OML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.50Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C5 | C5A | doub | 1.30Å | 1.32Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C5A | F5A | sing | 1.35Å | 1.35Å | |
| C5A | C1 | sing | 1.50Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | sing | 1.43Å | 1.48Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 113.9° | 109.4° |
| O4 | C4 | C3 | 110.4° | 109.2° |
| O4 | C4 | H10 | 107.4° | 109.3° |
| C4 | O4 | H11 | 109.5° | 113.9° |
| C5 | C4 | C3 | 111.9° | 110.0° |
| C4 | C5 | C6 | 119.9° | 118.0° |
| C4 | C5 | C5A | 121.5° | 124.0° |
| C5 | C4 | H10 | 106.5° | 109.4° |
| C4 | C3 | O3 | 112.3° | 109.7° |
| C4 | C3 | C2 | 110.6° | 108.3° |
| C4 | C3 | H8 | 107.9° | 109.9° |
| C3 | C4 | H10 | 106.4° | 109.5° |
| O6 | C6 | C5 | 113.0° | 109.5° |
| C6 | O6 | H1 | 109.5° | 114.1° |
| O6 | C6 | H2 | 108.6° | 109.5° |
| O6 | C6 | H3 | 108.6° | 109.4° |
| C6 | C5 | C5A | 117.4° | 118.0° |
| C5 | C6 | H2 | 108.6° | 109.5° |
| C5 | C6 | H3 | 108.6° | 109.5° |
| O3 | C3 | C2 | 108.7° | 109.6° |
| O3 | C3 | H8 | 109.0° | 109.6° |
| C3 | O3 | H9 | 109.5° | 114.0° |
| C5 | C5A | F5A | 119.5° | 118.0° |
| C5 | C5A | C1 | 125.0° | 124.0° |
| C3 | C2 | C1 | 109.8° | 108.5° |
| C3 | C2 | O2 | 107.0° | 109.7° |
| C3 | C2 | H6 | 109.8° | 109.8° |
| C2 | C3 | H8 | 108.2° | 109.6° |
| F5A | C5A | C1 | 115.0° | 118.0° |
| C5A | C1 | C2 | 110.9° | 110.1° |
| C5A | C1 | H4 | 109.6° | 109.3° |
| C5A | C1 | O1 | 108.7° | 109.4° |
| C1 | C2 | O2 | 109.6° | 109.6° |
| C2 | C1 | H4 | 109.1° | 109.4° |
| C1 | C2 | H6 | 109.5° | 109.7° |
| C2 | C1 | O1 | 108.7° | 109.3° |
| O2 | C2 | H6 | 111.1° | 109.6° |
| C2 | O2 | H7 | 109.5° | 114.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C1 | O1 | 109.9° | 109.4° |
| C1 | O1 | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | C3 | 126.0° | 120.0° |
| O4 | C4 | C5 | H10 | 118.1° | 119.6° |
| O4 | C4 | C3 | H10 | 116.2° | 119.6° |
| O4 | C4 | C5 | C6 | 50.1° | 42.7° |
| O4 | C4 | C3 | O3 | 64.6° | 70.4° |
| O4 | C4 | C5 | C5A | 142.5° | 137.6° |
| O4 | C4 | C3 | C2 | 173.8° | 169.9° |
| O4 | C4 | C3 | H8 | 55.6° | 50.2° |
| C5 | C4 | C3 | H10 | 115.9° | 120.3° |
| C4 | C5 | C6 | O6 | 70.5° | 179.8° |
| C4 | C5 | C6 | C5A | 167.9° | 179.7° |
| C5 | C4 | C3 | O3 | 167.5° | 169.5° |
| C5 | C4 | C3 | C2 | 45.8° | 49.9° |
| C4 | C5 | C5A | F5A | 167.6° | 179.3° |
| C4 | C5 | C5A | C1 | 3.8° | 0.7° |
| C4 | C5 | C6 | H2 | 50.1° | 59.7° |
| C4 | C5 | C6 | H3 | 169.0° | 60.2° |
| C5 | C4 | C3 | H8 | 72.3° | 69.9° |
| C5 | C4 | O4 | H11 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 176.1° | 162.7° |
| C4 | C3 | O3 | C2 | 122.7° | 118.8° |
| C4 | C3 | O3 | H8 | 119.5° | 120.8° |
| C3 | C4 | C5 | C5A | 16.5° | 17.6° |
| C4 | C3 | C2 | H8 | 117.9° | 119.9° |
| C4 | C3 | C2 | C1 | 63.1° | 67.7° |
| C4 | C3 | C2 | O2 | 178.0° | 172.6° |
| C4 | C3 | C2 | H6 | 57.3° | 52.1° |
| C4 | C3 | O3 | H9 | 180.0° | 61.2° |
| C3 | C4 | O4 | H11 | 53.2° | 179.5° |
| O6 | C6 | C5 | H2 | 120.5° | 120.0° |
| O6 | C6 | C5 | H3 | 120.5° | 120.0° |
| O6 | C6 | C5 | C5A | 97.4° | 0.0° |
| O6 | C6 | H2 | H3 | 118.4° | 120.0° |
| C6 | C5 | C5A | F5A | 0.1° | 0.4° |
| C6 | C5 | C5A | C1 | 171.5° | 179.6° |
| C5 | C6 | O6 | H1 | 180.0° | 180.0° |
| C5 | C6 | H2 | H3 | 118.4° | 120.0° |
| C6 | C5 | C4 | H10 | 68.0° | 76.9° |
| O3 | C3 | C2 | H8 | 118.3° | 120.4° |
| O3 | C3 | C2 | C1 | 173.1° | 172.6° |
| O3 | C3 | C2 | O2 | 54.2° | 52.9° |
| O3 | C3 | C2 | H6 | 66.5° | 67.6° |
| O3 | C3 | C4 | H10 | 51.6° | 49.2° |
| C5 | C5A | F5A | C1 | 172.3° | 180.0° |
| C5 | C5A | C1 | C2 | 19.9° | 17.1° |
| C5A | C5 | C6 | H2 | 142.0° | 120.0° |
| C5A | C5 | C6 | H3 | 23.1° | 120.0° |
| C5 | C5A | C1 | H4 | 140.4° | 137.3° |
| C5A | C5 | C4 | H10 | 99.3° | 102.8° |
| C5 | C5A | C1 | O1 | 99.5° | 103.0° |
| C3 | C2 | C1 | C5A | 48.6° | 49.5° |
| C3 | C2 | C1 | O2 | 117.3° | 119.7° |
| C3 | C2 | C1 | H6 | 120.6° | 119.9° |
| C3 | C2 | O2 | H6 | 119.9° | 120.6° |
| C3 | C2 | C1 | H4 | 169.3° | 169.7° |
| C3 | C2 | O2 | H7 | 180.0° | 178.9° |
| C2 | C3 | O3 | H9 | 57.3° | 179.9° |
| C2 | C3 | C4 | H10 | 70.1° | 70.4° |
| C3 | C2 | C1 | O1 | 70.8° | 70.6° |
| F5A | C5A | C1 | C2 | 151.9° | 162.9° |
| F5A | C5A | C1 | H4 | 31.4° | 42.7° |
| F5A | C5A | C1 | O1 | 88.7° | 77.0° |
| C5A | C1 | C2 | H4 | 120.8° | 120.2° |
| C5A | C1 | C2 | O1 | 119.4° | 120.2° |
| C5A | C1 | C2 | O2 | 165.8° | 169.2° |
| C5A | C1 | H4 | O1 | 119.3° | 119.7° |
| C5A | C1 | C2 | H6 | 72.1° | 70.4° |
| C5A | C1 | O1 | H5 | 180.0° | 60.0° |
| C1 | C2 | O2 | H6 | 121.1° | 120.4° |
| C2 | C1 | H4 | O1 | 119.1° | 119.6° |
| C1 | C2 | O2 | H7 | 61.0° | 60.0° |
| C1 | C2 | C3 | H8 | 54.8° | 52.2° |
| C2 | C1 | O1 | H5 | 59.2° | 179.4° |
| O2 | C2 | C1 | H4 | 73.4° | 70.6° |
| O2 | C2 | C3 | H8 | 64.1° | 67.5° |
| O2 | C2 | C1 | O1 | 46.4° | 49.1° |
| H1 | O6 | C6 | H2 | 59.5° | 60.0° |
| H1 | O6 | C6 | H3 | 59.4° | 60.0° |
| H4 | C1 | C2 | H6 | 48.7° | 49.7° |
| H4 | C1 | O1 | H5 | 60.1° | 59.7° |
| H6 | C2 | O2 | H7 | 60.1° | 60.4° |
| H6 | C2 | C3 | H8 | 175.3° | 172.0° |
| H6 | C2 | C1 | O1 | 168.5° | 169.4° |
| H8 | C3 | O3 | H9 | 60.5° | 59.5° |
| H8 | C3 | C4 | H10 | 171.8° | 169.8° |
| H10 | C4 | O4 | H11 | 62.4° | 59.7° |
