SDN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
C11 | O4 | sing | 1.36Å | 1.24Å | |
C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
C7 | C12 | doub | 1.41Å | 1.42Å | Aromatic |
C7 | C6 | sing | 1.46Å | 1.40Å | |
C12 | C13 | sing | 1.47Å | 1.40Å | |
C6 | C5 | doub | 1.34Å | 1.40Å | |
C13 | O5 | doub | 1.22Å | 1.24Å | |
C13 | C14 | sing | 1.47Å | 1.41Å | |
C5 | C14 | sing | 1.47Å | 1.39Å | |
C5 | C4 | sing | 1.51Å | 1.53Å | |
C14 | C15 | doub | 1.37Å | 1.48Å | |
C4 | C3 | sing | 1.54Å | 1.53Å | |
C15 | C16 | sing | 1.51Å | 1.45Å | |
C15 | O3 | sing | 1.33Å | 1.44Å | |
C3 | O3 | sing | 1.44Å | 1.39Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C2 | C1 | sing | 1.51Å | 1.53Å | |
C1 | O2 | doub | 1.21Å | 1.25Å | |
C1 | O1 | sing | 1.34Å | 1.24Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H163 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C9 | C8 | 119.8° | 120.9° |
C9 | C10 | C11 | 120.6° | 120.4° |
C9 | C10 | H10 | 119.7° | 119.8° |
C10 | C9 | H9 | 120.1° | 119.5° |
C9 | C8 | C7 | 120.1° | 120.0° |
C8 | C9 | H9 | 120.1° | 119.6° |
C9 | C8 | H8 | 119.9° | 120.0° |
C10 | C11 | O4 | 120.1° | 120.2° |
C10 | C11 | C12 | 119.8° | 119.5° |
C11 | C10 | H10 | 119.7° | 119.8° |
C8 | C7 | C12 | 120.6° | 119.2° |
C8 | C7 | C6 | 120.1° | 120.4° |
C7 | C8 | H8 | 120.0° | 120.1° |
O4 | C11 | C12 | 120.1° | 120.3° |
C11 | O4 | HO4 | 109.5° | 114.0° |
C11 | C12 | C7 | 119.1° | 120.0° |
C11 | C12 | C13 | 121.7° | 121.0° |
C12 | C7 | C6 | 119.2° | 120.5° |
C7 | C12 | C13 | 119.2° | 119.0° |
C7 | C6 | C5 | 121.3° | 120.8° |
C7 | C6 | H6 | 119.3° | 119.7° |
C12 | C13 | O5 | 118.1° | 121.8° |
C12 | C13 | C14 | 120.6° | 116.3° |
C6 | C5 | C14 | 119.5° | 120.7° |
C6 | C5 | C4 | 118.9° | 122.3° |
C5 | C6 | H6 | 119.4° | 119.6° |
O5 | C13 | C14 | 121.3° | 121.8° |
C13 | C14 | C5 | 120.1° | 118.1° |
C13 | C14 | C15 | 123.4° | 122.7° |
C14 | C5 | C4 | 121.6° | 117.0° |
C5 | C14 | C15 | 116.5° | 119.1° |
C5 | C4 | C3 | 114.4° | 107.6° |
C5 | C4 | H41 | 107.8° | 109.8° |
C5 | C4 | H42 | 106.7° | 109.8° |
C14 | C15 | C16 | 123.4° | 119.0° |
C14 | C15 | O3 | 119.1° | 121.9° |
C4 | C3 | O3 | 113.9° | 111.2° |
C4 | C3 | C2 | 112.0° | 109.1° |
C3 | C4 | H41 | 107.9° | 110.0° |
C3 | C4 | H42 | 106.7° | 109.7° |
C4 | C3 | H3 | 105.2° | 109.2° |
C16 | C15 | O3 | 117.3° | 119.1° |
C15 | C16 | H161 | 109.5° | 109.5° |
C15 | C16 | H162 | 109.5° | 109.5° |
C15 | C16 | H163 | 109.5° | 109.5° |
C15 | O3 | C3 | 112.3° | 121.4° |
O3 | C3 | C2 | 111.5° | 108.9° |
O3 | C3 | H3 | 105.7° | 109.4° |
C3 | C2 | C1 | 112.1° | 109.5° |
C2 | C3 | H3 | 107.9° | 109.0° |
C3 | C2 | H21 | 108.6° | 109.4° |
C3 | C2 | H22 | 108.0° | 109.5° |
C2 | C1 | O2 | 120.6° | 120.0° |
C2 | C1 | O1 | 117.8° | 120.0° |
C1 | C2 | H21 | 108.6° | 109.5° |
C1 | C2 | H22 | 108.0° | 109.5° |
O2 | C1 | O1 | 121.6° | 120.0° |
C1 | O1 | HO1 | 109.5° | 117.0° |
H161 | C16 | H162 | 109.5° | 109.4° |
H161 | C16 | H163 | 109.4° | 109.5° |
H162 | C16 | H163 | 109.5° | 109.5° |
H41 | C4 | H42 | 113.5° | 109.9° |
H21 | C2 | H22 | 111.6° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C9 | C8 | H9 | 180.0° | 180.0° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C10 | C9 | C8 | C7 | 0.6° | 0.1° |
C9 | C10 | C11 | O4 | 179.6° | 179.7° |
C9 | C10 | C11 | C12 | 1.0° | 0.0° |
C10 | C9 | C8 | H8 | 179.4° | 179.8° |
C8 | C9 | C10 | C11 | 0.6° | 0.4° |
C9 | C8 | C7 | H8 | 180.0° | 179.7° |
C9 | C8 | C7 | C12 | 1.0° | 1.0° |
C9 | C8 | C7 | C6 | 178.9° | 178.5° |
C8 | C9 | C10 | H10 | 179.4° | 179.6° |
C10 | C11 | O4 | C12 | 178.7° | 179.6° |
C10 | C11 | C12 | C7 | 1.3° | 0.9° |
C10 | C11 | C12 | C13 | 179.6° | 178.5° |
C10 | C11 | O4 | HO4 | 35.5° | 90.3° |
C11 | C10 | C9 | H9 | 179.4° | 179.6° |
C8 | C7 | C12 | C11 | 1.4° | 1.4° |
C8 | C7 | C12 | C6 | 177.9° | 179.5° |
C8 | C7 | C12 | C13 | 179.7° | 178.0° |
C8 | C7 | C6 | C5 | 178.7° | 169.8° |
C7 | C8 | C9 | H9 | 179.4° | 179.9° |
C8 | C7 | C6 | H6 | 1.3° | 9.9° |
O4 | C11 | C12 | C7 | 180.0° | 178.8° |
O4 | C11 | C12 | C13 | 1.7° | 1.8° |
O4 | C11 | C10 | H10 | 0.4° | 0.3° |
C11 | C12 | C7 | C13 | 178.3° | 179.4° |
C11 | C12 | C7 | C6 | 179.3° | 178.1° |
C11 | C12 | C13 | O5 | 0.8° | 18.7° |
C11 | C12 | C13 | C14 | 179.0° | 161.2° |
C12 | C11 | O4 | HO4 | 143.2° | 90.1° |
C12 | C11 | C10 | H10 | 179.0° | 180.0° |
C12 | C7 | C6 | C5 | 0.8° | 9.7° |
C7 | C12 | C13 | O5 | 179.0° | 160.7° |
C7 | C12 | C13 | C14 | 2.7° | 19.4° |
C12 | C7 | C8 | H8 | 178.9° | 179.3° |
C12 | C7 | C6 | H6 | 179.2° | 170.6° |
C6 | C7 | C12 | C13 | 2.4° | 2.5° |
C7 | C6 | C5 | H6 | 180.0° | 179.7° |
C7 | C6 | C5 | C14 | 0.6° | 3.7° |
C7 | C6 | C5 | C4 | 177.6° | 177.3° |
C6 | C7 | C8 | H8 | 1.1° | 1.2° |
C12 | C13 | O5 | C14 | 178.3° | 179.9° |
C12 | C13 | C14 | C5 | 1.3° | 25.0° |
C12 | C13 | C14 | C15 | 179.8° | 155.8° |
C6 | C5 | C14 | C13 | 0.3° | 13.9° |
C6 | C5 | C14 | C4 | 178.2° | 179.0° |
C6 | C5 | C14 | C15 | 178.6° | 166.9° |
C6 | C5 | C4 | C3 | 174.5° | 140.1° |
C6 | C5 | C4 | H41 | 54.6° | 20.3° |
C6 | C5 | C4 | H42 | 67.7° | 100.6° |
O5 | C13 | C14 | C5 | 179.5° | 155.0° |
O5 | C13 | C14 | C15 | 1.6° | 24.1° |
C13 | C14 | C5 | C15 | 179.0° | 179.2° |
C13 | C14 | C5 | C4 | 177.8° | 165.1° |
C13 | C14 | C15 | C16 | 14.2° | 2.7° |
C13 | C14 | C15 | O3 | 160.2° | 177.3° |
C14 | C5 | C4 | C3 | 3.6° | 40.9° |
C5 | C14 | C15 | C16 | 166.9° | 176.5° |
C5 | C14 | C15 | O3 | 18.7° | 3.5° |
C14 | C5 | C6 | H6 | 179.4° | 176.6° |
C14 | C5 | C4 | H41 | 123.6° | 160.7° |
C14 | C5 | C4 | H42 | 114.2° | 78.4° |
C4 | C5 | C14 | C15 | 3.2° | 14.1° |
C5 | C4 | C3 | H41 | 120.0° | 119.6° |
C5 | C4 | C3 | H42 | 117.8° | 119.4° |
C5 | C4 | C3 | O3 | 33.0° | 52.3° |
C5 | C4 | C3 | C2 | 160.7° | 172.5° |
C4 | C5 | C6 | H6 | 2.4° | 2.4° |
C5 | C4 | H41 | H42 | 118.0° | 120.8° |
C5 | C4 | C3 | H3 | 82.3° | 68.5° |
C14 | C15 | C16 | O3 | 174.5° | 180.0° |
C14 | C15 | O3 | C3 | 48.7° | 10.9° |
C14 | C15 | C16 | H161 | 30.2° | 55.0° |
C14 | C15 | C16 | H162 | 150.2° | 174.9° |
C14 | C15 | C16 | H163 | 89.8° | 65.1° |
C4 | C3 | O3 | C15 | 54.3° | 40.3° |
C4 | C3 | O3 | C2 | 127.9° | 120.3° |
C4 | C3 | O3 | H3 | 115.0° | 120.6° |
C4 | C3 | C2 | H3 | 115.4° | 119.2° |
C4 | C3 | C2 | C1 | 173.2° | 175.0° |
C3 | C4 | H41 | H42 | 118.0° | 120.9° |
C4 | C3 | C2 | H21 | 66.9° | 55.0° |
C4 | C3 | C2 | H22 | 54.3° | 65.0° |
C16 | C15 | O3 | C3 | 136.6° | 169.1° |
C15 | C16 | H161 | H162 | 120.0° | 120.0° |
C15 | C16 | H161 | H163 | 120.0° | 120.1° |
C15 | C16 | H162 | H163 | 120.0° | 120.0° |
C15 | O3 | C3 | C2 | 177.8° | 160.6° |
O3 | C15 | C16 | H161 | 155.3° | 125.0° |
O3 | C15 | C16 | H162 | 35.3° | 5.1° |
O3 | C15 | C16 | H163 | 84.7° | 114.9° |
C15 | O3 | C3 | H3 | 60.7° | 80.3° |
O3 | C3 | C2 | H3 | 115.7° | 119.3° |
O3 | C3 | C2 | C1 | 44.2° | 63.5° |
O3 | C3 | C4 | H41 | 152.9° | 171.9° |
O3 | C3 | C4 | H42 | 84.8° | 67.1° |
O3 | C3 | C2 | H21 | 164.2° | 176.5° |
O3 | C3 | C2 | H22 | 74.6° | 56.6° |
C3 | C2 | C1 | H21 | 120.0° | 120.0° |
C3 | C2 | C1 | H22 | 118.9° | 120.0° |
C3 | C2 | C1 | O2 | 32.1° | 0.0° |
C3 | C2 | C1 | O1 | 149.7° | 180.0° |
C2 | C3 | C4 | H41 | 79.4° | 67.9° |
C2 | C3 | C4 | H42 | 42.9° | 53.1° |
C3 | C2 | H21 | H22 | 118.9° | 120.0° |
C2 | C1 | O2 | O1 | 178.1° | 179.9° |
C1 | C2 | C3 | H3 | 71.5° | 55.8° |
C1 | C2 | H21 | H22 | 118.9° | 120.0° |
C2 | C1 | O1 | HO1 | 178.2° | 179.9° |
O2 | C1 | C2 | H21 | 152.0° | 120.0° |
O2 | C1 | C2 | H22 | 86.8° | 120.0° |
O2 | C1 | O1 | HO1 | 0.0° | 0.1° |
O1 | C1 | C2 | H21 | 29.8° | 60.0° |
O1 | C1 | C2 | H22 | 91.4° | 60.0° |
H161 | C16 | H162 | H163 | 120.0° | 120.0° |
H10 | C10 | C9 | H9 | 0.6° | 0.4° |
H9 | C9 | C8 | H8 | 0.7° | 0.2° |
H41 | C4 | C3 | H3 | 37.6° | 51.2° |
H42 | C4 | C3 | H3 | 159.9° | 172.2° |
H3 | C3 | C2 | H21 | 48.5° | 64.2° |
H3 | C3 | C2 | H22 | 169.7° | 175.9° |