3QD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | B1 | sing | 1.57Å | 1.67Å | |
| B1 | O2 | sing | 1.42Å | 1.43Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| B1 | O1 | sing | 1.42Å | 1.42Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | B1 | 116.1° | 109.5° |
| C13 | C12 | H1 | 109.5° | 109.5° |
| C13 | C12 | H2 | 109.5° | 109.5° |
| C13 | C12 | H3 | 109.5° | 109.4° |
| C12 | C13 | H4 | 107.8° | 109.5° |
| C12 | C13 | H5 | 107.8° | 109.5° |
| C13 | B1 | O2 | 121.2° | 120.0° |
| B1 | C13 | H4 | 107.8° | 109.5° |
| B1 | C13 | H5 | 107.8° | 109.5° |
| C13 | B1 | O1 | 126.1° | 120.0° |
| B1 | O2 | H7 | 109.5° | 114.0° |
| O2 | B1 | O1 | 107.9° | 120.0° |
| H1 | C12 | H2 | 109.4° | 109.5° |
| H1 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| B1 | O1 | H6 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | B1 | H4 | 120.9° | 120.0° |
| C12 | C13 | B1 | H5 | 121.0° | 120.0° |
| C12 | C13 | B1 | O2 | 31.7° | 0.0° |
| C13 | C12 | H1 | H2 | 120.0° | 120.0° |
| C13 | C12 | H1 | H3 | 120.0° | 120.0° |
| C13 | C12 | H2 | H3 | 120.0° | 120.0° |
| C12 | C13 | H4 | H5 | 117.0° | 120.0° |
| C12 | C13 | B1 | O1 | 120.9° | 180.0° |
| C13 | B1 | O2 | O1 | 157.0° | 180.0° |
| B1 | C13 | C12 | H1 | 180.0° | 60.0° |
| B1 | C13 | C12 | H2 | 60.0° | 60.0° |
| B1 | C13 | C12 | H3 | 60.0° | 180.0° |
| B1 | C13 | H4 | H5 | 117.0° | 120.0° |
| C13 | B1 | O2 | H7 | 180.0° | 180.0° |
| C13 | B1 | O1 | H6 | 180.0° | 180.0° |
| O2 | B1 | C13 | H4 | 89.3° | 120.0° |
| O2 | B1 | C13 | H5 | 152.6° | 120.0° |
| O2 | B1 | O1 | H6 | 24.4° | 0.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H1 | C12 | C13 | H4 | 59.0° | 60.0° |
| H1 | C12 | C13 | H5 | 59.1° | 180.0° |
| H2 | C12 | C13 | H4 | 60.9° | 180.0° |
| H2 | C12 | C13 | H5 | 179.1° | 60.0° |
| H3 | C12 | C13 | H4 | 179.1° | 60.0° |
| H3 | C12 | C13 | H5 | 60.9° | 60.0° |
| H4 | C13 | B1 | O1 | 118.1° | 60.0° |
| H5 | C13 | B1 | O1 | 0.0° | 60.0° |
| H7 | O2 | B1 | O1 | 23.0° | 0.0° |
