KQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | MG1 | sing | 2.07Å | 2.02Å | |
| F1 | MG1 | sing | 2.06Å | 1.86Å | |
| MG1 | F2 | sing | 2.06Å | 1.92Å | |
| MG1 | F3 | sing | 2.06Å | 1.86Å | |
| O1 | H1 | sing | 0.86Å | 0.95Å | |
| O1 | H2 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | MG1 | F1 | 88.4° | 90.0° |
| O1 | MG1 | F2 | 175.9° | 180.0° |
| O1 | MG1 | F3 | 85.4° | 90.0° |
| MG1 | O1 | H1 | 109.5° | 109.5° |
| MG1 | O1 | H2 | 109.5° | 109.5° |
| F1 | MG1 | F2 | 94.6° | 90.0° |
| F1 | MG1 | F3 | 173.5° | 180.0° |
| F2 | MG1 | F3 | 91.5° | 90.0° |
| H1 | O1 | H2 | 109.4° | 107.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | MG1 | F1 | F2 | 177.2° | 180.0° |
| O1 | MG1 | F1 | F3 | 19.5° | 117.6° |
| O1 | MG1 | F2 | F3 | 41.3° | 85.0° |
| MG1 | O1 | H1 | H2 | 120.0° | 118.8° |
| F1 | MG1 | F2 | F3 | 177.5° | 180.0° |
| F1 | MG1 | O1 | H1 | 180.0° | 13.9° |
| F1 | MG1 | O1 | H2 | 60.0° | 103.6° |
| F2 | MG1 | O1 | H1 | 43.6° | 108.9° |
| F2 | MG1 | O1 | H2 | 163.6° | 8.6° |
| F3 | MG1 | O1 | H1 | 2.2° | 166.2° |
| F3 | MG1 | O1 | H2 | 122.2° | 76.4° |
