FFF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
PA | O1A | doub | 1.48Å | 1.48Å | |
PA | O2A | sing | 1.61Å | 1.48Å | |
PA | O5A | sing | 1.61Å | 1.61Å | |
PA | O3A | sing | 1.61Å | 1.61Å | |
O2A | HOA2 | sing | 0.97Å | 0.95Å | |
O5A | C1 | sing | 1.43Å | 1.40Å | |
PB | O1B | doub | 1.48Å | 1.48Å | |
PB | O2B | sing | 1.61Å | 1.48Å | |
PB | O3A | sing | 1.61Å | 1.60Å | |
PB | O3B | sing | 1.61Å | 1.48Å | |
O2B | HOB2 | sing | 0.97Å | 0.95Å | |
O3B | HOB3 | sing | 0.97Å | 0.95Å | |
C1 | C2 | sing | 1.51Å | 1.53Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C1 | H12 | sing | 1.09Å | 1.12Å | |
C2 | C3 | doub | 1.31Å | 1.35Å | |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | sing | 1.51Å | 1.50Å | |
C3 | C14 | sing | 1.51Å | 1.51Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.51Å | 1.53Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C6 | C7 | doub | 1.31Å | 1.34Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C8 | sing | 1.51Å | 1.51Å | |
C7 | C13 | sing | 1.51Å | 1.50Å | |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C9 | C10 | sing | 1.51Å | 1.53Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
C10 | C11 | doub | 1.31Å | 1.35Å | |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | C12 | sing | 1.51Å | 1.49Å | |
C11 | C15 | sing | 1.51Å | 1.50Å | |
C12 | H121 | sing | 1.09Å | 1.12Å | |
C12 | H122 | sing | 1.09Å | 1.11Å | |
C12 | H123 | sing | 1.09Å | 1.12Å | |
C15 | H151 | sing | 1.09Å | 1.12Å | |
C15 | H152 | sing | 1.09Å | 1.12Å | |
C15 | H153 | sing | 1.09Å | 1.12Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.09Å | 1.12Å | |
C13 | H133 | sing | 1.09Å | 1.11Å | |
C14 | F1 | sing | 1.40Å | 1.32Å | |
C14 | F2 | sing | 1.40Å | 1.32Å | |
C14 | F3 | sing | 1.40Å | 1.32Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1A | PA | O2A | 120.2° | 109.4° |
O1A | PA | O5A | 109.0° | 109.5° |
O1A | PA | O3A | 108.0° | 109.5° |
O2A | PA | O5A | 108.5° | 109.5° |
O2A | PA | O3A | 107.9° | 109.5° |
PA | O2A | HOA2 | 120.2° | 106.8° |
O5A | PA | O3A | 101.6° | 109.5° |
PA | O5A | C1 | 117.0° | 106.8° |
PA | O3A | PB | 125.5° | 106.8° |
O5A | C1 | C2 | 110.9° | 109.5° |
O5A | C1 | H11 | 111.7° | 109.5° |
O5A | C1 | H12 | 111.6° | 109.5° |
O1B | PB | O2B | 115.0° | 109.5° |
O1B | PB | O3A | 102.0° | 109.5° |
O1B | PB | O3B | 115.6° | 109.4° |
O2B | PB | O3A | 102.8° | 109.5° |
O2B | PB | O3B | 115.3° | 109.5° |
PB | O2B | HOB2 | 115.0° | 106.8° |
O3A | PB | O3B | 103.2° | 109.5° |
PB | O3B | HOB3 | 115.6° | 106.7° |
C2 | C1 | H11 | 111.7° | 109.4° |
C2 | C1 | H12 | 111.7° | 109.4° |
C1 | C2 | C3 | 120.8° | 120.0° |
C1 | C2 | H2 | 125.9° | 119.9° |
H11 | C1 | H12 | 98.7° | 109.5° |
C3 | C2 | H2 | 113.3° | 120.1° |
C2 | C3 | C4 | 119.2° | 120.0° |
C2 | C3 | C14 | 120.7° | 120.0° |
C4 | C3 | C14 | 119.4° | 120.0° |
C3 | C4 | C5 | 116.5° | 109.5° |
C3 | C4 | H41 | 109.7° | 109.5° |
C3 | C4 | H42 | 109.7° | 109.5° |
C3 | C14 | F1 | 111.6° | 109.5° |
C3 | C14 | F2 | 110.3° | 109.5° |
C3 | C14 | F3 | 109.3° | 109.4° |
C5 | C4 | H41 | 109.7° | 109.5° |
C5 | C4 | H42 | 109.7° | 109.5° |
C4 | C5 | C6 | 114.4° | 109.5° |
C4 | C5 | H51 | 110.4° | 109.4° |
C4 | C5 | H52 | 110.4° | 109.5° |
H41 | C4 | H42 | 100.5° | 109.5° |
C6 | C5 | H51 | 110.4° | 109.5° |
C6 | C5 | H52 | 110.4° | 109.5° |
C5 | C6 | C7 | 120.3° | 120.0° |
C5 | C6 | H6 | 126.7° | 120.0° |
H51 | C5 | H52 | 99.9° | 109.5° |
C7 | C6 | H6 | 113.0° | 120.0° |
C6 | C7 | C8 | 119.2° | 120.0° |
C6 | C7 | C13 | 119.2° | 120.0° |
C8 | C7 | C13 | 119.5° | 120.0° |
C7 | C8 | C9 | 119.2° | 109.5° |
C7 | C8 | H81 | 108.7° | 109.4° |
C7 | C8 | H82 | 108.7° | 109.5° |
C7 | C13 | H131 | 119.2° | 109.5° |
C7 | C13 | H132 | 108.7° | 109.5° |
C7 | C13 | H133 | 108.7° | 109.5° |
C9 | C8 | H81 | 108.7° | 109.5° |
C9 | C8 | H82 | 108.6° | 109.5° |
C8 | C9 | C10 | 114.3° | 109.5° |
C8 | C9 | H91 | 110.5° | 109.5° |
C8 | C9 | H92 | 110.5° | 109.5° |
H81 | C8 | H82 | 101.4° | 109.5° |
C10 | C9 | H91 | 110.4° | 109.4° |
C10 | C9 | H92 | 110.4° | 109.5° |
C9 | C10 | C11 | 120.4° | 120.0° |
C9 | C10 | H10 | 126.2° | 120.0° |
H91 | C9 | H92 | 99.8° | 109.5° |
C11 | C10 | H10 | 113.4° | 120.0° |
C10 | C11 | C12 | 119.4° | 120.0° |
C10 | C11 | C15 | 119.6° | 120.0° |
C12 | C11 | C15 | 119.3° | 120.0° |
C11 | C12 | H121 | 119.4° | 109.5° |
C11 | C12 | H122 | 108.6° | 109.5° |
C11 | C12 | H123 | 108.6° | 109.5° |
C11 | C15 | H151 | 119.6° | 109.5° |
C11 | C15 | H152 | 108.6° | 109.4° |
C11 | C15 | H153 | 108.6° | 109.5° |
H121 | C12 | H122 | 108.7° | 109.5° |
H121 | C12 | H123 | 108.6° | 109.5° |
H122 | C12 | H123 | 101.4° | 109.4° |
H151 | C15 | H152 | 108.5° | 109.5° |
H151 | C15 | H153 | 108.6° | 109.4° |
H152 | C15 | H153 | 101.4° | 109.5° |
H131 | C13 | H132 | 108.7° | 109.4° |
H131 | C13 | H133 | 108.8° | 109.5° |
H132 | C13 | H133 | 101.3° | 109.5° |
F1 | C14 | F2 | 107.7° | 109.4° |
F1 | C14 | F3 | 107.9° | 109.5° |
F2 | C14 | F3 | 110.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1A | PA | O2A | O5A | 126.3° | 120.0° |
O1A | PA | O2A | O3A | 124.4° | 120.0° |
O1A | PA | O5A | O3A | 113.9° | 120.0° |
O1A | PA | O2A | HOA2 | 180.0° | 180.0° |
O1A | PA | O5A | C1 | 56.1° | 60.0° |
O1A | PA | O3A | PB | 59.5° | 60.0° |
O2A | PA | O5A | O3A | 113.6° | 120.0° |
O2A | PA | O5A | C1 | 171.4° | 60.0° |
O2A | PA | O3A | PB | 71.8° | 60.0° |
O5A | PA | O2A | HOA2 | 53.7° | 60.0° |
O5A | PA | O3A | PB | 174.1° | 180.0° |
PA | O5A | C1 | C2 | 177.7° | 180.0° |
PA | O5A | C1 | H11 | 52.5° | 60.0° |
PA | O5A | C1 | H12 | 57.0° | 60.0° |
O3A | PA | O2A | HOA2 | 55.6° | 60.0° |
O3A | PA | O5A | C1 | 57.8° | 180.0° |
PA | O3A | PB | O1B | 47.7° | 60.0° |
PA | O3A | PB | O2B | 71.8° | 180.0° |
PA | O3A | PB | O3B | 168.0° | 60.0° |
O5A | C1 | C2 | H11 | 125.2° | 120.0° |
O5A | C1 | C2 | H12 | 125.2° | 120.0° |
O5A | C1 | H11 | H12 | 117.6° | 120.0° |
O5A | C1 | C2 | C3 | 178.1° | 135.5° |
O5A | C1 | C2 | H2 | 1.9° | 44.5° |
O1B | PB | O2B | O3A | 110.0° | 120.0° |
O1B | PB | O2B | O3B | 138.5° | 120.0° |
O1B | PB | O3A | O3B | 120.3° | 120.0° |
O1B | PB | O2B | HOB2 | 180.0° | 59.9° |
O1B | PB | O3B | HOB3 | 180.0° | 180.0° |
O2B | PB | O3A | O3B | 120.2° | 120.0° |
O2B | PB | O3B | HOB3 | 41.8° | 60.0° |
O3A | PB | O2B | HOB2 | 69.9° | 180.0° |
O3A | PB | O3B | HOB3 | 69.5° | 60.0° |
O3B | PB | O2B | HOB2 | 41.5° | 60.0° |
C2 | C1 | H11 | H12 | 117.6° | 120.0° |
C1 | C2 | C3 | H2 | 179.9° | 180.0° |
C1 | C2 | C3 | C4 | 169.7° | 179.0° |
C1 | C2 | C3 | C14 | 0.2° | 1.0° |
H11 | C1 | C2 | C3 | 56.7° | 104.5° |
H11 | C1 | C2 | H2 | 123.4° | 75.5° |
H12 | C1 | C2 | C3 | 52.9° | 15.5° |
H12 | C1 | C2 | H2 | 127.1° | 164.5° |
C2 | C3 | C4 | C14 | 170.0° | 180.0° |
C2 | C3 | C4 | C5 | 112.8° | 90.0° |
C2 | C3 | C4 | H41 | 121.9° | 30.0° |
C2 | C3 | C4 | H42 | 12.5° | 150.0° |
C2 | C3 | C14 | F1 | 178.4° | 55.1° |
C2 | C3 | C14 | F2 | 58.8° | 175.0° |
C2 | C3 | C14 | F3 | 62.3° | 65.0° |
H2 | C2 | C3 | C4 | 10.2° | 1.0° |
H2 | C2 | C3 | C14 | 179.9° | 179.0° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 115.4° | 120.0° |
C3 | C4 | C5 | C6 | 115.7° | 180.0° |
C3 | C4 | C5 | H51 | 9.5° | 60.0° |
C3 | C4 | C5 | H52 | 119.0° | 60.0° |
C4 | C3 | C14 | F1 | 8.5° | 124.9° |
C4 | C3 | C14 | F2 | 111.1° | 4.9° |
C4 | C3 | C14 | F3 | 127.8° | 115.0° |
C14 | C3 | C4 | C5 | 77.2° | 90.1° |
C14 | C3 | C4 | H41 | 48.1° | 150.0° |
C14 | C3 | C4 | H42 | 157.6° | 30.0° |
C3 | C14 | F1 | F2 | 121.1° | 120.0° |
C3 | C14 | F1 | F3 | 120.1° | 120.0° |
C3 | C14 | F2 | F3 | 120.7° | 119.9° |
C5 | C4 | H41 | H42 | 115.5° | 120.0° |
C4 | C5 | C6 | H51 | 125.2° | 120.0° |
C4 | C5 | C6 | H52 | 125.2° | 120.0° |
C4 | C5 | H51 | H52 | 116.2° | 120.0° |
C4 | C5 | C6 | C7 | 87.9° | 125.6° |
C4 | C5 | C6 | H6 | 92.1° | 54.5° |
H41 | C4 | C5 | C6 | 119.0° | 60.0° |
H41 | C4 | C5 | H51 | 115.7° | 180.0° |
H41 | C4 | C5 | H52 | 6.2° | 60.1° |
H42 | C4 | C5 | C6 | 9.5° | 60.0° |
H42 | C4 | C5 | H51 | 134.8° | 60.0° |
H42 | C4 | C5 | H52 | 115.7° | 180.0° |
C6 | C5 | H51 | H52 | 116.3° | 120.1° |
C5 | C6 | C7 | H6 | 180.0° | 179.9° |
C5 | C6 | C7 | C8 | 179.7° | 174.6° |
C5 | C6 | C7 | C13 | 17.2° | 5.4° |
H51 | C5 | C6 | C7 | 37.4° | 114.5° |
H51 | C5 | C6 | H6 | 142.7° | 65.4° |
H52 | C5 | C6 | C7 | 146.9° | 5.6° |
H52 | C5 | C6 | H6 | 33.1° | 174.5° |
C6 | C7 | C8 | C13 | 163.1° | 180.0° |
C6 | C7 | C8 | C9 | 133.1° | 90.0° |
C6 | C7 | C8 | H81 | 101.6° | 30.0° |
C6 | C7 | C8 | H82 | 7.9° | 150.0° |
C6 | C7 | C13 | H131 | 180.0° | 55.0° |
C6 | C7 | C13 | H132 | 54.8° | 175.0° |
C6 | C7 | C13 | H133 | 54.7° | 65.0° |
H6 | C6 | C7 | C8 | 0.3° | 5.5° |
H6 | C6 | C7 | C13 | 162.9° | 174.5° |
C7 | C8 | C9 | H81 | 125.3° | 120.0° |
C7 | C8 | C9 | H82 | 125.2° | 120.0° |
C7 | C8 | H81 | H82 | 114.4° | 120.0° |
C7 | C8 | C9 | C10 | 66.4° | 180.0° |
C7 | C8 | C9 | H91 | 168.3° | 60.0° |
C7 | C8 | C9 | H92 | 58.9° | 60.0° |
C8 | C7 | C13 | H131 | 16.9° | 125.0° |
C8 | C7 | C13 | H132 | 142.1° | 5.1° |
C8 | C7 | C13 | H133 | 108.4° | 115.0° |
C13 | C7 | C8 | C9 | 63.8° | 90.0° |
C13 | C7 | C8 | H81 | 61.5° | 150.0° |
C13 | C7 | C8 | H82 | 171.1° | 30.0° |
C7 | C13 | H131 | H132 | 125.2° | 120.0° |
C7 | C13 | H131 | H133 | 125.3° | 120.0° |
C7 | C13 | H132 | H133 | 114.4° | 120.0° |
C9 | C8 | H81 | H82 | 114.3° | 120.1° |
C8 | C9 | C10 | H91 | 125.3° | 120.0° |
C8 | C9 | C10 | H92 | 125.3° | 120.1° |
C8 | C9 | H91 | H92 | 116.3° | 120.1° |
C8 | C9 | C10 | C11 | 100.2° | 125.5° |
C8 | C9 | C10 | H10 | 79.8° | 54.5° |
H81 | C8 | C9 | C10 | 58.9° | 60.1° |
H81 | C8 | C9 | H91 | 66.4° | 180.0° |
H81 | C8 | C9 | H92 | 175.8° | 60.0° |
H82 | C8 | C9 | C10 | 168.4° | 60.0° |
H82 | C8 | C9 | H91 | 43.1° | 60.0° |
H82 | C8 | C9 | H92 | 66.3° | 180.0° |
C10 | C9 | H91 | H92 | 116.3° | 120.0° |
C9 | C10 | C11 | H10 | 179.9° | 180.0° |
C9 | C10 | C11 | C12 | 179.0° | 174.5° |
C9 | C10 | C11 | C15 | 15.6° | 5.5° |
H91 | C9 | C10 | C11 | 134.5° | 114.5° |
H91 | C9 | C10 | H10 | 45.5° | 65.5° |
H92 | C9 | C10 | C11 | 25.1° | 5.4° |
H92 | C9 | C10 | H10 | 154.9° | 174.5° |
C10 | C11 | C12 | C15 | 165.4° | 180.0° |
C10 | C11 | C12 | H121 | 180.0° | 180.0° |
C10 | C11 | C12 | H122 | 54.7° | 60.0° |
C10 | C11 | C12 | H123 | 54.8° | 60.0° |
C10 | C11 | C15 | H151 | 180.0° | 55.0° |
C10 | C11 | C15 | H152 | 54.8° | 174.9° |
C10 | C11 | C15 | H153 | 54.7° | 65.1° |
H10 | C10 | C11 | C12 | 1.0° | 5.5° |
H10 | C10 | C11 | C15 | 164.4° | 174.5° |
C11 | C12 | H121 | H122 | 125.3° | 120.1° |
C11 | C12 | H121 | H123 | 125.2° | 120.0° |
C11 | C12 | H122 | H123 | 114.3° | 120.0° |
C12 | C11 | C15 | H151 | 14.6° | 125.0° |
C12 | C11 | C15 | H152 | 110.6° | 5.1° |
C12 | C11 | C15 | H153 | 139.9° | 115.0° |
C15 | C11 | C12 | H121 | 14.5° | 0.0° |
C15 | C11 | C12 | H122 | 139.9° | 120.0° |
C15 | C11 | C12 | H123 | 110.6° | 120.0° |
C11 | C15 | H151 | H152 | 125.2° | 119.9° |
C11 | C15 | H151 | H153 | 125.3° | 120.1° |
C11 | C15 | H152 | H153 | 114.3° | 120.0° |
H121 | C12 | H122 | H123 | 114.3° | 120.0° |
H151 | C15 | H152 | H153 | 114.2° | 120.0° |
H131 | C13 | H132 | H133 | 114.5° | 120.0° |
F1 | C14 | F2 | F3 | 117.4° | 120.0° |