KQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C1 | O5 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | F4 | sing | 1.40Å | 1.36Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O6 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 110.5° | 109.5° |
| O2 | C2 | C3 | 110.4° | 109.6° |
| O2 | C2 | H1 | 109.8° | 109.6° |
| C2 | O2 | H9 | 109.5° | 114.0° |
| O1 | C1 | C2 | 108.3° | 109.5° |
| O1 | C1 | O5 | 109.7° | 109.5° |
| O1 | C1 | H4 | 110.0° | 109.5° |
| C1 | O1 | H8 | 109.5° | 114.0° |
| C1 | C2 | C3 | 109.1° | 109.1° |
| C2 | C1 | O5 | 109.8° | 109.4° |
| C1 | C2 | H1 | 108.5° | 109.5° |
| C2 | C1 | H4 | 108.7° | 109.5° |
| C2 | C3 | O3 | 109.6° | 109.5° |
| C2 | C3 | C4 | 109.3° | 109.1° |
| C3 | C2 | H1 | 108.5° | 109.5° |
| C2 | C3 | H2 | 108.8° | 109.5° |
| O3 | C3 | C4 | 110.4° | 109.6° |
| O3 | C3 | H2 | 110.1° | 109.6° |
| C3 | O3 | H10 | 109.5° | 114.0° |
| C1 | O5 | C5 | 110.5° | 114.1° |
| O5 | C1 | H4 | 110.3° | 109.5° |
| C3 | C4 | C5 | 111.6° | 109.1° |
| C3 | C4 | F4 | 109.2° | 109.6° |
| C4 | C3 | H2 | 108.7° | 109.5° |
| C3 | C4 | H5 | 108.1° | 109.5° |
| O5 | C5 | C4 | 109.9° | 109.4° |
| O5 | C5 | C6 | 108.6° | 109.5° |
| O5 | C5 | H3 | 109.9° | 109.5° |
| C5 | C4 | F4 | 109.5° | 109.5° |
| C4 | C5 | C6 | 111.5° | 109.4° |
| C4 | C5 | H3 | 108.5° | 109.5° |
| C5 | C4 | H5 | 108.1° | 109.5° |
| F4 | C4 | H5 | 110.3° | 109.6° |
| C5 | C6 | O6 | 109.5° | 109.4° |
| C6 | C5 | H3 | 108.6° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| O6 | C6 | H6 | 109.5° | 109.5° |
| O6 | C6 | H7 | 109.5° | 109.4° |
| C6 | O6 | H11 | 109.5° | 114.0° |
| H6 | C6 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | O1 | 57.2° | 62.5° |
| O2 | C2 | C1 | C3 | 121.6° | 119.9° |
| O2 | C2 | C1 | H1 | 120.4° | 120.2° |
| O2 | C2 | C3 | H1 | 120.3° | 120.2° |
| O2 | C2 | C3 | O3 | 64.3° | 63.2° |
| O2 | C2 | C1 | O5 | 177.0° | 177.5° |
| O2 | C2 | C3 | C4 | 174.6° | 176.9° |
| O2 | C2 | C3 | H2 | 56.1° | 57.0° |
| O2 | C2 | C1 | H4 | 62.2° | 57.5° |
| O1 | C1 | C2 | O5 | 119.8° | 120.0° |
| O1 | C1 | C2 | H4 | 119.5° | 120.0° |
| O1 | C1 | C2 | C3 | 178.8° | 177.6° |
| O1 | C1 | O5 | H4 | 121.3° | 120.0° |
| O1 | C1 | O5 | C5 | 174.3° | 178.9° |
| O1 | C1 | C2 | H1 | 63.2° | 57.7° |
| C1 | C2 | C3 | H1 | 118.0° | 119.9° |
| C1 | C2 | C3 | O3 | 174.0° | 176.9° |
| C2 | C1 | O5 | H4 | 119.8° | 120.0° |
| C1 | C2 | C3 | C4 | 53.0° | 57.0° |
| C2 | C1 | O5 | C5 | 66.7° | 61.1° |
| C1 | C2 | C3 | H2 | 65.6° | 62.9° |
| C2 | C1 | O1 | H8 | 180.0° | 180.0° |
| C1 | C2 | O2 | H9 | 180.0° | 60.0° |
| C2 | C3 | O3 | C4 | 120.4° | 119.6° |
| C2 | C3 | O3 | H2 | 119.6° | 120.2° |
| C3 | C2 | C1 | O5 | 61.4° | 57.6° |
| C2 | C3 | C4 | H2 | 118.6° | 119.9° |
| C2 | C3 | C4 | C5 | 50.9° | 57.0° |
| C2 | C3 | C4 | F4 | 172.1° | 176.9° |
| C3 | C2 | C1 | H4 | 59.4° | 62.4° |
| C2 | C3 | C4 | H5 | 67.9° | 62.9° |
| C3 | C2 | O2 | H9 | 59.2° | 179.7° |
| C2 | C3 | O3 | H10 | 180.0° | 60.0° |
| O3 | C3 | C4 | H2 | 120.8° | 120.2° |
| O3 | C3 | C4 | C5 | 171.4° | 176.8° |
| O3 | C3 | C4 | F4 | 67.4° | 63.2° |
| O3 | C3 | C2 | H1 | 56.0° | 57.0° |
| O3 | C3 | C4 | H5 | 52.7° | 57.0° |
| C1 | O5 | C5 | C4 | 62.9° | 61.2° |
| C1 | O5 | C5 | C6 | 175.0° | 178.9° |
| O5 | C1 | C2 | H1 | 56.6° | 62.3° |
| C1 | O5 | C5 | H3 | 56.4° | 58.8° |
| O5 | C1 | O1 | H8 | 60.1° | 60.0° |
| C3 | C4 | C5 | O5 | 55.1° | 57.6° |
| C3 | C4 | C5 | F4 | 121.0° | 120.0° |
| C3 | C4 | C5 | H5 | 118.7° | 119.9° |
| C3 | C4 | F4 | H5 | 118.6° | 120.1° |
| C3 | C4 | C5 | C6 | 175.5° | 177.5° |
| C4 | C3 | C2 | H1 | 65.0° | 62.9° |
| C3 | C4 | C5 | H3 | 65.0° | 62.4° |
| C4 | C3 | O3 | H10 | 59.6° | 179.6° |
| O5 | C5 | C4 | C6 | 120.4° | 120.0° |
| O5 | C5 | C4 | H3 | 120.1° | 120.0° |
| O5 | C5 | C4 | F4 | 176.1° | 177.5° |
| O5 | C5 | C6 | H3 | 119.4° | 120.0° |
| O5 | C5 | C6 | O6 | 57.1° | 65.0° |
| C5 | O5 | C1 | H4 | 53.1° | 58.8° |
| O5 | C5 | C4 | H5 | 63.6° | 62.3° |
| O5 | C5 | C6 | H6 | 177.1° | 175.0° |
| O5 | C5 | C6 | H7 | 62.9° | 54.9° |
| C5 | C4 | F4 | H5 | 118.9° | 120.2° |
| C4 | C5 | C6 | H3 | 119.5° | 120.0° |
| C4 | C5 | C6 | O6 | 178.3° | 175.0° |
| C5 | C4 | C3 | H2 | 67.8° | 62.9° |
| C4 | C5 | C6 | H6 | 61.7° | 55.0° |
| C4 | C5 | C6 | H7 | 58.2° | 65.0° |
| F4 | C4 | C5 | C6 | 63.5° | 62.5° |
| F4 | C4 | C3 | H2 | 53.5° | 57.0° |
| F4 | C4 | C5 | H3 | 56.0° | 57.6° |
| C5 | C6 | O6 | H6 | 120.0° | 120.0° |
| C5 | C6 | O6 | H7 | 120.0° | 120.0° |
| C6 | C5 | C4 | H5 | 56.8° | 57.7° |
| C5 | C6 | H6 | H7 | 120.0° | 120.1° |
| C5 | C6 | O6 | H11 | 180.0° | 180.0° |
| O6 | C6 | C5 | H3 | 62.3° | 55.0° |
| O6 | C6 | H6 | H7 | 120.0° | 120.0° |
| H1 | C2 | C3 | H2 | 176.4° | 177.2° |
| H1 | C2 | C1 | H4 | 177.4° | 177.7° |
| H1 | C2 | O2 | H9 | 60.4° | 60.1° |
| H2 | C3 | C4 | H5 | 173.5° | 177.2° |
| H2 | C3 | O3 | H10 | 60.4° | 60.2° |
| H3 | C5 | C4 | H5 | 176.3° | 177.8° |
| H3 | C5 | C6 | H6 | 57.7° | 65.0° |
| H3 | C5 | C6 | H7 | 177.7° | 175.0° |
| H4 | C1 | O1 | H8 | 61.3° | 60.0° |
| H6 | C6 | O6 | H11 | 60.0° | 60.0° |
| H7 | C6 | O6 | H11 | 59.9° | 60.0° |
