PSO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | sing | 1.34Å | 1.26Å | Aromatic |
O1 | C9 | sing | 1.35Å | 1.27Å | Aromatic |
C2 | C3 | sing | 1.41Å | 1.52Å | Aromatic |
C2 | O11 | doub | 1.22Å | 1.23Å | |
C3 | C4 | doub | 1.36Å | 1.49Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.07Å | |
C4 | C10 | sing | 1.47Å | 1.40Å | Aromatic |
C4 | C12 | sing | 1.51Å | 1.53Å | |
C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C7 | sing | 1.41Å | 1.35Å | Aromatic |
C6 | C4' | sing | 1.47Å | 1.50Å | Aromatic |
C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
C7 | O6' | sing | 1.35Å | 1.26Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
C8 | C16 | sing | 1.51Å | 1.51Å | |
C9 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
C4' | C5' | doub | 1.34Å | 1.52Å | Aromatic |
C4' | C13 | sing | 1.51Å | 1.53Å | |
C5' | O6' | sing | 1.35Å | 1.44Å | Aromatic |
C5' | C15 | sing | 1.51Å | 1.53Å | |
C12 | H121 | sing | 1.09Å | 1.09Å | |
C12 | H122 | sing | 1.09Å | 1.08Å | |
C12 | H123 | sing | 1.09Å | 1.08Å | |
C13 | O14 | sing | 1.43Å | 1.41Å | |
C13 | H131 | sing | 1.09Å | 1.02Å | |
C13 | H132 | sing | 1.09Å | 1.09Å | |
O14 | H14 | sing | 0.97Å | 0.96Å | |
C15 | H151 | sing | 1.09Å | 1.08Å | |
C15 | H152 | sing | 1.09Å | 1.09Å | |
C15 | H153 | sing | 1.09Å | 1.07Å | |
C16 | H161 | sing | 1.09Å | 1.08Å | |
C16 | H162 | sing | 1.09Å | 1.09Å | |
C16 | H163 | sing | 1.09Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | O1 | C9 | 119.0° | 121.5° |
O1 | C2 | C3 | 123.9° | 121.8° |
O1 | C2 | O11 | 117.6° | 119.1° |
O1 | C9 | C8 | 116.7° | 120.3° |
O1 | C9 | C10 | 125.7° | 119.7° |
C3 | C2 | O11 | 118.5° | 119.1° |
C2 | C3 | C4 | 115.2° | 119.8° |
C2 | C3 | H3 | 114.9° | 120.1° |
C4 | C3 | H3 | 110.1° | 120.1° |
C3 | C4 | C10 | 113.3° | 118.2° |
C3 | C4 | C12 | 113.0° | 120.9° |
C10 | C4 | C12 | 112.9° | 120.9° |
C4 | C10 | C5 | 117.8° | 120.8° |
C4 | C10 | C9 | 121.9° | 119.0° |
C4 | C12 | H121 | 110.4° | 109.5° |
C4 | C12 | H122 | 107.2° | 109.5° |
C4 | C12 | H123 | 113.0° | 109.5° |
C6 | C5 | C10 | 120.1° | 119.3° |
C6 | C5 | H5 | 126.5° | 120.3° |
C5 | C6 | C7 | 120.0° | 120.5° |
C5 | C6 | C4' | 127.4° | 134.1° |
C10 | C5 | H5 | 113.4° | 120.3° |
C5 | C10 | C9 | 120.1° | 120.2° |
C7 | C6 | C4' | 107.9° | 105.5° |
C6 | C7 | C8 | 119.5° | 119.9° |
C6 | C7 | O6' | 115.1° | 107.1° |
C6 | C4' | C5' | 98.4° | 106.2° |
C6 | C4' | C13 | 115.4° | 126.9° |
C8 | C7 | O6' | 124.0° | 133.0° |
C7 | C8 | C9 | 120.7° | 120.1° |
C7 | C8 | C16 | 118.1° | 119.9° |
C7 | O6' | C5' | 108.0° | 110.9° |
C9 | C8 | C16 | 121.2° | 120.0° |
C8 | C9 | C10 | 117.5° | 120.0° |
C8 | C16 | H161 | 105.4° | 109.5° |
C8 | C16 | H162 | 113.0° | 109.4° |
C8 | C16 | H163 | 110.8° | 109.5° |
C5' | C4' | C13 | 117.6° | 126.9° |
C4' | C5' | O6' | 107.7° | 110.3° |
C4' | C5' | C15 | 107.4° | 124.9° |
C4' | C13 | O14 | 115.7° | 109.4° |
C4' | C13 | H131 | 103.0° | 109.5° |
C4' | C13 | H132 | 113.7° | 109.5° |
O6' | C5' | C15 | 116.8° | 124.8° |
C5' | C15 | H151 | 107.3° | 109.5° |
C5' | C15 | H152 | 110.8° | 109.5° |
C5' | C15 | H153 | 113.4° | 109.4° |
H121 | C12 | H122 | 107.6° | 109.5° |
H121 | C12 | H123 | 109.3° | 109.5° |
H122 | C12 | H123 | 109.1° | 109.4° |
O14 | C13 | H131 | 104.9° | 109.4° |
O14 | C13 | H132 | 112.7° | 109.5° |
C13 | O14 | H14 | 108.8° | 106.8° |
H131 | C13 | H132 | 105.3° | 109.5° |
H151 | C15 | H152 | 108.1° | 109.5° |
H151 | C15 | H153 | 107.4° | 109.5° |
H152 | C15 | H153 | 109.6° | 109.4° |
H161 | C16 | H162 | 106.7° | 109.4° |
H161 | C16 | H163 | 107.9° | 109.5° |
H162 | C16 | H163 | 112.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | C3 | O11 | 179.9° | 179.9° |
O1 | C2 | C3 | C4 | 10.0° | 0.1° |
O1 | C2 | C3 | H3 | 119.5° | 180.0° |
C2 | O1 | C9 | C8 | 175.0° | 180.0° |
C2 | O1 | C9 | C10 | 1.6° | 0.1° |
C9 | O1 | C2 | C3 | 7.7° | 0.1° |
C9 | O1 | C2 | O11 | 172.3° | 180.0° |
O1 | C9 | C10 | C4 | 8.5° | 0.0° |
O1 | C9 | C10 | C5 | 176.2° | 179.9° |
O1 | C9 | C8 | C7 | 166.4° | 180.0° |
O1 | C9 | C8 | C10 | 176.9° | 179.9° |
O1 | C9 | C8 | C16 | 14.2° | 0.0° |
C2 | C3 | C4 | H3 | 131.8° | 179.9° |
C2 | C3 | C4 | C10 | 3.0° | 0.0° |
C2 | C3 | C4 | C12 | 133.1° | 179.9° |
O11 | C2 | C3 | C4 | 170.0° | 180.0° |
O11 | C2 | C3 | H3 | 60.4° | 0.2° |
C3 | C4 | C10 | C12 | 130.1° | 180.0° |
C3 | C4 | C10 | C5 | 179.6° | 180.0° |
C3 | C4 | C10 | C9 | 5.0° | 0.0° |
C3 | C4 | C12 | H121 | 28.5° | 0.0° |
C3 | C4 | C12 | H122 | 88.5° | 120.1° |
C3 | C4 | C12 | H123 | 151.2° | 120.0° |
H3 | C3 | C4 | C10 | 128.8° | 179.9° |
H3 | C3 | C4 | C12 | 1.2° | 0.1° |
C4 | C10 | C5 | C6 | 178.0° | 180.0° |
C4 | C10 | C5 | C9 | 175.5° | 179.9° |
C4 | C10 | C5 | H5 | 2.7° | 0.1° |
C4 | C10 | C9 | C8 | 168.1° | 179.9° |
C10 | C4 | C12 | H121 | 158.7° | 180.0° |
C10 | C4 | C12 | H122 | 41.7° | 60.0° |
C10 | C4 | C12 | H123 | 78.6° | 60.0° |
C12 | C4 | C10 | C5 | 50.3° | 0.1° |
C12 | C4 | C10 | C9 | 125.1° | 180.0° |
C4 | C12 | H121 | H122 | 116.7° | 120.0° |
C4 | C12 | H121 | H123 | 124.9° | 120.0° |
C4 | C12 | H122 | H123 | 122.7° | 120.0° |
C6 | C5 | C10 | H5 | 179.4° | 179.9° |
C5 | C6 | C7 | C4' | 157.5° | 179.6° |
C5 | C6 | C7 | C8 | 6.1° | 0.1° |
C5 | C6 | C7 | O6' | 173.5° | 179.9° |
C6 | C5 | C10 | C9 | 2.5° | 0.1° |
C5 | C6 | C4' | C5' | 171.8° | 180.0° |
C5 | C6 | C4' | C13 | 62.2° | 0.1° |
C10 | C5 | C6 | C7 | 3.2° | 0.1° |
C10 | C5 | C6 | C4' | 155.9° | 179.7° |
C5 | C10 | C9 | C8 | 7.2° | 0.0° |
H5 | C5 | C6 | C7 | 177.6° | 180.0° |
H5 | C5 | C6 | C4' | 24.8° | 0.5° |
H5 | C5 | C10 | C9 | 178.1° | 180.0° |
C6 | C7 | C8 | O6' | 166.2° | 180.0° |
C6 | C7 | C8 | C9 | 16.3° | 0.0° |
C6 | C7 | C8 | C16 | 163.1° | 180.0° |
C7 | C6 | C4' | C5' | 16.4° | 0.4° |
C7 | C6 | C4' | C13 | 142.5° | 179.6° |
C6 | C7 | O6' | C5' | 6.9° | 0.0° |
C4' | C6 | C7 | C8 | 151.4° | 179.7° |
C4' | C6 | C7 | O6' | 16.0° | 0.3° |
C6 | C4' | C5' | C13 | 124.5° | 179.9° |
C6 | C4' | C5' | O6' | 12.7° | 0.5° |
C6 | C4' | C5' | C15 | 113.8° | 179.8° |
C6 | C4' | C13 | O14 | 38.1° | 90.1° |
C6 | C4' | C13 | H131 | 75.7° | 150.0° |
C6 | C4' | C13 | H132 | 170.9° | 29.9° |
C7 | C8 | C9 | C16 | 179.4° | 180.0° |
C7 | C8 | C9 | C10 | 16.7° | 0.1° |
C8 | C7 | O6' | C5' | 159.8° | 180.0° |
C7 | C8 | C16 | H161 | 67.7° | 90.0° |
C7 | C8 | C16 | H162 | 176.1° | 150.1° |
C7 | C8 | C16 | H163 | 48.7° | 30.0° |
O6' | C7 | C8 | C9 | 177.5° | 180.0° |
O6' | C7 | C8 | C16 | 3.1° | 0.0° |
C7 | O6' | C5' | C4' | 4.9° | 0.3° |
C7 | O6' | C5' | C15 | 115.9° | 180.0° |
C9 | C8 | C16 | H161 | 111.7° | 90.0° |
C9 | C8 | C16 | H162 | 4.5° | 29.9° |
C9 | C8 | C16 | H163 | 131.9° | 150.0° |
C16 | C8 | C9 | C10 | 162.7° | 179.9° |
C8 | C16 | H161 | H162 | 120.4° | 119.9° |
C8 | C16 | H161 | H163 | 118.4° | 120.0° |
C8 | C16 | H162 | H163 | 126.5° | 120.0° |
C4' | C5' | O6' | C15 | 120.8° | 179.7° |
C5' | C4' | C13 | O14 | 77.4° | 90.0° |
C5' | C4' | C13 | H131 | 168.8° | 30.0° |
C5' | C4' | C13 | H132 | 55.4° | 150.0° |
C4' | C5' | C15 | H151 | 52.7° | 179.7° |
C4' | C5' | C15 | H152 | 65.1° | 60.3° |
C4' | C5' | C15 | H153 | 171.1° | 59.7° |
C13 | C4' | C5' | O6' | 137.3° | 179.6° |
C13 | C4' | C5' | C15 | 10.7° | 0.1° |
C4' | C13 | O14 | H131 | 112.7° | 120.0° |
C4' | C13 | O14 | H132 | 133.2° | 120.0° |
C4' | C13 | H131 | H132 | 119.4° | 120.0° |
C4' | C13 | O14 | H14 | 52.7° | 179.9° |
O6' | C5' | C15 | H151 | 68.3° | 0.0° |
O6' | C5' | C15 | H152 | 173.9° | 120.1° |
O6' | C5' | C15 | H153 | 50.1° | 120.0° |
C5' | C15 | H151 | H152 | 119.6° | 120.0° |
C5' | C15 | H151 | H153 | 122.2° | 120.0° |
C5' | C15 | H152 | H153 | 125.9° | 119.9° |
H121 | C12 | H122 | H123 | 118.5° | 120.0° |
O14 | C13 | H131 | H132 | 119.1° | 120.0° |
H131 | C13 | O14 | H14 | 60.0° | 60.0° |
H132 | C13 | O14 | H14 | 174.1° | 60.0° |
H151 | C15 | H152 | H153 | 116.8° | 120.1° |
H161 | C16 | H162 | H163 | 118.2° | 120.0° |