FPP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12A | sing | 1.09Å | 1.12Å | |
| O1 | PA | sing | 1.61Å | 1.63Å | |
| C2 | C3 | doub | 1.31Å | 1.35Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | doub | 1.31Å | 1.37Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C10 | sing | 1.51Å | 1.55Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| C9 | C11 | sing | 1.53Å | 1.56Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | doub | 1.31Å | 1.38Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| PA | O1A | doub | 1.48Å | 1.57Å | |
| PA | O2A | sing | 1.61Å | 1.54Å | |
| PA | O3A | sing | 1.61Å | 1.54Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.55Å | |
| PB | O1B | doub | 1.48Å | 1.53Å | |
| PB | O2B | sing | 1.61Å | 1.51Å | |
| PB | O3B | sing | 1.61Å | 1.53Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 113.0° | 109.5° |
| O1 | C1 | H11 | 110.9° | 109.5° |
| O1 | C1 | H12A | 110.9° | 109.5° |
| C1 | O1 | PA | 122.7° | 106.8° |
| C2 | C1 | H11 | 110.9° | 109.4° |
| C2 | C1 | H12A | 110.9° | 109.5° |
| C1 | C2 | C3 | 125.7° | 120.0° |
| C1 | C2 | H2 | 123.6° | 120.0° |
| H11 | C1 | H12A | 99.4° | 109.5° |
| O1 | PA | O1A | 111.4° | 109.5° |
| O1 | PA | O2A | 100.1° | 109.5° |
| O1 | PA | O3A | 117.8° | 109.5° |
| C3 | C2 | H2 | 110.7° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | C5 | 118.4° | 120.0° |
| C4 | C3 | C5 | 120.3° | 120.0° |
| C3 | C4 | H41 | 121.3° | 109.4° |
| C3 | C4 | H42 | 108.0° | 109.5° |
| C3 | C4 | H43 | 108.0° | 109.5° |
| C3 | C5 | C6 | 112.7° | 109.5° |
| C3 | C5 | H51 | 111.0° | 109.5° |
| C3 | C5 | H52 | 111.0° | 109.5° |
| H41 | C4 | H42 | 108.0° | 109.4° |
| H41 | C4 | H43 | 107.9° | 109.5° |
| H42 | C4 | H43 | 101.9° | 109.5° |
| C6 | C5 | H51 | 111.1° | 109.4° |
| C6 | C5 | H52 | 111.0° | 109.5° |
| C5 | C6 | C7 | 116.4° | 109.5° |
| C5 | C6 | H61 | 109.7° | 109.5° |
| C5 | C6 | H62 | 109.7° | 109.5° |
| H51 | C5 | H52 | 99.3° | 109.5° |
| C7 | C6 | H61 | 109.7° | 109.4° |
| C7 | C6 | H62 | 109.7° | 109.5° |
| C6 | C7 | C8 | 129.8° | 120.0° |
| C6 | C7 | H7 | 122.4° | 120.0° |
| H61 | C6 | H62 | 100.5° | 109.5° |
| C8 | C7 | H7 | 107.8° | 120.0° |
| C7 | C8 | C10 | 121.6° | 120.0° |
| C7 | C8 | C9 | 118.4° | 120.0° |
| C10 | C8 | C9 | 120.0° | 120.0° |
| C8 | C10 | H101 | 121.5° | 109.5° |
| C8 | C10 | H102 | 107.9° | 109.4° |
| C8 | C10 | H103 | 107.9° | 109.5° |
| C8 | C9 | C11 | 114.3° | 109.5° |
| C8 | C9 | H91 | 110.4° | 109.4° |
| C8 | C9 | H92 | 110.5° | 109.5° |
| H101 | C10 | H102 | 107.9° | 109.5° |
| H101 | C10 | H103 | 108.0° | 109.5° |
| H102 | C10 | H103 | 102.0° | 109.4° |
| C11 | C9 | H91 | 110.4° | 109.5° |
| C11 | C9 | H92 | 110.4° | 109.5° |
| C9 | C11 | C12 | 116.5° | 109.5° |
| C9 | C11 | H111 | 109.7° | 109.5° |
| C9 | C11 | H112 | 109.7° | 109.4° |
| H91 | C9 | H92 | 99.9° | 109.5° |
| C12 | C11 | H111 | 109.6° | 109.4° |
| C12 | C11 | H112 | 109.6° | 109.5° |
| C11 | C12 | C13 | 128.9° | 120.0° |
| C11 | C12 | H12 | 122.1° | 120.0° |
| H111 | C11 | H112 | 100.6° | 109.5° |
| C13 | C12 | H12 | 109.1° | 120.0° |
| C12 | C13 | C14 | 125.2° | 120.0° |
| C12 | C13 | C15 | 123.9° | 120.0° |
| C14 | C13 | C15 | 110.8° | 120.0° |
| C13 | C14 | H141 | 125.3° | 109.5° |
| C13 | C14 | H142 | 106.7° | 109.4° |
| C13 | C14 | H143 | 106.7° | 109.5° |
| C13 | C15 | H151 | 123.8° | 109.5° |
| C13 | C15 | H152 | 107.1° | 109.5° |
| C13 | C15 | H153 | 107.1° | 109.4° |
| H141 | C14 | H142 | 106.6° | 109.4° |
| H141 | C14 | H143 | 106.6° | 109.5° |
| H142 | C14 | H143 | 102.9° | 109.5° |
| H151 | C15 | H152 | 107.1° | 109.4° |
| H151 | C15 | H153 | 107.2° | 109.5° |
| H152 | C15 | H153 | 102.6° | 109.5° |
| O1A | PA | O2A | 117.4° | 109.4° |
| O1A | PA | O3A | 97.4° | 109.5° |
| O2A | PA | O3A | 113.7° | 109.5° |
| PA | O2A | HOA2 | 100.2° | 106.8° |
| PA | O3A | PB | 118.0° | 106.8° |
| O3A | PB | O1B | 114.4° | 109.4° |
| O3A | PB | O2B | 103.7° | 109.5° |
| O3A | PB | O3B | 120.2° | 109.5° |
| O1B | PB | O2B | 106.5° | 109.5° |
| O1B | PB | O3B | 101.3° | 109.4° |
| O2B | PB | O3B | 110.1° | 109.5° |
| PB | O2B | HOB2 | 103.7° | 106.8° |
| PB | O3B | HOB3 | 120.2° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 125.3° | 120.0° |
| O1 | C1 | C2 | H12A | 125.3° | 120.1° |
| O1 | C1 | H11 | H12A | 116.8° | 120.0° |
| O1 | C1 | C2 | C3 | 98.7° | 135.6° |
| O1 | C1 | C2 | H2 | 81.2° | 44.5° |
| C1 | O1 | PA | O1A | 92.1° | 60.0° |
| C1 | O1 | PA | O2A | 143.0° | 60.0° |
| C1 | O1 | PA | O3A | 19.3° | 180.0° |
| C2 | C1 | H11 | H12A | 116.8° | 120.0° |
| C2 | C1 | O1 | PA | 128.4° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 5.0° |
| C1 | C2 | C3 | C5 | 180.0° | 174.9° |
| H11 | C1 | O1 | PA | 3.1° | 60.0° |
| H11 | C1 | C2 | C3 | 136.0° | 104.4° |
| H11 | C1 | C2 | H2 | 44.0° | 75.5° |
| H12A | C1 | O1 | PA | 106.4° | 60.0° |
| H12A | C1 | C2 | C3 | 26.5° | 15.5° |
| H12A | C1 | C2 | H2 | 153.5° | 164.5° |
| O1 | PA | O1A | O2A | 114.6° | 120.0° |
| O1 | PA | O1A | O3A | 123.8° | 120.0° |
| O1 | PA | O2A | O3A | 126.6° | 120.0° |
| O1 | PA | O2A | HOA2 | 180.0° | 60.0° |
| O1 | PA | O3A | PB | 73.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.4° | 179.9° |
| C2 | C3 | C4 | H41 | 179.9° | 63.1° |
| C2 | C3 | C4 | H42 | 54.7° | 177.0° |
| C2 | C3 | C4 | H43 | 54.8° | 57.0° |
| C2 | C3 | C5 | C6 | 6.8° | 89.9° |
| C2 | C3 | C5 | H51 | 132.1° | 30.1° |
| C2 | C3 | C5 | H52 | 118.5° | 150.1° |
| H2 | C2 | C3 | C4 | 179.5° | 174.9° |
| H2 | C2 | C3 | C5 | 0.1° | 5.2° |
| C3 | C4 | H41 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H43 | 125.2° | 120.0° |
| C3 | C4 | H42 | H43 | 113.6° | 120.0° |
| C4 | C3 | C5 | C6 | 172.6° | 90.0° |
| C4 | C3 | C5 | H51 | 47.3° | 150.0° |
| C4 | C3 | C5 | H52 | 62.1° | 30.0° |
| C5 | C3 | C4 | H41 | 0.7° | 117.0° |
| C5 | C3 | C4 | H42 | 124.6° | 2.9° |
| C5 | C3 | C4 | H43 | 125.9° | 122.9° |
| C3 | C5 | C6 | H51 | 125.3° | 120.0° |
| C3 | C5 | C6 | H52 | 125.3° | 120.0° |
| C3 | C5 | H51 | H52 | 116.9° | 120.0° |
| C3 | C5 | C6 | C7 | 177.8° | 180.0° |
| C3 | C5 | C6 | H61 | 52.5° | 60.0° |
| C3 | C5 | C6 | H62 | 57.0° | 60.0° |
| H41 | C4 | H42 | H43 | 113.5° | 120.0° |
| C6 | C5 | H51 | H52 | 116.9° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 115.5° | 120.0° |
| C5 | C6 | C7 | C8 | 146.7° | 125.7° |
| C5 | C6 | C7 | H7 | 33.4° | 54.3° |
| H51 | C5 | C6 | C7 | 56.9° | 60.0° |
| H51 | C5 | C6 | H61 | 177.8° | 179.9° |
| H51 | C5 | C6 | H62 | 68.3° | 60.0° |
| H52 | C5 | C6 | C7 | 52.5° | 60.0° |
| H52 | C5 | C6 | H61 | 72.7° | 60.0° |
| H52 | C5 | C6 | H62 | 177.8° | 180.0° |
| C7 | C6 | H61 | H62 | 115.5° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 0.7° | 5.7° |
| C6 | C7 | C8 | C9 | 179.1° | 174.3° |
| H61 | C6 | C7 | C8 | 88.1° | 114.3° |
| H61 | C6 | C7 | H7 | 91.9° | 65.7° |
| H62 | C6 | C7 | C8 | 21.4° | 5.7° |
| H62 | C6 | C7 | H7 | 158.6° | 174.3° |
| C7 | C8 | C10 | C9 | 179.8° | 180.0° |
| C7 | C8 | C10 | H101 | 180.0° | 54.9° |
| C7 | C8 | C10 | H102 | 54.7° | 174.9° |
| C7 | C8 | C10 | H103 | 54.7° | 65.2° |
| C7 | C8 | C9 | C11 | 105.7° | 90.0° |
| C7 | C8 | C9 | H91 | 19.6° | 30.0° |
| C7 | C8 | C9 | H92 | 129.1° | 150.0° |
| H7 | C7 | C8 | C10 | 179.3° | 174.3° |
| H7 | C7 | C8 | C9 | 0.9° | 5.7° |
| C8 | C10 | H101 | H102 | 125.2° | 120.0° |
| C8 | C10 | H101 | H103 | 125.3° | 120.1° |
| C8 | C10 | H102 | H103 | 113.4° | 119.9° |
| C10 | C8 | C9 | C11 | 74.5° | 90.0° |
| C10 | C8 | C9 | H91 | 160.3° | 150.0° |
| C10 | C8 | C9 | H92 | 50.7° | 30.0° |
| C9 | C8 | C10 | H101 | 0.2° | 125.1° |
| C9 | C8 | C10 | H102 | 125.1° | 5.0° |
| C9 | C8 | C10 | H103 | 125.5° | 114.9° |
| C8 | C9 | C11 | H91 | 125.2° | 120.0° |
| C8 | C9 | C11 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 116.3° | 120.0° |
| C8 | C9 | C11 | C12 | 86.2° | NaN° |
| C8 | C9 | C11 | H111 | 148.5° | 60.0° |
| C8 | C9 | C11 | H112 | 39.0° | 60.0° |
| H101 | C10 | H102 | H103 | 113.6° | 120.0° |
| C11 | C9 | H91 | H92 | 116.3° | 120.0° |
| C9 | C11 | C12 | H111 | 125.2° | 120.0° |
| C9 | C11 | C12 | H112 | 125.3° | 120.0° |
| C9 | C11 | H111 | H112 | 115.5° | 120.0° |
| C9 | C11 | C12 | C13 | 154.4° | 125.6° |
| C9 | C11 | C12 | H12 | 25.6° | 54.3° |
| H91 | C9 | C11 | C12 | 39.0° | 60.0° |
| H91 | C9 | C11 | H111 | 86.3° | 180.0° |
| H91 | C9 | C11 | H112 | 164.2° | 60.0° |
| H92 | C9 | C11 | C12 | 148.5° | 60.0° |
| H92 | C9 | C11 | H111 | 23.3° | 60.0° |
| H92 | C9 | C11 | H112 | 86.3° | 180.0° |
| C12 | C11 | H111 | H112 | 115.4° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 176.7° | 174.4° |
| C11 | C12 | C13 | C15 | 0.3° | 5.7° |
| H111 | C11 | C12 | C13 | 80.4° | 114.3° |
| H111 | C11 | C12 | H12 | 99.6° | 65.7° |
| H112 | C11 | C12 | C13 | 29.1° | 5.7° |
| H112 | C11 | C12 | H12 | 150.9° | 174.3° |
| C12 | C13 | C14 | C15 | 176.8° | 179.9° |
| C12 | C13 | C14 | H141 | 180.0° | 179.9° |
| C12 | C13 | C14 | H142 | 54.7° | 59.9° |
| C12 | C13 | C14 | H143 | 54.7° | 60.1° |
| C12 | C13 | C15 | H151 | 180.0° | 54.9° |
| C12 | C13 | C15 | H152 | 54.7° | 174.8° |
| C12 | C13 | C15 | H153 | 54.7° | 65.2° |
| H12 | C12 | C13 | C14 | 3.3° | 5.6° |
| H12 | C12 | C13 | C15 | 179.7° | 174.3° |
| C13 | C14 | H141 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H143 | 125.3° | 120.0° |
| C13 | C14 | H142 | H143 | 112.1° | 120.0° |
| C14 | C13 | C15 | H151 | 3.1° | 125.0° |
| C14 | C13 | C15 | H152 | 122.1° | 5.1° |
| C14 | C13 | C15 | H153 | 128.4° | 114.9° |
| C15 | C13 | C14 | H141 | 3.2° | 0.0° |
| C15 | C13 | C14 | H142 | 128.5° | 120.0° |
| C15 | C13 | C14 | H143 | 122.1° | 120.0° |
| C13 | C15 | H151 | H152 | 125.2° | 120.0° |
| C13 | C15 | H151 | H153 | 125.3° | 120.0° |
| C13 | C15 | H152 | H153 | 112.6° | 120.0° |
| H141 | C14 | H142 | H143 | 112.0° | 120.0° |
| H151 | C15 | H152 | H153 | 112.7° | 120.0° |
| O1A | PA | O2A | O3A | 112.7° | 120.0° |
| O1A | PA | O2A | HOA2 | 59.3° | 180.0° |
| O1A | PA | O3A | PB | 168.0° | 60.0° |
| O2A | PA | O3A | PB | 43.7° | 60.0° |
| O3A | PA | O2A | HOA2 | 53.4° | 60.0° |
| PA | O3A | PB | O1B | 53.7° | 60.0° |
| PA | O3A | PB | O2B | 169.3° | 180.0° |
| PA | O3A | PB | O3B | 67.2° | 60.0° |
| O3A | PB | O1B | O2B | 113.9° | 120.0° |
| O3A | PB | O1B | O3B | 130.9° | 120.0° |
| O3A | PB | O2B | O3B | 129.9° | 120.0° |
| O3A | PB | O2B | HOB2 | 180.0° | 180.0° |
| O3A | PB | O3B | HOB3 | 180.0° | 60.0° |
| O1B | PB | O2B | O3B | 109.0° | 120.0° |
| O1B | PB | O2B | HOB2 | 59.0° | 60.0° |
| O1B | PB | O3B | HOB3 | 52.8° | 180.0° |
| O2B | PB | O3B | HOB3 | 59.6° | 60.0° |
| O3B | PB | O2B | HOB2 | 50.1° | 60.0° |
