H5 | 119.2° | 120.0° |
| C4 | C5 | O5 | H5 | 120.8° | 120.0° |
| C4 | C5 | O5 | C1 | 62.2° | 61.2° |
| C5 | C4 | C3 | H3 | 64.7° | 62.9° |
| C4 | C5 | C6 | H61 | 180.0° | 60.0° |
| C4 | C5 | C6 | H62 | 60.0° | 180.0° |
| C4 | C5 | C6 | H63 | 60.0° | 60.0° |
| C5 | C4 | O4 | HO4 | 60.1° | 60.3° |
| O2 | C2 | C1 | H2 | 121.2° | 120.2° |
| O2 | C2 | C1 | O5 | 63.8° | 62.3° |
| O2 | C2 | C1 | O1 | 174.6° | 177.7° |
| O2 | C2 | C3 | H3 | 174.5° | 177.2° |
| O2 | C2 | C1 | H1 | 55.5° | 57.7° |
| C2 | C1 | O5 | C5 | 61.0° | 61.2° |
| C2 | C1 | O5 | O1 | 121.2° | 120.0° |
| C2 | C1 | O5 | H1 | 118.4° | 120.0° |
| C2 | C1 | O1 | H1 | 118.0° | 120.0° |
| C1 | C2 | C3 | H3 | 65.9° | 62.9° |
| C1 | C2 | O2 | HO2 | 60.0° | 60.3° |
| C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
| C6 | C5 | O5 | H5 | 120.1° | 120.0° |
| C6 | C5 | O5 | C1 | 178.7° | 178.8° |
| C6 | C5 | C4 | H4 | 57.9° | 57.7° |
| C5 | C6 | H61 | H62 | 120.0° | 120.1° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| C5 | O5 | C1 | O1 | 60.2° | 58.8° |
| O5 | C5 | C4 | H4 | 61.0° | 62.3° |
| C5 | O5 | C1 | H1 | 179.4° | 178.8° |
| O5 | C5 | C6 | H61 | 60.4° | 60.0° |
| O5 | C5 | C6 | H62 | 179.6° | 60.1° |
| O5 | C5 | C6 | H63 | 59.6° | 179.9° |
| O5 | C1 | O1 | H1 | 120.3° | 120.0° |
| C1 | O5 | C5 | H5 | 58.6° | 58.8° |
| O5 | C1 | C2 | H2 | 175.0° | 177.5° |
| O5 | C1 | O1 | HO1 | 58.3° | 60.0° |
| O1 | C1 | C2 | H2 | 53.4° | 57.5° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 176.3° | 177.2° |
| H3 | C3 | C2 | H2 | 53.6° | 57.0° |
| H4 | C4 | C5 | H5 | 177.1° | 177.7° |
| H4 | C4 | O4 | HO4 | 59.7° | 59.9° |
| H5 | C5 | C6 | H61 | 60.8° | 180.0° |
| H5 | C5 | C6 | H62 | 59.2° | 59.9° |
| H5 | C5 | C6 | H63 | 179.2° | 60.1° |
| H1 | C1 | C2 | H2 | 65.7° | 62.5° |
| H1 | C1 | O1 | HO1 | 62.0° | 60.0° |
| H2 | C2 | O2 | HO2 | 60.1° | 59.8° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
