68T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | O6 | sing | 1.43Å | 1.41Å | |
C22 | C21 | sing | 1.47Å | 1.46Å | |
C21 | C20 | trip | 1.17Å | 1.19Å | |
C20 | C19 | sing | 1.43Å | 1.42Å | |
C19 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
C19 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
C18 | C17 | sing | 1.37Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
S1 | C16 | sing | 1.76Å | 1.73Å | Aromatic |
C16 | C15 | sing | 1.48Å | 1.48Å | |
C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
O | C1 | sing | 1.36Å | 1.37Å | |
O | C | sing | 1.43Å | 1.43Å | |
C14 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.47Å | 1.49Å | |
C5 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
N | C6 | sing | 1.35Å | 1.38Å | |
N | S | sing | 1.66Å | 1.63Å | |
C6 | O5 | doub | 1.22Å | 1.23Å | |
O2 | S | doub | 1.42Å | 1.43Å | |
O4 | S | doub | 1.42Å | 1.43Å | |
C3 | O1 | sing | 1.36Å | 1.37Å | |
S | C7 | sing | 1.76Å | 1.76Å | |
O1 | C4 | sing | 1.43Å | 1.43Å | |
C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | O3 | sing | 1.43Å | 1.43Å | |
C9 | O3 | sing | 1.36Å | 1.38Å | |
C9 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C14 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
N | H10 | sing | 0.97Å | 1.00Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.08Å | 1.08Å | |
C4 | H15 | sing | 1.09Å | 1.10Å | |
C4 | H16 | sing | 1.09Å | 1.10Å | |
C4 | H17 | sing | 1.09Å | 1.10Å | |
C | H18 | sing | 1.09Å | 1.10Å | |
C | H19 | sing | 1.09Å | 1.10Å | |
C | H20 | sing | 1.09Å | 1.10Å | |
O6 | H21 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O6 | C22 | C21 | 111.6° | 109.5° |
O6 | C22 | H8 | 108.9° | 109.5° |
O6 | C22 | H9 | 108.9° | 109.5° |
C22 | O6 | H21 | 109.5° | 114.1° |
C22 | C21 | C20 | 176.1° | 180.0° |
C21 | C22 | H8 | 108.9° | 109.5° |
C21 | C22 | H9 | 108.9° | 109.4° |
C21 | C20 | C19 | 172.1° | 179.9° |
C20 | C19 | C18 | 130.2° | 125.2° |
C20 | C19 | S1 | 118.4° | 125.1° |
C18 | C19 | S1 | 111.3° | 109.7° |
C19 | C18 | C17 | 113.2° | 114.7° |
C19 | C18 | H7 | 123.4° | 122.6° |
C19 | S1 | C16 | 91.7° | 91.2° |
C18 | C17 | C16 | 113.4° | 114.7° |
C18 | C17 | H6 | 123.3° | 122.6° |
C17 | C18 | H7 | 123.4° | 122.7° |
C17 | C16 | S1 | 110.4° | 109.8° |
C17 | C16 | C15 | 128.2° | 125.1° |
C16 | C17 | H6 | 123.3° | 122.7° |
S1 | C16 | C15 | 121.4° | 125.1° |
C16 | C15 | C14 | 118.4° | 120.0° |
C16 | C15 | C1 | 123.7° | 120.1° |
C14 | C15 | C1 | 117.8° | 119.9° |
C15 | C14 | C5 | 122.1° | 119.8° |
C15 | C14 | H5 | 119.0° | 120.1° |
C15 | C1 | O | 116.1° | 119.9° |
C15 | C1 | C2 | 120.6° | 120.1° |
C1 | O | C | 118.1° | 117.0° |
O | C1 | C2 | 123.2° | 120.0° |
O | C | H18 | 109.5° | 109.5° |
O | C | H19 | 109.5° | 109.5° |
O | C | H20 | 109.4° | 109.5° |
C14 | C5 | C6 | 115.2° | 120.1° |
C14 | C5 | C3 | 118.7° | 119.8° |
C5 | C14 | H5 | 119.0° | 120.1° |
C1 | C2 | C3 | 120.4° | 120.2° |
C1 | C2 | H1 | 119.8° | 119.8° |
C6 | C5 | C3 | 126.0° | 120.1° |
C5 | C6 | N | 115.8° | 120.0° |
C5 | C6 | O5 | 122.5° | 120.0° |
C5 | C3 | C2 | 120.3° | 120.1° |
C5 | C3 | O1 | 115.5° | 119.9° |
C2 | C3 | O1 | 124.2° | 120.0° |
C3 | C2 | H1 | 119.8° | 119.9° |
C6 | N | S | 123.3° | 120.0° |
N | C6 | O5 | 121.7° | 120.0° |
C6 | N | H10 | 118.4° | 120.0° |
N | S | O2 | 105.6° | 106.4° |
N | S | O4 | 108.1° | 106.4° |
N | S | C7 | 104.7° | 107.3° |
S | N | H10 | 118.4° | 120.0° |
O2 | S | O4 | 120.0° | 123.1° |
O2 | S | C7 | 109.0° | 106.4° |
O4 | S | C7 | 108.3° | 106.4° |
C3 | O1 | C4 | 118.2° | 117.0° |
S | C7 | C8 | 118.8° | 120.0° |
S | C7 | C13 | 120.4° | 119.9° |
O1 | C4 | H15 | 109.5° | 109.5° |
O1 | C4 | H16 | 109.5° | 109.5° |
O1 | C4 | H17 | 109.5° | 109.4° |
C8 | C7 | C13 | 120.7° | 120.0° |
C7 | C8 | C9 | 119.8° | 120.0° |
C7 | C8 | H14 | 120.1° | 120.0° |
C7 | C13 | C12 | 119.0° | 120.1° |
C7 | C13 | H4 | 120.5° | 120.0° |
C8 | C9 | O3 | 121.7° | 120.0° |
C8 | C9 | C11 | 120.3° | 119.9° |
C9 | C8 | H14 | 120.1° | 120.0° |
C13 | C12 | C11 | 120.8° | 120.0° |
C13 | C12 | H3 | 119.6° | 120.0° |
C12 | C13 | H4 | 120.5° | 119.9° |
C10 | O3 | C9 | 118.7° | 117.0° |
O3 | C10 | H11 | 109.5° | 109.5° |
O3 | C10 | H12 | 109.5° | 109.5° |
O3 | C10 | H13 | 109.5° | 109.5° |
O3 | C9 | C11 | 118.0° | 120.1° |
C9 | C11 | C12 | 119.4° | 120.0° |
C9 | C11 | H2 | 120.3° | 120.0° |
C12 | C11 | H2 | 120.3° | 120.0° |
C11 | C12 | H3 | 119.6° | 120.0° |
H8 | C22 | H9 | 109.5° | 109.5° |
H11 | C10 | H12 | 109.5° | 109.5° |
H11 | C10 | H13 | 109.5° | 109.4° |
H12 | C10 | H13 | 109.4° | 109.5° |
H15 | C4 | H16 | 109.5° | 109.5° |
H15 | C4 | H17 | 109.4° | 109.5° |
H16 | C4 | H17 | 109.5° | 109.5° |
H18 | C | H19 | 109.4° | 109.5° |
H18 | C | H20 | 109.5° | 109.4° |
H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O6 | C22 | C21 | H8 | 120.3° | 120.0° |
O6 | C22 | C21 | H9 | 120.3° | 120.0° |
O6 | C22 | C21 | C20 | 92.0° | 35.8° |
O6 | C22 | H8 | H9 | 119.0° | 120.0° |
C22 | C21 | C20 | C19 | 21.0° | 172.3° |
C21 | C22 | H8 | H9 | 119.0° | 120.0° |
C21 | C22 | O6 | H21 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 167.4° | 43.5° |
C21 | C20 | C19 | S1 | 8.8° | 136.8° |
C20 | C21 | C22 | H8 | 147.7° | 155.8° |
C20 | C21 | C22 | H9 | 28.3° | 84.2° |
C20 | C19 | C18 | S1 | 176.4° | 179.7° |
C20 | C19 | C18 | C17 | 175.2° | 180.0° |
C20 | C19 | S1 | C16 | 175.9° | 179.9° |
C20 | C19 | C18 | H7 | 4.8° | 0.0° |
C19 | C18 | C17 | H7 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 0.7° | 0.0° |
C18 | C19 | S1 | C16 | 1.0° | 0.4° |
C19 | C18 | C17 | H6 | 179.3° | 180.0° |
S1 | C19 | C18 | C17 | 1.2° | 0.3° |
C19 | S1 | C16 | C17 | 0.6° | 0.4° |
C19 | S1 | C16 | C15 | 179.6° | 179.9° |
S1 | C19 | C18 | H7 | 178.8° | 179.7° |
C18 | C17 | C16 | H6 | 180.0° | 180.0° |
C18 | C17 | C16 | S1 | 0.1° | 0.3° |
C18 | C17 | C16 | C15 | 178.9° | 180.0° |
C17 | C16 | S1 | C15 | 178.9° | 179.7° |
C17 | C16 | C15 | C14 | 30.4° | 50.0° |
C17 | C16 | C15 | C1 | 149.2° | 130.0° |
C16 | C17 | C18 | H7 | 179.3° | 180.0° |
S1 | C16 | C15 | C14 | 148.3° | 129.7° |
S1 | C16 | C15 | C1 | 32.0° | 50.3° |
S1 | C16 | C17 | H6 | 179.9° | 179.7° |
C16 | C15 | C14 | C1 | 179.7° | 180.0° |
C16 | C15 | C1 | O | 0.4° | 0.2° |
C16 | C15 | C14 | C5 | 178.9° | 180.0° |
C16 | C15 | C1 | C2 | 178.8° | 180.0° |
C16 | C15 | C14 | H5 | 1.1° | 0.0° |
C15 | C16 | C17 | H6 | 1.1° | 0.0° |
C14 | C15 | C1 | O | 179.9° | 179.8° |
C15 | C14 | C5 | H5 | 180.0° | 180.0° |
C14 | C15 | C1 | C2 | 0.8° | 0.0° |
C15 | C14 | C5 | C6 | 175.5° | 180.0° |
C15 | C14 | C5 | C3 | 0.5° | 0.0° |
C15 | C1 | O | C2 | 179.2° | 179.8° |
C15 | C1 | O | C | 179.0° | 179.7° |
C1 | C15 | C14 | C5 | 0.8° | 0.0° |
C15 | C1 | C2 | C3 | 0.5° | 0.0° |
C15 | C1 | C2 | H1 | 179.5° | 180.0° |
C1 | C15 | C14 | H5 | 179.2° | 180.0° |
O | C1 | C2 | C3 | 178.7° | 179.8° |
O | C1 | C2 | H1 | 1.3° | 0.3° |
C1 | O | C | H18 | 180.0° | 60.0° |
C1 | O | C | H19 | 60.0° | 180.0° |
C1 | O | C | H20 | 60.0° | 60.0° |
C | O | C1 | C2 | 1.7° | 0.0° |
O | C | H18 | H19 | 120.0° | 120.1° |
O | C | H18 | H20 | 120.0° | 120.0° |
O | C | H19 | H20 | 120.0° | 120.0° |
C14 | C5 | C6 | C3 | 175.7° | 180.0° |
C14 | C5 | C3 | C2 | 1.9° | 0.0° |
C14 | C5 | C6 | N | 65.3° | 0.0° |
C14 | C5 | C6 | O5 | 116.3° | 180.0° |
C14 | C5 | C3 | O1 | 177.1° | 180.0° |
C1 | C2 | C3 | C5 | 1.9° | 0.0° |
C1 | C2 | C3 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | O1 | 177.0° | 180.0° |
C6 | C5 | C3 | C2 | 173.6° | 180.0° |
C5 | C6 | N | O5 | 178.4° | 180.0° |
C5 | C6 | N | S | 170.1° | 180.0° |
C6 | C5 | C3 | O1 | 7.3° | 0.0° |
C6 | C5 | C14 | H5 | 4.5° | 0.1° |
C5 | C6 | N | H10 | 9.9° | 0.0° |
C5 | C3 | C2 | O1 | 179.0° | 180.0° |
C3 | C5 | C6 | N | 110.4° | 180.0° |
C3 | C5 | C6 | O5 | 68.0° | 0.0° |
C5 | C3 | O1 | C4 | 173.1° | 180.0° |
C5 | C3 | C2 | H1 | 178.1° | 180.0° |
C3 | C5 | C14 | H5 | 179.5° | 180.0° |
C2 | C3 | O1 | C4 | 7.9° | 0.0° |
C6 | N | S | H10 | 180.0° | 180.0° |
C6 | N | S | O2 | 54.8° | 48.6° |
C6 | N | S | O4 | 175.5° | 178.6° |
C6 | N | S | C7 | 60.2° | 65.0° |
S | N | C6 | O5 | 8.4° | 0.0° |
N | S | O2 | O4 | 122.3° | 123.0° |
N | S | O2 | C7 | 112.1° | 114.1° |
N | S | O4 | C7 | 113.0° | 114.2° |
N | S | C7 | C8 | 44.2° | 90.0° |
N | S | C7 | C13 | 133.5° | 89.9° |
O5 | C6 | N | H10 | 171.7° | 180.0° |
O2 | S | O4 | C7 | 125.9° | 122.9° |
O2 | S | C7 | C8 | 156.8° | 156.5° |
O2 | S | C7 | C13 | 20.8° | 23.6° |
O2 | S | N | H10 | 125.2° | 131.5° |
O4 | S | C7 | C8 | 71.0° | 23.6° |
O4 | S | C7 | C13 | 111.3° | 156.5° |
O4 | S | N | H10 | 4.4° | 1.4° |
O1 | C3 | C2 | H1 | 2.9° | 0.0° |
C3 | O1 | C4 | H15 | 180.0° | 60.0° |
C3 | O1 | C4 | H16 | 60.0° | 60.0° |
C3 | O1 | C4 | H17 | 60.0° | 180.0° |
S | C7 | C8 | C13 | 177.6° | 179.9° |
S | C7 | C8 | C9 | 176.4° | 179.7° |
S | C7 | C13 | C12 | 177.8° | 180.0° |
S | C7 | C13 | H4 | 2.1° | 0.1° |
C7 | S | N | H10 | 119.8° | 115.0° |
S | C7 | C8 | H14 | 3.6° | 0.1° |
O1 | C4 | H15 | H16 | 120.0° | 120.0° |
O1 | C4 | H15 | H17 | 120.0° | 120.0° |
O1 | C4 | H16 | H17 | 120.0° | 119.9° |
C7 | C8 | C9 | H14 | 180.0° | 179.6° |
C8 | C7 | C13 | C12 | 0.3° | 0.1° |
C7 | C8 | C9 | O3 | 175.7° | 179.7° |
C7 | C8 | C9 | C11 | 1.8° | 0.6° |
C8 | C7 | C13 | H4 | 179.7° | 180.0° |
C13 | C7 | C8 | C9 | 1.2° | 0.4° |
C7 | C13 | C12 | H4 | 180.0° | 179.9° |
C7 | C13 | C12 | C11 | 1.1° | 0.1° |
C7 | C13 | C12 | H3 | 178.9° | 180.0° |
C13 | C7 | C8 | H14 | 178.8° | 180.0° |
C8 | C9 | O3 | C10 | 3.2° | 179.7° |
C8 | C9 | O3 | C11 | 177.5° | 179.7° |
C8 | C9 | C11 | C12 | 1.0° | 0.6° |
C8 | C9 | C11 | H2 | 179.0° | 179.7° |
C13 | C12 | C11 | C9 | 0.4° | 0.3° |
C13 | C12 | C11 | H3 | 180.0° | 179.9° |
C13 | C12 | C11 | H2 | 179.6° | 180.0° |
C10 | O3 | C9 | C11 | 179.3° | 0.0° |
O3 | C10 | H11 | H12 | 120.0° | 120.0° |
O3 | C10 | H11 | H13 | 120.0° | 120.0° |
O3 | C10 | H12 | H13 | 120.0° | 120.0° |
O3 | C9 | C11 | C12 | 176.5° | 179.7° |
O3 | C9 | C11 | H2 | 3.4° | 0.0° |
C9 | O3 | C10 | H11 | 180.0° | 180.0° |
C9 | O3 | C10 | H12 | 60.0° | 60.0° |
C9 | O3 | C10 | H13 | 60.0° | 60.0° |
O3 | C9 | C8 | H14 | 4.3° | 0.0° |
C9 | C11 | C12 | H2 | 180.0° | 179.7° |
C9 | C11 | C12 | H3 | 179.5° | 179.7° |
C11 | C9 | C8 | H14 | 178.2° | 179.7° |
C11 | C12 | C13 | H4 | 178.9° | 180.0° |
H2 | C11 | C12 | H3 | 0.5° | 0.1° |
H3 | C12 | C13 | H4 | 1.1° | 0.1° |
H6 | C17 | C18 | H7 | 0.7° | 0.0° |
H8 | C22 | O6 | H21 | 59.7° | 60.0° |
H9 | C22 | O6 | H21 | 59.6° | 60.0° |
H11 | C10 | H12 | H13 | 120.0° | 120.0° |
H15 | C4 | H16 | H17 | 120.0° | 120.0° |
H18 | C | H19 | H20 | 120.0° | 120.0° |