FDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2A | PA | doub | 1.48Å | 1.61Å | |
| O3A | PA | sing | 1.61Å | 1.61Å | |
| PA | O1A | sing | 1.61Å | 1.48Å | |
| PA | O1 | sing | 1.61Å | 1.61Å | |
| O2B | PB | doub | 1.48Å | 1.61Å | |
| O1B | PB | sing | 1.61Å | 1.48Å | |
| O3B | PB | sing | 1.61Å | 1.61Å | |
| PB | O3A | sing | 1.61Å | 1.61Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| O1A | HO1A | sing | 0.97Å | 0.95Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å | |
| C2 | C3 | doub | 1.31Å | 1.31Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| O3B | HO3B | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | C7 | doub | 1.31Å | 1.31Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.31Å | 1.31Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| F2 | C14 | sing | 1.40Å | 1.37Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | F1 | sing | 1.40Å | 1.31Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2A | PA | O3A | 109.4° | 109.5° |
| O2A | PA | O1A | 109.5° | 109.5° |
| O2A | PA | O1 | 109.4° | 109.5° |
| O3A | PA | O1A | 109.5° | 109.4° |
| O3A | PA | O1 | 109.5° | 109.5° |
| PA | O3A | PB | 106.8° | 134.0° |
| O1A | PA | O1 | 109.5° | 109.5° |
| PA | O1A | HO1A | 109.5° | 114.0° |
| PA | O1 | C1 | 106.9° | 123.0° |
| O2B | PB | O1B | 109.5° | 109.5° |
| O2B | PB | O3B | 109.5° | 109.5° |
| O2B | PB | O3A | 109.4° | 109.5° |
| O1B | PB | O3B | 109.5° | 109.5° |
| O1B | PB | O3A | 109.5° | 109.5° |
| PB | O1B | HO1B | 109.5° | 114.0° |
| O3B | PB | O3A | 109.4° | 109.5° |
| PB | O3B | HO3B | 109.5° | 114.0° |
| O1 | C1 | C2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.4° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | C5 | 120.0° | 120.0° |
| C4 | C3 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H4A | 109.4° | 109.4° |
| C3 | C4 | H4B | 109.5° | 109.5° |
| C3 | C5 | C6 | 109.5° | 109.4° |
| C3 | C5 | H5 | 109.5° | 109.5° |
| C3 | C5 | H5A | 109.4° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.5° |
| H4 | C4 | H4B | 109.4° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| C6 | C5 | H5 | 109.5° | 109.5° |
| C6 | C5 | H5A | 109.4° | 109.5° |
| C5 | C6 | C7 | 109.6° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.5° |
| C5 | C6 | H6A | 109.4° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.4° |
| C7 | C6 | H6A | 109.4° | 109.5° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C7 | C8 | C10 | 120.0° | 120.0° |
| C9 | C8 | C10 | 120.0° | 120.0° |
| C8 | C9 | C11 | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.4° |
| C8 | C9 | H9A | 109.5° | 109.4° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.4° | 109.5° |
| C11 | C9 | H9 | 109.5° | 109.5° |
| C11 | C9 | H9A | 109.5° | 109.5° |
| C9 | C11 | C12 | 109.5° | 109.5° |
| C9 | C11 | H11 | 109.4° | 109.5° |
| C9 | C11 | H11A | 109.4° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C12 | C11 | H11 | 109.5° | 109.5° |
| C12 | C11 | H11A | 109.4° | 109.4° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | C15 | 120.0° | 120.0° |
| C12 | C13 | C14 | 117.8° | 120.0° |
| C15 | C13 | C14 | 122.1° | 120.0° |
| C13 | C15 | F1 | 124.9° | 109.4° |
| C13 | C15 | H15 | 104.6° | 109.5° |
| C13 | C15 | H15A | 101.0° | 109.5° |
| C13 | C14 | F2 | 109.6° | 109.5° |
| C13 | C14 | H14 | 109.4° | 109.5° |
| C13 | C14 | H14A | 109.4° | 109.5° |
| F2 | C14 | H14 | 109.4° | 109.5° |
| F2 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| F1 | C15 | H15 | 104.6° | 109.5° |
| F1 | C15 | H15A | 101.0° | 109.4° |
| H15 | C15 | H15A | 122.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2A | PA | O3A | O1A | 120.0° | 120.0° |
| O2A | PA | O3A | O1 | 119.9° | 120.0° |
| O2A | PA | O1A | O1 | 119.9° | 120.1° |
| O2A | PA | O3A | PB | 23.1° | 40.0° |
| O2A | PA | O1 | C1 | 3.5° | 55.0° |
| O2A | PA | O1A | HO1A | 24.2° | 180.0° |
| O3A | PA | O1A | O1 | 120.1° | 120.0° |
| PA | O3A | PB | O2B | 72.9° | 45.0° |
| PA | O3A | PB | O1B | 47.1° | 75.0° |
| PA | O3A | PB | O3B | 167.1° | 165.0° |
| O3A | PA | O1 | C1 | 116.5° | 175.0° |
| O3A | PA | O1A | HO1A | 95.7° | 60.0° |
| O1A | PA | O3A | PB | 96.9° | 80.0° |
| O1A | PA | O1 | C1 | 123.5° | 65.0° |
| O1 | PA | O3A | PB | 143.0° | 160.0° |
| PA | O1 | C1 | C2 | 134.3° | 180.0° |
| PA | O1 | C1 | H1 | 105.7° | 60.0° |
| PA | O1 | C1 | H1A | 14.4° | 60.0° |
| O1 | PA | O1A | HO1A | 144.2° | 60.0° |
| O2B | PB | O1B | O3B | 120.1° | 120.0° |
| O2B | PB | O1B | O3A | 120.0° | 120.0° |
| O2B | PB | O3B | O3A | 119.9° | 120.0° |
| O2B | PB | O1B | HO1B | 42.9° | 180.0° |
| O2B | PB | O3B | HO3B | 122.1° | 60.0° |
| O1B | PB | O3B | O3A | 120.0° | 120.0° |
| O1B | PB | O3B | HO3B | 117.8° | 60.0° |
| O3B | PB | O1B | HO1B | 77.2° | 60.0° |
| O3A | PB | O1B | HO1B | 162.8° | 60.0° |
| O3A | PB | O3B | HO3B | 2.2° | 180.0° |
| O1 | C1 | C2 | H1 | 120.0° | 120.0° |
| O1 | C1 | C2 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1A | 120.0° | 120.0° |
| O1 | C1 | C2 | C3 | 111.8° | 132.5° |
| O1 | C1 | C2 | H2 | 68.2° | 47.5° |
| C2 | C1 | H1 | H1A | 120.0° | 119.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 3.2° | 6.2° |
| C1 | C2 | C3 | C5 | 176.9° | 173.8° |
| H1 | C1 | C2 | C3 | 8.1° | 107.5° |
| H1 | C1 | C2 | H2 | 171.9° | 72.5° |
| H1A | C1 | C2 | C3 | 128.2° | 12.4° |
| H1A | C1 | C2 | H2 | 51.8° | 167.5° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H4 | 122.1° | 84.6° |
| C2 | C3 | C4 | H4A | 2.1° | 155.5° |
| C2 | C3 | C4 | H4B | 117.9° | 35.5° |
| C2 | C3 | C5 | C6 | 6.7° | 95.0° |
| C2 | C3 | C5 | H5 | 126.7° | 145.0° |
| C2 | C3 | C5 | H5A | 113.3° | 25.0° |
| H2 | C2 | C3 | C4 | 176.8° | 173.9° |
| H2 | C2 | C3 | C5 | 3.1° | 6.1° |
| C3 | C4 | H4 | H4A | 120.0° | 119.9° |
| C3 | C4 | H4 | H4B | 120.0° | 120.0° |
| C3 | C4 | H4A | H4B | 120.0° | 120.0° |
| C4 | C3 | C5 | C6 | 173.2° | 85.0° |
| C4 | C3 | C5 | H5 | 53.2° | 35.0° |
| C4 | C3 | C5 | H5A | 66.9° | 155.0° |
| C5 | C3 | C4 | H4 | 57.8° | 95.4° |
| C5 | C3 | C4 | H4A | 177.8° | 24.6° |
| C5 | C3 | C4 | H4B | 62.2° | 144.5° |
| C3 | C5 | C6 | H5 | 120.0° | 120.0° |
| C3 | C5 | C6 | H5A | 120.0° | 120.0° |
| C3 | C5 | H5 | H5A | 120.0° | 120.0° |
| C3 | C5 | C6 | C7 | 100.7° | 180.0° |
| C3 | C5 | C6 | H6 | 19.3° | 60.0° |
| C3 | C5 | C6 | H6A | 139.3° | 60.0° |
| H4 | C4 | H4A | H4B | 120.0° | 120.1° |
| C6 | C5 | H5 | H5A | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6A | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 134.8° | 119.9° |
| C5 | C6 | C7 | H7 | 45.2° | 60.1° |
| H5 | C5 | C6 | C7 | 139.3° | 60.0° |
| H5 | C5 | C6 | H6 | 100.7° | 180.0° |
| H5 | C5 | C6 | H6A | 19.3° | 60.0° |
| H5A | C5 | C6 | C7 | 19.2° | 60.0° |
| H5A | C5 | C6 | H6 | 139.3° | 60.0° |
| H5A | C5 | C6 | H6A | 100.7° | 180.0° |
| C7 | C6 | H6 | H6A | 120.0° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 176.9° | 173.3° |
| C6 | C7 | C8 | C10 | 3.2° | 6.8° |
| H6 | C6 | C7 | C8 | 14.8° | 0.1° |
| H6 | C6 | C7 | H7 | 165.2° | 179.8° |
| H6A | C6 | C7 | C8 | 105.2° | 120.1° |
| H6A | C6 | C7 | H7 | 74.8° | 59.9° |
| C7 | C8 | C9 | C10 | 179.9° | 179.9° |
| C7 | C8 | C9 | C11 | 127.0° | 94.9° |
| C7 | C8 | C9 | H9 | 113.0° | 145.0° |
| C7 | C8 | C9 | H9A | 7.0° | 25.1° |
| C7 | C8 | C10 | H10 | 39.7° | 84.1° |
| C7 | C8 | C10 | H10A | 159.7° | 155.9° |
| C7 | C8 | C10 | H10B | 80.3° | 35.9° |
| H7 | C7 | C8 | C9 | 3.1° | 6.7° |
| H7 | C7 | C8 | C10 | 176.8° | 173.2° |
| C8 | C9 | C11 | H9 | 120.0° | 119.9° |
| C8 | C9 | C11 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9A | 120.0° | 119.9° |
| C9 | C8 | C10 | H10 | 140.3° | 96.0° |
| C9 | C8 | C10 | H10A | 20.2° | 24.0° |
| C9 | C8 | C10 | H10B | 99.7° | 144.0° |
| C8 | C9 | C11 | C12 | 23.9° | 180.0° |
| C8 | C9 | C11 | H11 | 96.1° | 60.0° |
| C8 | C9 | C11 | H11A | 143.9° | 60.0° |
| C10 | C8 | C9 | C11 | 53.1° | 85.0° |
| C10 | C8 | C9 | H9 | 66.9° | 35.0° |
| C10 | C8 | C9 | H9A | 173.0° | 155.0° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C11 | C9 | H9 | H9A | 120.0° | 120.1° |
| C9 | C11 | C12 | H11 | 120.0° | 120.1° |
| C9 | C11 | C12 | H11A | 120.0° | 120.0° |
| C9 | C11 | H11 | H11A | 120.0° | 120.0° |
| C9 | C11 | C12 | C13 | 141.6° | 117.3° |
| C9 | C11 | C12 | H12 | 38.3° | 62.6° |
| H9 | C9 | C11 | C12 | 143.9° | 60.0° |
| H9 | C9 | C11 | H11 | 23.9° | 179.9° |
| H9 | C9 | C11 | H11A | 96.1° | 59.9° |
| H9A | C9 | C11 | C12 | 96.1° | 60.1° |
| H9A | C9 | C11 | H11 | 143.9° | 60.0° |
| H9A | C9 | C11 | H11A | 23.9° | 180.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| C12 | C11 | H11 | H11A | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C15 | 1.5° | 1.6° |
| C11 | C12 | C13 | C14 | 179.8° | 178.5° |
| H11 | C11 | C12 | C13 | 21.7° | 2.8° |
| H11 | C11 | C12 | H12 | 158.3° | 177.3° |
| H11A | C11 | C12 | C13 | 98.4° | 122.8° |
| H11A | C11 | C12 | H12 | 81.6° | 57.3° |
| C12 | C13 | C15 | C14 | 178.7° | 179.9° |
| C12 | C13 | C14 | F2 | 172.4° | 94.9° |
| C12 | C13 | C14 | H14 | 67.6° | 145.0° |
| C12 | C13 | C14 | H14A | 52.5° | 25.1° |
| C12 | C13 | C15 | F1 | 24.0° | 88.5° |
| C12 | C13 | C15 | H15 | 96.0° | 151.4° |
| C12 | C13 | C15 | H15A | 135.9° | 31.4° |
| H12 | C12 | C13 | C15 | 178.5° | 178.4° |
| H12 | C12 | C13 | C14 | 0.2° | 1.5° |
| C15 | C13 | C14 | F2 | 8.8° | 85.0° |
| C15 | C13 | C14 | H14 | 111.2° | 35.1° |
| C15 | C13 | C14 | H14A | 128.8° | 155.0° |
| C13 | C15 | F1 | H15 | 120.0° | 120.0° |
| C13 | C15 | F1 | H15A | 111.9° | 120.0° |
| C13 | C15 | H15 | H15A | 113.6° | 120.0° |
| C13 | C14 | F2 | H14 | 120.0° | 120.1° |
| C13 | C14 | F2 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14A | 119.9° | 119.9° |
| C14 | C13 | C15 | F1 | 157.3° | 91.6° |
| C14 | C13 | C15 | H15 | 82.7° | 28.5° |
| C14 | C13 | C15 | H15A | 45.4° | 148.5° |
| F2 | C14 | H14 | H14A | 120.0° | 120.0° |
| F1 | C15 | H15 | H15A | 113.6° | 120.0° |
