FSQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O16 | C14 | doub | 1.21Å | 1.25Å | |
O15 | C14 | sing | 1.34Å | 1.26Å | |
C14 | C5 | sing | 1.51Å | 1.50Å | |
C6 | C5 | sing | 1.53Å | 1.50Å | |
C6 | C1 | sing | 1.53Å | 1.53Å | |
C5 | C4 | sing | 1.53Å | 1.52Å | |
C21 | C1 | sing | 1.53Å | 1.52Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | O28 | sing | 1.43Å | 1.44Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O17 | sing | 1.43Å | 1.43Å | |
C3 | O19 | sing | 1.43Å | 1.44Å | |
O15 | H1 | sing | 0.97Å | 0.95Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
O28 | H5 | sing | 0.97Å | 0.95Å | |
C21 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C3 | H10 | sing | 1.09Å | 1.10Å | |
O19 | H11 | sing | 0.97Å | 0.95Å | |
C2 | H12 | sing | 1.09Å | 1.10Å | |
O17 | H13 | sing | 0.97Å | 0.95Å | |
C21 | H14 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O16 | C14 | O15 | 119.6° | 120.0° |
O16 | C14 | C5 | 120.7° | 120.0° |
O15 | C14 | C5 | 119.6° | 120.1° |
C14 | O15 | H1 | 109.5° | 117.0° |
C14 | C5 | C6 | 108.2° | 109.5° |
C14 | C5 | C4 | 113.8° | 109.5° |
C14 | C5 | H2 | 108.3° | 109.5° |
C5 | C6 | C1 | 112.1° | 109.5° |
C6 | C5 | C4 | 109.9° | 109.5° |
C6 | C5 | H2 | 108.3° | 109.4° |
C5 | C6 | H3 | 108.8° | 109.4° |
C5 | C6 | H4 | 108.8° | 109.5° |
C6 | C1 | C21 | 102.8° | 109.5° |
C6 | C1 | C2 | 111.4° | 109.5° |
C6 | C1 | O28 | 113.4° | 109.5° |
C1 | C6 | H3 | 108.8° | 109.4° |
C1 | C6 | H4 | 108.8° | 109.5° |
C5 | C4 | C3 | 108.1° | 109.5° |
C4 | C5 | H2 | 108.1° | 109.4° |
C5 | C4 | H8 | 109.8° | 109.4° |
C5 | C4 | H9 | 109.8° | 109.4° |
C21 | C1 | C2 | 107.6° | 109.5° |
C21 | C1 | O28 | 112.0° | 109.5° |
C1 | C21 | H6 | 109.5° | 109.5° |
C1 | C21 | H7 | 109.5° | 109.5° |
C1 | C21 | H14 | 109.5° | 109.5° |
C4 | C3 | C2 | 110.6° | 109.5° |
C4 | C3 | O19 | 109.4° | 109.5° |
C3 | C4 | H8 | 109.8° | 109.4° |
C3 | C4 | H9 | 109.8° | 109.5° |
C4 | C3 | H10 | 109.1° | 109.5° |
C2 | C1 | O28 | 109.4° | 109.5° |
C1 | C2 | C3 | 109.3° | 109.5° |
C1 | C2 | O17 | 110.1° | 109.5° |
C1 | C2 | H12 | 108.1° | 109.5° |
C1 | O28 | H5 | 109.5° | 114.0° |
C3 | C2 | O17 | 111.8° | 109.5° |
C2 | C3 | O19 | 108.2° | 109.4° |
C2 | C3 | H10 | 109.1° | 109.5° |
C3 | C2 | H12 | 108.0° | 109.5° |
O17 | C2 | H12 | 109.3° | 109.5° |
C2 | O17 | H13 | 109.5° | 114.0° |
O19 | C3 | H10 | 110.4° | 109.5° |
C3 | O19 | H11 | 109.5° | 113.9° |
H3 | C6 | H4 | 109.5° | 109.5° |
H6 | C21 | H7 | 109.4° | 109.4° |
H6 | C21 | H14 | 109.5° | 109.4° |
H7 | C21 | H14 | 109.5° | 109.5° |
H8 | C4 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O16 | C14 | O15 | C5 | 176.1° | 179.7° |
O16 | C14 | C5 | C6 | 91.1° | 0.0° |
O16 | C14 | C5 | C4 | 31.4° | 120.0° |
O16 | C14 | O15 | H1 | 0.0° | 0.0° |
O16 | C14 | C5 | H2 | 151.6° | 120.0° |
O15 | C14 | C5 | C6 | 84.9° | 179.8° |
O15 | C14 | C5 | C4 | 152.6° | 59.7° |
O15 | C14 | C5 | H2 | 32.3° | 60.3° |
C14 | C5 | C6 | C4 | 124.9° | 120.0° |
C14 | C5 | C6 | H2 | 117.3° | 120.0° |
C14 | C5 | C6 | C1 | 177.9° | 180.0° |
C14 | C5 | C4 | H2 | 120.4° | 120.0° |
C14 | C5 | C4 | C3 | 178.3° | 179.9° |
C5 | C14 | O15 | H1 | 176.0° | 179.7° |
C14 | C5 | C6 | H3 | 61.6° | 60.1° |
C14 | C5 | C6 | H4 | 57.5° | 60.0° |
C14 | C5 | C4 | H8 | 58.5° | 60.0° |
C14 | C5 | C4 | H9 | 61.9° | 60.0° |
C5 | C6 | C1 | H3 | 120.4° | 119.9° |
C5 | C6 | C1 | H4 | 120.4° | 120.0° |
C6 | C5 | C4 | H2 | 118.0° | 119.9° |
C5 | C6 | C1 | C21 | 169.5° | 180.0° |
C6 | C5 | C4 | C3 | 60.1° | 60.0° |
C5 | C6 | C1 | C2 | 54.5° | 60.0° |
C5 | C6 | C1 | O28 | 69.5° | 60.0° |
C5 | C6 | H3 | H4 | 118.7° | 120.0° |
C6 | C5 | C4 | H8 | 179.9° | 180.0° |
C6 | C5 | C4 | H9 | 59.6° | 60.1° |
C1 | C6 | C5 | C4 | 57.2° | 59.9° |
C6 | C1 | C21 | C2 | 117.6° | 120.0° |
C6 | C1 | C21 | O28 | 122.1° | 120.0° |
C6 | C1 | C2 | O28 | 126.2° | 120.0° |
C6 | C1 | C2 | C3 | 54.4° | 60.0° |
C6 | C1 | C2 | O17 | 177.7° | 180.0° |
C1 | C6 | C5 | H2 | 60.7° | 60.0° |
C1 | C6 | H3 | H4 | 118.8° | 120.0° |
C6 | C1 | O28 | H5 | 180.0° | 60.0° |
C6 | C1 | C21 | H6 | 180.0° | 60.0° |
C6 | C1 | C21 | H7 | 60.0° | 180.0° |
C6 | C1 | C2 | H12 | 62.9° | 60.0° |
C6 | C1 | C21 | H14 | 60.0° | 60.0° |
C5 | C4 | C3 | H8 | 119.8° | 120.0° |
C5 | C4 | C3 | H9 | 119.8° | 120.0° |
C5 | C4 | C3 | C2 | 62.0° | 60.0° |
C5 | C4 | C3 | O19 | 178.9° | 180.0° |
C4 | C5 | C6 | H3 | 63.2° | 60.0° |
C4 | C5 | C6 | H4 | 177.6° | 180.0° |
C5 | C4 | H8 | H9 | 120.6° | 120.0° |
C5 | C4 | C3 | H10 | 58.0° | 60.0° |
C21 | C1 | C2 | O28 | 121.9° | 120.0° |
C21 | C1 | C2 | C3 | 166.3° | 180.0° |
C21 | C1 | C2 | O17 | 70.4° | 60.0° |
C21 | C1 | C6 | H3 | 49.1° | 60.0° |
C21 | C1 | C6 | H4 | 70.1° | 60.0° |
C21 | C1 | O28 | H5 | 64.2° | 60.0° |
C1 | C21 | H6 | H7 | 120.0° | 120.1° |
C1 | C21 | H6 | H14 | 120.0° | 119.9° |
C1 | C21 | H7 | H14 | 120.0° | 120.0° |
C21 | C1 | C2 | H12 | 49.0° | 60.0° |
C4 | C3 | C2 | C1 | 59.3° | 60.0° |
C4 | C3 | C2 | O19 | 119.8° | 120.0° |
C4 | C3 | C2 | H10 | 120.1° | 120.1° |
C4 | C3 | C2 | O17 | 178.5° | 180.0° |
C4 | C3 | O19 | H10 | 120.1° | 120.1° |
C3 | C4 | C5 | H2 | 57.9° | 59.9° |
C3 | C4 | H8 | H9 | 120.6° | 120.1° |
C4 | C3 | O19 | H11 | 180.0° | 60.0° |
C4 | C3 | C2 | H12 | 58.2° | 59.9° |
C1 | C2 | C3 | O17 | 122.3° | 120.0° |
C1 | C2 | C3 | H12 | 117.4° | 120.0° |
C1 | C2 | O17 | H12 | 118.6° | 120.0° |
C1 | C2 | C3 | O19 | 179.1° | 180.0° |
C2 | C1 | C6 | H3 | 65.9° | 60.0° |
C2 | C1 | C6 | H4 | 174.9° | 180.0° |
C2 | C1 | O28 | H5 | 55.0° | 180.0° |
C2 | C1 | C21 | H6 | 62.4° | 180.0° |
C2 | C1 | C21 | H7 | 57.6° | 60.0° |
C1 | C2 | C3 | H10 | 60.8° | 60.0° |
C1 | C2 | O17 | H13 | 180.0° | 180.0° |
C2 | C1 | C21 | H14 | 177.6° | 60.0° |
O28 | C1 | C2 | C3 | 71.8° | 60.0° |
O28 | C1 | C2 | O17 | 51.5° | 60.0° |
O28 | C1 | C6 | H3 | 170.1° | 180.0° |
O28 | C1 | C6 | H4 | 50.9° | 60.0° |
O28 | C1 | C21 | H6 | 57.9° | 60.0° |
O28 | C1 | C21 | H7 | 177.9° | 60.0° |
O28 | C1 | C2 | H12 | 170.8° | 180.0° |
O28 | C1 | C21 | H14 | 62.1° | 180.0° |
C3 | C2 | O17 | H12 | 119.6° | 120.0° |
C2 | C3 | O19 | H10 | 119.3° | 120.0° |
C2 | C3 | C4 | H8 | 178.2° | 180.0° |
C2 | C3 | C4 | H9 | 57.8° | 60.0° |
C2 | C3 | O19 | H11 | 59.5° | 180.0° |
C3 | C2 | O17 | H13 | 58.2° | 60.0° |
O17 | C2 | C3 | O19 | 58.7° | 60.0° |
O17 | C2 | C3 | H10 | 61.5° | 60.0° |
O19 | C3 | C4 | H8 | 59.1° | 60.1° |
O19 | C3 | C4 | H9 | 61.3° | 60.0° |
O19 | C3 | C2 | H12 | 61.7° | 60.0° |
H2 | C5 | C6 | H3 | 178.9° | 179.9° |
H2 | C5 | C6 | H4 | 59.7° | 60.1° |
H2 | C5 | C4 | H8 | 61.9° | 60.0° |
H2 | C5 | C4 | H9 | 177.7° | 180.0° |
H6 | C21 | H7 | H14 | 120.0° | 120.0° |
H8 | C4 | C3 | H10 | 61.8° | 60.0° |
H9 | C4 | C3 | H10 | 177.8° | 180.0° |
H10 | C3 | O19 | H11 | 59.9° | 60.0° |
H10 | C3 | C2 | H12 | 178.2° | 180.0° |
H12 | C2 | O17 | H13 | 61.4° | 60.0° |