W8H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | S2 | sing | 1.76Å | 1.77Å | |
C1 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
C1 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
S2 | C5 | sing | 1.81Å | 1.79Å | |
C3 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
C4 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
C5 | C8 | sing | 1.53Å | 1.51Å | |
C5 | C9 | sing | 1.51Å | 1.53Å | |
C6 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | C11 | sing | 1.53Å | 1.53Å | |
C9 | O12 | doub | 1.21Å | 1.26Å | |
C9 | O13 | sing | 1.34Å | 1.24Å | |
C10 | C14 | sing | 1.51Å | 1.48Å | |
C11 | C15 | sing | 1.53Å | 1.51Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C16 | S17 | sing | 1.81Å | 1.77Å | |
S17 | C18 | sing | 1.76Å | 1.76Å | |
C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
C19 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C11 | H32 | sing | 1.09Å | 1.10Å | |
C11 | H33 | sing | 1.09Å | 1.10Å | |
C15 | H39 | sing | 1.09Å | 1.10Å | |
C15 | H38 | sing | 1.09Å | 1.10Å | |
C16 | H40 | sing | 1.09Å | 1.10Å | |
C16 | H41 | sing | 1.09Å | 1.10Å | |
C19 | H42 | sing | 1.08Å | 1.08Å | |
C20 | H43 | sing | 1.08Å | 1.08Å | |
C21 | H44 | sing | 1.08Å | 1.08Å | |
C22 | H45 | sing | 1.08Å | 1.08Å | |
C3 | H25 | sing | 1.08Å | 1.08Å | |
C4 | H26 | sing | 1.08Å | 1.08Å | |
C5 | H27 | sing | 1.09Å | 1.10Å | |
C6 | H28 | sing | 1.08Å | 1.08Å | |
C7 | H29 | sing | 1.08Å | 1.08Å | |
C8 | H30 | sing | 1.09Å | 1.10Å | |
C8 | H31 | sing | 1.09Å | 1.10Å | |
O13 | H2 | sing | 0.97Å | 0.95Å | |
C14 | H36 | sing | 1.09Å | 1.10Å | |
C14 | H37 | sing | 1.09Å | 1.10Å | |
C14 | H35 | sing | 1.09Å | 1.10Å | |
CL24 | C23 | sing | 1.74Å | 1.72Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S2 | C1 | C3 | 117.4° | 120.1° |
S2 | C1 | C4 | 124.5° | 120.1° |
C1 | S2 | C5 | 108.4° | 103.0° |
C3 | C1 | C4 | 118.0° | 119.8° |
C1 | C3 | C6 | 123.0° | 120.0° |
C1 | C3 | H25 | 118.5° | 120.0° |
C1 | C4 | C7 | 118.4° | 120.0° |
C1 | C4 | H26 | 120.8° | 120.1° |
S2 | C5 | C8 | 109.8° | 109.4° |
S2 | C5 | C9 | 110.0° | 109.5° |
S2 | C5 | H27 | 105.6° | 109.5° |
C3 | C6 | C10 | 120.9° | 120.1° |
C6 | C3 | H25 | 118.5° | 120.0° |
C3 | C6 | H28 | 119.5° | 120.0° |
C4 | C7 | C10 | 124.1° | 120.0° |
C7 | C4 | H26 | 120.8° | 120.0° |
C4 | C7 | H29 | 117.9° | 120.0° |
C8 | C5 | C9 | 114.0° | 109.4° |
C5 | C8 | C11 | 114.9° | 109.5° |
C8 | C5 | H27 | 108.7° | 109.4° |
C5 | C8 | H30 | 108.1° | 109.5° |
C5 | C8 | H31 | 108.1° | 109.4° |
C5 | C9 | O12 | 125.4° | 120.0° |
C5 | C9 | O13 | 118.5° | 120.0° |
C9 | C5 | H27 | 108.4° | 109.5° |
C6 | C10 | C7 | 115.5° | 120.2° |
C6 | C10 | C14 | 121.9° | 119.9° |
C10 | C6 | H28 | 119.6° | 119.9° |
C7 | C10 | C14 | 122.6° | 119.9° |
C10 | C7 | H29 | 117.9° | 119.9° |
C8 | C11 | C15 | 118.1° | 109.5° |
C8 | C11 | H32 | 107.3° | 109.4° |
C8 | C11 | H33 | 107.3° | 109.4° |
C11 | C8 | H30 | 108.1° | 109.5° |
C11 | C8 | H31 | 108.1° | 109.5° |
O12 | C9 | O13 | 116.1° | 120.0° |
C9 | O13 | H2 | 109.5° | 117.0° |
C10 | C14 | H36 | 109.5° | 109.5° |
C10 | C14 | H37 | 109.4° | 109.4° |
C10 | C14 | H35 | 109.5° | 109.5° |
C11 | C15 | C16 | 116.3° | 109.5° |
C15 | C11 | H32 | 107.3° | 109.5° |
C15 | C11 | H33 | 107.3° | 109.5° |
C11 | C15 | H39 | 107.7° | 109.5° |
C11 | C15 | H38 | 107.8° | 109.5° |
C15 | C16 | S17 | 110.8° | 109.5° |
C16 | C15 | H39 | 107.7° | 109.5° |
C16 | C15 | H38 | 107.8° | 109.5° |
C15 | C16 | H40 | 109.2° | 109.5° |
C15 | C16 | H41 | 109.1° | 109.5° |
C16 | S17 | C18 | 101.1° | 103.0° |
S17 | C16 | H40 | 109.1° | 109.4° |
S17 | C16 | H41 | 109.1° | 109.4° |
S17 | C18 | C19 | 121.0° | 120.0° |
S17 | C18 | C20 | 117.5° | 120.0° |
C19 | C18 | C20 | 121.3° | 119.9° |
C18 | C19 | C21 | 116.0° | 119.9° |
C18 | C19 | H42 | 122.0° | 120.0° |
C18 | C20 | C22 | 121.5° | 119.9° |
C18 | C20 | H43 | 119.2° | 120.0° |
C19 | C21 | C23 | 122.4° | 120.1° |
C21 | C19 | H42 | 122.0° | 120.0° |
C19 | C21 | H44 | 118.8° | 119.9° |
C20 | C22 | C23 | 117.5° | 120.1° |
C22 | C20 | H43 | 119.3° | 120.0° |
C20 | C22 | H45 | 121.2° | 120.0° |
C21 | C23 | C22 | 121.0° | 120.1° |
C23 | C21 | H44 | 118.8° | 120.0° |
C21 | C23 | CL24 | 119.0° | 119.9° |
C23 | C22 | H45 | 121.3° | 119.9° |
C22 | C23 | CL24 | 120.0° | 120.0° |
H32 | C11 | H33 | 109.5° | 109.5° |
H39 | C15 | H38 | 109.4° | 109.4° |
H40 | C16 | H41 | 109.5° | 109.5° |
H30 | C8 | H31 | 109.5° | 109.5° |
H36 | C14 | H37 | 109.5° | 109.5° |
H36 | C14 | H35 | 109.4° | 109.5° |
H37 | C14 | H35 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S2 | C1 | C3 | C4 | 179.1° | 179.8° |
S2 | C1 | C3 | C6 | 177.5° | 179.9° |
S2 | C1 | C4 | C7 | 178.9° | 180.0° |
C1 | S2 | C5 | C8 | 158.2° | 170.4° |
C1 | S2 | C5 | C9 | 75.5° | 69.7° |
S2 | C1 | C3 | H25 | 2.6° | 0.3° |
S2 | C1 | C4 | H26 | 1.1° | 0.2° |
C1 | S2 | C5 | H27 | 41.3° | 50.4° |
C3 | C1 | S2 | C5 | 168.8° | 173.8° |
C1 | C3 | C6 | H25 | 180.0° | 179.7° |
C3 | C1 | C4 | C7 | 0.1° | 0.2° |
C1 | C3 | C6 | C10 | 1.8° | 0.1° |
C3 | C1 | C4 | H26 | 179.9° | 180.0° |
C1 | C3 | C6 | H28 | 178.2° | 180.0° |
C4 | C1 | S2 | C5 | 12.2° | 6.4° |
C4 | C1 | C3 | C6 | 1.6° | 0.3° |
C1 | C4 | C7 | H26 | 180.0° | 179.8° |
C1 | C4 | C7 | C10 | 1.3° | 0.0° |
C4 | C1 | C3 | H25 | 178.3° | 180.0° |
C1 | C4 | C7 | H29 | 178.7° | 180.0° |
S2 | C5 | C8 | C9 | 124.0° | 120.0° |
S2 | C5 | C8 | H27 | 115.1° | 120.0° |
S2 | C5 | C9 | H27 | 115.1° | 120.1° |
S2 | C5 | C8 | C11 | 55.7° | 65.0° |
S2 | C5 | C9 | O12 | 87.5° | 116.3° |
S2 | C5 | C9 | O13 | 92.0° | 63.6° |
S2 | C5 | C8 | H30 | 176.5° | 55.0° |
S2 | C5 | C8 | H31 | 65.1° | 175.0° |
C3 | C6 | C10 | H28 | 180.0° | 179.9° |
C3 | C6 | C10 | C7 | 0.4° | 0.2° |
C3 | C6 | C10 | C14 | 179.2° | 179.9° |
C4 | C7 | C10 | C6 | 1.1° | 0.2° |
C4 | C7 | C10 | H29 | 180.0° | 180.0° |
C4 | C7 | C10 | C14 | 179.3° | 180.0° |
C8 | C5 | C9 | H27 | 121.1° | 120.0° |
C5 | C8 | C11 | H30 | 120.8° | 120.0° |
C5 | C8 | C11 | H31 | 120.8° | 119.9° |
C8 | C5 | C9 | O12 | 36.3° | 123.7° |
C8 | C5 | C9 | O13 | 144.2° | 56.4° |
C5 | C8 | C11 | C15 | 66.6° | 180.0° |
C5 | C8 | C11 | H32 | 172.2° | 60.0° |
C5 | C8 | C11 | H33 | 54.7° | 60.0° |
C5 | C8 | H30 | H31 | 117.5° | 120.0° |
C9 | C5 | C8 | C11 | 179.7° | 175.0° |
C5 | C9 | O12 | O13 | 179.5° | 179.9° |
C9 | C5 | C8 | H30 | 59.5° | 65.0° |
C9 | C5 | C8 | H31 | 58.9° | 55.0° |
C5 | C9 | O13 | H2 | 179.6° | 180.0° |
C6 | C10 | C7 | C14 | 179.7° | 179.8° |
C10 | C6 | C3 | H25 | 178.1° | 179.8° |
C6 | C10 | C7 | H29 | 178.9° | 179.8° |
C6 | C10 | C14 | H36 | 89.8° | 90.0° |
C6 | C10 | C14 | H37 | 150.2° | 150.0° |
C6 | C10 | C14 | H35 | 30.2° | 30.0° |
C10 | C7 | C4 | H26 | 178.7° | 179.8° |
C7 | C10 | C6 | H28 | 179.6° | 179.8° |
C7 | C10 | C14 | H36 | 89.8° | 90.3° |
C7 | C10 | C14 | H37 | 30.2° | 29.8° |
C7 | C10 | C14 | H35 | 150.2° | 149.8° |
C8 | C11 | C15 | H32 | 121.2° | 120.0° |
C8 | C11 | C15 | H33 | 121.2° | 120.0° |
C8 | C11 | C15 | C16 | 176.4° | NaN° |
C8 | C11 | H32 | H33 | 116.1° | 120.0° |
C8 | C11 | C15 | H39 | 62.6° | 60.0° |
C8 | C11 | C15 | H38 | 55.4° | 60.0° |
C11 | C8 | C5 | H27 | 59.4° | 55.0° |
C11 | C8 | H30 | H31 | 117.5° | 120.0° |
O12 | C9 | C5 | H27 | 157.4° | 3.8° |
O12 | C9 | O13 | H2 | 0.0° | 0.1° |
O13 | C9 | C5 | H27 | 23.0° | 176.3° |
C14 | C10 | C6 | H28 | 0.7° | 0.0° |
C14 | C10 | C7 | H29 | 0.7° | 0.0° |
C10 | C14 | H36 | H37 | 120.0° | 120.0° |
C10 | C14 | H36 | H35 | 120.0° | 120.0° |
C10 | C14 | H37 | H35 | 120.0° | 120.0° |
C11 | C15 | C16 | H39 | 121.0° | 120.1° |
C11 | C15 | C16 | H38 | 121.0° | 120.0° |
C11 | C15 | C16 | S17 | 72.8° | 180.0° |
C15 | C11 | H32 | H33 | 116.1° | 120.1° |
C11 | C15 | H39 | H38 | 116.9° | 120.0° |
C11 | C15 | C16 | H40 | 167.0° | 60.0° |
C11 | C15 | C16 | H41 | 47.4° | 60.0° |
C15 | C11 | C8 | H30 | 54.2° | 60.0° |
C15 | C11 | C8 | H31 | 172.7° | 60.0° |
C15 | C16 | S17 | H40 | 120.2° | 120.0° |
C15 | C16 | S17 | H41 | 120.2° | 120.0° |
C15 | C16 | S17 | C18 | 71.2° | 180.0° |
C16 | C15 | C11 | H32 | 55.2° | 60.0° |
C16 | C15 | C11 | H33 | 62.4° | 60.0° |
C16 | C15 | H39 | H38 | 116.9° | 120.0° |
C15 | C16 | H40 | H41 | 119.4° | 120.1° |
C16 | S17 | C18 | C19 | 58.3° | 180.0° |
C16 | S17 | C18 | C20 | 118.0° | 0.3° |
S17 | C16 | C15 | H39 | 48.2° | 60.0° |
S17 | C16 | C15 | H38 | 166.2° | 59.9° |
S17 | C16 | H40 | H41 | 119.4° | 120.0° |
S17 | C18 | C19 | C20 | 176.2° | 179.7° |
S17 | C18 | C19 | C21 | 178.3° | 179.7° |
S17 | C18 | C20 | C22 | 179.8° | 179.8° |
C18 | S17 | C16 | H40 | 49.0° | 60.0° |
C18 | S17 | C16 | H41 | 168.6° | 60.0° |
S17 | C18 | C19 | H42 | 1.7° | 0.3° |
S17 | C18 | C20 | H43 | 0.2° | 0.3° |
C18 | C19 | C21 | H42 | 180.0° | 180.0° |
C19 | C18 | C20 | C22 | 3.9° | 0.1° |
C18 | C19 | C21 | C23 | 4.3° | 0.0° |
C19 | C18 | C20 | H43 | 176.1° | 180.0° |
C18 | C19 | C21 | H44 | 175.7° | 180.0° |
C20 | C18 | C19 | C21 | 5.5° | 0.0° |
C18 | C20 | C22 | H43 | 180.0° | 180.0° |
C18 | C20 | C22 | C23 | 0.6° | 0.1° |
C20 | C18 | C19 | H42 | 174.5° | 180.0° |
C18 | C20 | C22 | H45 | 179.4° | 179.9° |
C19 | C21 | C23 | H44 | 180.0° | 180.0° |
C19 | C21 | C23 | C22 | 1.3° | 0.0° |
C19 | C21 | C23 | CL24 | 179.8° | 180.0° |
C20 | C22 | C23 | C21 | 0.7° | 0.0° |
C20 | C22 | C23 | H45 | 180.0° | 179.9° |
C20 | C22 | C23 | CL24 | 178.2° | 180.0° |
C21 | C23 | C22 | CL24 | 178.9° | 180.0° |
C23 | C21 | C19 | H42 | 175.7° | 180.0° |
C21 | C23 | C22 | H45 | 179.4° | 179.9° |
C23 | C22 | C20 | H43 | 179.4° | 180.0° |
C22 | C23 | C21 | H44 | 178.7° | 180.0° |
H32 | C11 | C15 | H39 | 176.2° | 60.0° |
H32 | C11 | C15 | H38 | 65.8° | 179.9° |
H32 | C11 | C8 | H30 | 67.0° | 180.0° |
H32 | C11 | C8 | H31 | 51.4° | 59.9° |
H33 | C11 | C15 | H39 | 58.6° | 180.0° |
H33 | C11 | C15 | H38 | 176.6° | 60.0° |
H33 | C11 | C8 | H30 | 175.5° | 60.0° |
H33 | C11 | C8 | H31 | 66.1° | 179.9° |
H39 | C15 | C16 | H40 | 72.0° | 179.9° |
H39 | C15 | C16 | H41 | 168.4° | 60.0° |
H38 | C15 | C16 | H40 | 46.0° | 60.0° |
H38 | C15 | C16 | H41 | 73.6° | 179.9° |
H42 | C19 | C21 | H44 | 4.3° | 0.0° |
H43 | C20 | C22 | H45 | 0.6° | 0.1° |
H44 | C21 | C23 | CL24 | 0.2° | 0.0° |
H45 | C22 | C23 | CL24 | 1.8° | 0.1° |
H25 | C3 | C6 | H28 | 1.8° | 0.3° |
H26 | C4 | C7 | H29 | 1.2° | 0.3° |
H27 | C5 | C8 | H30 | 61.5° | 175.0° |
H27 | C5 | C8 | H31 | 179.8° | 65.0° |
H36 | C14 | H37 | H35 | 120.0° | 120.0° |