FYJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O11 | C6 | doub | 1.21Å | 1.26Å | |
O6 | C6 | sing | 1.34Å | 1.27Å | |
O4 | C4 | sing | 1.43Å | 1.46Å | |
C6 | C5 | sing | 1.51Å | 1.53Å | |
C4 | C5 | sing | 1.53Å | 1.50Å | |
C4 | C3 | sing | 1.53Å | 1.50Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
O3 | C3 | sing | 1.43Å | 1.42Å | |
O5 | C1 | sing | 1.43Å | 1.48Å | |
C3 | C2 | sing | 1.53Å | 1.49Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C1 | S13 | sing | 1.81Å | 1.85Å | |
C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
S13 | C14 | sing | 1.76Å | 1.85Å | |
C16 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
C14 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O11 | C6 | O6 | 124.2° | 120.0° |
O11 | C6 | C5 | 118.7° | 120.0° |
O6 | C6 | C5 | 117.1° | 120.0° |
C6 | O6 | HO6 | 109.5° | 117.0° |
O4 | C4 | C5 | 108.8° | 109.5° |
O4 | C4 | C3 | 116.1° | 109.6° |
O4 | C4 | H4 | 109.1° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C6 | C5 | C4 | 110.2° | 109.5° |
C6 | C5 | O5 | 106.5° | 109.5° |
C6 | C5 | H5 | 110.2° | 109.5° |
C5 | C4 | C3 | 105.6° | 109.2° |
C4 | C5 | O5 | 107.7° | 109.4° |
C4 | C5 | H5 | 110.6° | 109.5° |
C5 | C4 | H4 | 108.5° | 109.5° |
C4 | C3 | O3 | 108.3° | 109.6° |
C4 | C3 | C2 | 111.3° | 109.0° |
C4 | C3 | H3 | 108.5° | 109.5° |
C3 | C4 | H4 | 108.5° | 109.5° |
C5 | O5 | C1 | 112.5° | 114.1° |
O5 | C5 | H5 | 111.5° | 109.5° |
O3 | C3 | C2 | 110.6° | 109.6° |
O3 | C3 | H3 | 109.6° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O5 | C1 | C2 | 112.0° | 109.4° |
O5 | C1 | S13 | 107.2° | 109.5° |
O5 | C1 | H1 | 109.9° | 109.5° |
C3 | C2 | C1 | 115.4° | 109.2° |
C3 | C2 | O2 | 111.1° | 109.5° |
C2 | C3 | H3 | 108.6° | 109.6° |
C3 | C2 | H2 | 107.6° | 109.5° |
C1 | C2 | O2 | 106.8° | 109.5° |
C2 | C1 | S13 | 112.8° | 109.5° |
C1 | C2 | H2 | 107.1° | 109.5° |
C2 | C1 | H1 | 109.1° | 109.5° |
O2 | C2 | H2 | 108.5° | 109.6° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C1 | S13 | C14 | 112.5° | 103.0° |
S13 | C1 | H1 | 105.8° | 109.5° |
C16 | C15 | C14 | 120.9° | 119.9° |
C15 | C16 | C17 | 119.7° | 120.1° |
C16 | C15 | H6 | 119.6° | 120.1° |
C15 | C16 | H7 | 120.1° | 119.9° |
C15 | C14 | S13 | 120.5° | 120.1° |
C15 | C14 | C19 | 119.3° | 119.8° |
C14 | C15 | H6 | 119.5° | 120.0° |
S13 | C14 | C19 | 120.2° | 120.1° |
C16 | C17 | C18 | 119.8° | 120.2° |
C17 | C16 | H7 | 120.1° | 120.0° |
C16 | C17 | H8 | 120.1° | 119.9° |
C14 | C19 | C18 | 120.1° | 120.0° |
C14 | C19 | H10 | 119.9° | 120.1° |
C17 | C18 | C19 | 120.1° | 120.0° |
C18 | C17 | H8 | 120.1° | 119.9° |
C17 | C18 | H9 | 119.9° | 120.0° |
C19 | C18 | H9 | 120.0° | 120.0° |
C18 | C19 | H10 | 119.9° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | C6 | O6 | C5 | 179.6° | 179.7° |
O11 | C6 | C5 | C4 | 85.8° | 114.9° |
O11 | C6 | C5 | O5 | 157.7° | 5.0° |
O11 | C6 | C5 | H5 | 36.6° | 125.0° |
O11 | C6 | O6 | HO6 | 0.0° | 0.3° |
O6 | C6 | C5 | C4 | 94.6° | 65.3° |
O6 | C6 | C5 | O5 | 21.9° | 174.8° |
O6 | C6 | C5 | H5 | 143.0° | 54.7° |
O4 | C4 | C5 | C6 | 47.8° | 62.5° |
O4 | C4 | C5 | C3 | 125.2° | 119.9° |
O4 | C4 | C5 | H4 | 118.5° | 120.1° |
O4 | C4 | C3 | H4 | 123.2° | 120.2° |
O4 | C4 | C5 | O5 | 163.6° | 177.6° |
O4 | C4 | C3 | O3 | 57.7° | 63.2° |
O4 | C4 | C3 | C2 | 179.4° | 176.9° |
O4 | C4 | C3 | H3 | 61.2° | 57.0° |
O4 | C4 | C5 | H5 | 74.3° | 57.6° |
C6 | C5 | C4 | O5 | 115.8° | 120.0° |
C6 | C5 | C4 | H5 | 122.1° | 120.1° |
C6 | C5 | C4 | C3 | 173.1° | 177.6° |
C6 | C5 | O5 | H5 | 120.2° | 120.0° |
C6 | C5 | O5 | C1 | 175.7° | 178.9° |
C6 | C5 | C4 | H4 | 70.7° | 57.7° |
C5 | C6 | O6 | HO6 | 179.6° | 180.0° |
C5 | C4 | C3 | H4 | 116.2° | 119.9° |
C4 | C5 | O5 | H5 | 121.5° | 120.0° |
C5 | C4 | C3 | O3 | 178.3° | 176.9° |
C4 | C5 | O5 | C1 | 66.1° | 61.2° |
C5 | C4 | C3 | C2 | 60.0° | 57.0° |
C5 | C4 | C3 | H3 | 59.4° | 62.9° |
C5 | C4 | O4 | HO4 | 15.5° | 60.0° |
C3 | C4 | C5 | O5 | 71.1° | 57.6° |
C4 | C3 | O3 | C2 | 122.2° | 119.6° |
C4 | C3 | O3 | H3 | 118.1° | 120.2° |
C4 | C3 | C2 | H3 | 119.4° | 119.8° |
C4 | C3 | C2 | C1 | 44.4° | 57.0° |
C4 | C3 | C2 | O2 | 166.2° | 176.9° |
C4 | C3 | C2 | H2 | 75.1° | 62.9° |
C3 | C4 | C5 | H5 | 51.0° | 62.4° |
C4 | C3 | O3 | HO3 | 180.0° | 179.6° |
C3 | C4 | O4 | HO4 | 134.4° | 179.7° |
C5 | O5 | C1 | C2 | 47.1° | 61.2° |
C5 | O5 | C1 | S13 | 171.3° | 178.8° |
C5 | O5 | C1 | H1 | 74.2° | 58.8° |
O5 | C5 | C4 | H4 | 45.1° | 62.3° |
O3 | C3 | C2 | H3 | 120.3° | 120.2° |
O3 | C3 | C2 | C1 | 164.8° | 177.0° |
O3 | C3 | C2 | O2 | 73.4° | 63.1° |
O3 | C3 | C2 | H2 | 45.3° | 57.1° |
O3 | C3 | C4 | H4 | 65.5° | 57.0° |
O5 | C1 | C2 | C3 | 36.4° | 57.6° |
O5 | C1 | C2 | S13 | 121.0° | 120.0° |
O5 | C1 | C2 | H1 | 121.8° | 120.0° |
O5 | C1 | C2 | O2 | 160.4° | 177.5° |
O5 | C1 | S13 | H1 | 117.2° | 120.0° |
O5 | C1 | S13 | C14 | 72.5° | 65.1° |
O5 | C1 | C2 | H2 | 83.4° | 62.3° |
C1 | O5 | C5 | H5 | 55.5° | 58.8° |
C3 | C2 | C1 | O2 | 124.0° | 119.9° |
C3 | C2 | C1 | H2 | 119.8° | 119.9° |
C3 | C2 | O2 | H2 | 118.1° | 120.1° |
C3 | C2 | C1 | S13 | 157.4° | 177.6° |
C3 | C2 | C1 | H1 | 85.4° | 62.4° |
C2 | C3 | C4 | H4 | 56.2° | 62.9° |
C2 | C3 | O3 | HO3 | 57.8° | 59.9° |
C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
C1 | C2 | O2 | H2 | 115.2° | 120.2° |
C2 | C1 | S13 | H1 | 119.1° | 120.0° |
C2 | C1 | S13 | C14 | 163.8° | 175.0° |
C1 | C2 | C3 | H3 | 75.0° | 62.8° |
C1 | C2 | O2 | HO2 | 53.3° | 60.3° |
O2 | C2 | C1 | S13 | 78.6° | 62.5° |
O2 | C2 | C3 | H3 | 46.8° | 57.1° |
O2 | C2 | C1 | H1 | 38.6° | 57.5° |
C1 | S13 | C14 | C15 | 76.9° | 0.3° |
C1 | S13 | C14 | C19 | 103.9° | 180.0° |
S13 | C1 | C2 | H2 | 37.6° | 57.7° |
C16 | C15 | C14 | H6 | 180.0° | 179.9° |
C16 | C15 | C14 | S13 | 178.6° | 179.7° |
C15 | C16 | C17 | H7 | 180.0° | 180.0° |
C16 | C15 | C14 | C19 | 0.5° | 0.1° |
C15 | C16 | C17 | C18 | 0.3° | 0.1° |
C15 | C16 | C17 | H8 | 179.7° | 179.9° |
C15 | C14 | S13 | C19 | 179.1° | 179.7° |
C14 | C15 | C16 | C17 | 1.0° | 0.0° |
C15 | C14 | C19 | C18 | 0.7° | 0.1° |
C14 | C15 | C16 | H7 | 179.0° | 180.0° |
C15 | C14 | C19 | H10 | 179.3° | 180.0° |
S13 | C14 | C19 | C18 | 179.8° | 179.7° |
C14 | S13 | C1 | H1 | 44.7° | 55.0° |
S13 | C14 | C15 | H6 | 1.4° | 0.4° |
S13 | C14 | C19 | H10 | 0.2° | 0.3° |
C16 | C17 | C18 | H8 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.9° | 0.0° |
C17 | C16 | C15 | H6 | 179.0° | 179.9° |
C16 | C17 | C18 | H9 | 179.0° | 180.0° |
C14 | C19 | C18 | C17 | 1.4° | 0.0° |
C14 | C19 | C18 | H10 | 180.0° | 180.0° |
C19 | C14 | C15 | H6 | 179.4° | 180.0° |
C14 | C19 | C18 | H9 | 178.5° | 180.0° |
C17 | C18 | C19 | H9 | 180.0° | 180.0° |
C18 | C17 | C16 | H7 | 179.8° | 180.0° |
C17 | C18 | C19 | H10 | 178.6° | 180.0° |
C19 | C18 | C17 | H8 | 179.1° | 180.0° |
H3 | C3 | C2 | H2 | 165.5° | 177.3° |
H3 | C3 | C4 | H4 | 175.7° | 177.2° |
H3 | C3 | O3 | HO3 | 61.9° | 60.3° |
H2 | C2 | C1 | H1 | 154.7° | 177.7° |
H2 | C2 | O2 | HO2 | 61.9° | 59.9° |
H5 | C5 | C4 | H4 | 167.2° | 177.7° |
H4 | C4 | O4 | HO4 | 102.7° | 60.1° |
H6 | C15 | C16 | H7 | 1.0° | 0.0° |
H7 | C16 | C17 | H8 | 0.2° | 0.0° |
H8 | C17 | C18 | H9 | 1.0° | 0.0° |
H9 | C18 | C19 | H10 | 1.5° | 0.0° |