VQ7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C2 | sing | 1.53Å | 1.52Å | |
C3 | S | sing | 1.82Å | 1.65Å | |
O1 | S | doub | 1.42Å | 1.43Å | |
C2 | N1 | sing | 1.46Å | 1.47Å | |
S | O | doub | 1.42Å | 1.44Å | |
S | C4 | sing | 1.82Å | 1.67Å | |
C | N | sing | 1.46Å | 1.48Å | |
N1 | C1 | sing | 1.37Å | 1.43Å | |
N1 | C5 | sing | 1.46Å | 1.47Å | |
N | C1 | sing | 1.37Å | 1.37Å | |
N | C22 | sing | 1.35Å | 1.33Å | |
C1 | C6 | doub | 1.38Å | 1.41Å | |
O4 | C22 | doub | 1.22Å | 1.25Å | |
C22 | N2 | sing | 1.33Å | 1.34Å | |
C5 | C4 | sing | 1.53Å | 1.54Å | |
C6 | C7 | sing | 1.40Å | 1.40Å | |
N2 | C7 | doub | 1.33Å | 1.34Å | |
C7 | O2 | sing | 1.35Å | 1.37Å | |
O2 | C8 | sing | 1.43Å | 1.44Å | |
C8 | C9 | sing | 1.51Å | 1.52Å | |
C21 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
F4 | C20 | sing | 1.35Å | 1.35Å | |
C20 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | O3 | sing | 1.36Å | 1.38Å | |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | F | sing | 1.35Å | 1.36Å | |
O3 | C13 | sing | 1.36Å | 1.39Å | |
C13 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | CL | sing | 1.74Å | 1.80Å | |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.51Å | 1.51Å | |
F2 | C18 | sing | 1.40Å | 1.32Å | |
C18 | F3 | sing | 1.40Å | 1.32Å | |
C18 | F1 | sing | 1.40Å | 1.32Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.09Å | 1.10Å | |
C3 | H10 | sing | 1.09Å | 1.10Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
C2 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C21 | H15 | sing | 1.08Å | 1.08Å | |
C10 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
C15 | H18 | sing | 1.08Å | 1.08Å | |
C14 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C3 | S | 108.5° | 109.0° |
C3 | C2 | N1 | 113.2° | 109.8° |
C2 | C3 | H9 | 109.7° | 109.6° |
C2 | C3 | H10 | 109.7° | 109.6° |
C3 | C2 | H11 | 108.6° | 109.5° |
C3 | C2 | H12 | 108.5° | 109.5° |
C3 | S | O1 | 107.9° | 108.7° |
C3 | S | O | 109.6° | 108.7° |
C3 | S | C4 | 107.8° | 101.4° |
S | C3 | H9 | 109.7° | 109.7° |
S | C3 | H10 | 109.7° | 109.4° |
O1 | S | O | 109.5° | 119.3° |
O1 | S | C4 | 110.4° | 108.7° |
C2 | N1 | C1 | 123.3° | 119.7° |
C2 | N1 | C5 | 118.5° | 120.6° |
N1 | C2 | H11 | 108.5° | 109.4° |
N1 | C2 | H12 | 108.6° | 109.2° |
O | S | C4 | 111.6° | 108.6° |
S | C4 | C5 | 112.9° | 108.9° |
S | C4 | H7 | 108.6° | 109.6° |
S | C4 | H8 | 108.6° | 109.7° |
C | N | C1 | 128.0° | 119.9° |
C | N | C22 | 110.8° | 119.9° |
N | C | H1 | 109.5° | 109.5° |
N | C | H2 | 109.4° | 109.5° |
N | C | H3 | 109.5° | 109.5° |
C1 | N1 | C5 | 118.2° | 119.7° |
N1 | C1 | N | 126.4° | 120.6° |
N1 | C1 | C6 | 117.2° | 120.6° |
N1 | C5 | C4 | 108.5° | 109.5° |
N1 | C5 | H5 | 109.7° | 109.5° |
N1 | C5 | H6 | 109.7° | 109.5° |
C1 | N | C22 | 121.2° | 120.1° |
N | C1 | C6 | 116.3° | 118.9° |
N | C22 | O4 | 117.5° | 119.4° |
N | C22 | N2 | 122.8° | 121.3° |
C1 | C6 | C7 | 120.8° | 118.8° |
C1 | C6 | H4 | 119.6° | 120.6° |
O4 | C22 | N2 | 119.7° | 119.3° |
C22 | N2 | C7 | 119.7° | 121.1° |
C4 | C5 | H5 | 109.7° | 109.5° |
C4 | C5 | H6 | 109.7° | 109.4° |
C5 | C4 | H7 | 108.6° | 109.5° |
C5 | C4 | H8 | 108.6° | 109.6° |
C6 | C7 | N2 | 119.2° | 119.8° |
C6 | C7 | O2 | 123.7° | 120.1° |
C7 | C6 | H4 | 119.6° | 120.7° |
N2 | C7 | O2 | 117.1° | 120.1° |
C7 | O2 | C8 | 120.0° | 117.0° |
O2 | C8 | C9 | 108.0° | 109.5° |
O2 | C8 | H13 | 109.8° | 109.5° |
O2 | C8 | H14 | 109.8° | 109.4° |
C8 | C9 | C21 | 120.3° | 120.0° |
C8 | C9 | C10 | 120.3° | 119.9° |
C9 | C8 | H13 | 109.8° | 109.5° |
C9 | C8 | H14 | 109.8° | 109.5° |
C9 | C21 | C20 | 120.2° | 120.1° |
C21 | C9 | C10 | 119.4° | 120.1° |
C9 | C21 | H15 | 119.9° | 119.9° |
C21 | C20 | F4 | 120.0° | 120.0° |
C21 | C20 | C12 | 120.3° | 120.0° |
C20 | C21 | H15 | 119.9° | 120.0° |
C9 | C10 | C11 | 120.1° | 120.0° |
C9 | C10 | H16 | 120.0° | 119.9° |
F4 | C20 | C12 | 119.7° | 120.0° |
C20 | C12 | C11 | 119.7° | 119.8° |
C20 | C12 | O3 | 121.7° | 120.1° |
C10 | C11 | C12 | 120.4° | 119.9° |
C10 | C11 | F | 122.4° | 120.0° |
C11 | C10 | H16 | 120.0° | 120.0° |
C11 | C12 | O3 | 118.6° | 120.1° |
C12 | C11 | F | 117.2° | 120.0° |
C12 | O3 | C13 | 116.2° | 118.0° |
C15 | C14 | C13 | 121.4° | 119.9° |
C14 | C15 | C16 | 119.2° | 120.1° |
C14 | C15 | H18 | 120.4° | 119.9° |
C15 | C14 | H19 | 119.3° | 120.1° |
C14 | C13 | O3 | 119.3° | 120.0° |
C14 | C13 | C19 | 118.7° | 119.9° |
C13 | C14 | H19 | 119.3° | 120.0° |
C15 | C16 | CL | 119.7° | 119.9° |
C15 | C16 | C17 | 120.4° | 120.1° |
C16 | C15 | H18 | 120.4° | 120.0° |
O3 | C13 | C19 | 122.1° | 120.0° |
C13 | C19 | C17 | 120.4° | 119.9° |
C13 | C19 | H17 | 119.8° | 120.0° |
CL | C16 | C17 | 119.9° | 119.9° |
C16 | C17 | C19 | 119.9° | 120.0° |
C16 | C17 | C18 | 119.6° | 120.0° |
C19 | C17 | C18 | 120.5° | 120.0° |
C17 | C19 | H17 | 119.8° | 120.0° |
C17 | C18 | F2 | 111.0° | 109.4° |
C17 | C18 | F3 | 110.3° | 109.5° |
C17 | C18 | F1 | 108.9° | 109.5° |
F2 | C18 | F3 | 107.8° | 109.5° |
F2 | C18 | F1 | 109.1° | 109.5° |
F3 | C18 | F1 | 109.7° | 109.5° |
H1 | C | H2 | 109.5° | 109.4° |
H1 | C | H3 | 109.4° | 109.5° |
H2 | C | H3 | 109.5° | 109.5° |
H5 | C5 | H6 | 109.5° | 109.5° |
H7 | C4 | H8 | 109.4° | 109.6° |
H9 | C3 | H10 | 109.5° | 109.6° |
H11 | C2 | H12 | 109.5° | 109.4° |
H13 | C8 | H14 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C3 | S | H9 | 119.9° | 120.0° |
C2 | C3 | S | H10 | 119.9° | 119.8° |
C2 | C3 | S | O1 | 148.8° | 58.9° |
C3 | C2 | N1 | H11 | 120.6° | 120.2° |
C3 | C2 | N1 | H12 | 120.6° | 120.0° |
C2 | C3 | S | O | 92.1° | 169.8° |
C2 | C3 | S | C4 | 29.6° | 55.5° |
C3 | C2 | N1 | C1 | 146.1° | 115.7° |
C3 | C2 | N1 | C5 | 33.6° | 64.1° |
C2 | C3 | H9 | H10 | 120.5° | 120.3° |
C3 | C2 | H11 | H12 | 118.3° | 120.0° |
C3 | S | O1 | O | 119.2° | 125.3° |
C3 | S | O1 | C4 | 117.5° | 109.5° |
S | C3 | C2 | N1 | 64.0° | 58.1° |
C3 | S | O | C4 | 119.3° | 109.5° |
C3 | S | C4 | C5 | 29.9° | 55.6° |
C3 | S | C4 | H7 | 90.6° | 175.4° |
C3 | S | C4 | H8 | 150.4° | 64.3° |
S | C3 | H9 | H10 | 120.4° | 120.1° |
S | C3 | C2 | H11 | 175.4° | 178.3° |
S | C3 | C2 | H12 | 56.5° | 61.8° |
O1 | S | O | C4 | 122.5° | 125.2° |
O1 | S | C4 | C5 | 87.7° | 58.9° |
O1 | S | C4 | H7 | 151.8° | 60.9° |
O1 | S | C4 | H8 | 32.8° | 178.7° |
O1 | S | C3 | H9 | 91.4° | 61.0° |
O1 | S | C3 | H10 | 28.9° | 178.7° |
C2 | N1 | C1 | C5 | 179.7° | 179.8° |
C2 | N1 | C1 | N | 25.1° | 87.7° |
C2 | N1 | C1 | C6 | 154.3° | 92.3° |
C2 | N1 | C5 | C4 | 30.1° | 64.1° |
C2 | N1 | C5 | H5 | 89.7° | 55.9° |
C2 | N1 | C5 | H6 | 150.0° | 175.9° |
N1 | C2 | C3 | H9 | 176.1° | 178.1° |
N1 | C2 | C3 | H10 | 55.8° | 61.5° |
N1 | C2 | H11 | H12 | 118.3° | 119.7° |
O | S | C4 | C5 | 150.3° | 169.9° |
O | S | C4 | H7 | 29.8° | 70.3° |
O | S | C4 | H8 | 89.2° | 50.1° |
O | S | C3 | H9 | 27.8° | 70.2° |
O | S | C3 | H10 | 148.1° | 50.0° |
S | C4 | C5 | N1 | 61.8° | 58.3° |
S | C4 | C5 | H7 | 120.5° | 119.8° |
S | C4 | C5 | H8 | 120.5° | 119.9° |
S | C4 | C5 | H5 | 58.1° | 61.7° |
S | C4 | C5 | H6 | 178.4° | 178.3° |
S | C4 | H7 | H8 | 118.5° | 120.4° |
C4 | S | C3 | H9 | 149.4° | 175.4° |
C4 | S | C3 | H10 | 90.3° | 64.3° |
C | N | C1 | N1 | 1.6° | 0.0° |
C | N | C1 | C22 | 178.4° | 179.9° |
C | N | C1 | C6 | 178.9° | 180.0° |
C | N | C22 | O4 | 1.1° | 0.0° |
C | N | C22 | N2 | 179.1° | 179.7° |
N | C | H1 | H2 | 120.0° | 119.9° |
N | C | H1 | H3 | 120.0° | 120.0° |
N | C | H2 | H3 | 120.0° | 120.0° |
N1 | C1 | N | C6 | 179.5° | 179.9° |
N1 | C1 | N | C22 | 180.0° | 179.9° |
C1 | N1 | C5 | C4 | 150.1° | 115.7° |
N1 | C1 | C6 | C7 | 179.4° | 179.7° |
N1 | C1 | C6 | H4 | 0.6° | 0.1° |
C1 | N1 | C5 | H5 | 90.0° | 124.3° |
C1 | N1 | C5 | H6 | 30.3° | 4.3° |
C1 | N1 | C2 | H11 | 25.6° | 4.5° |
C1 | N1 | C2 | H12 | 93.3° | 124.3° |
C5 | N1 | C1 | N | 155.2° | 92.5° |
C5 | N1 | C1 | C6 | 25.4° | 87.4° |
N1 | C5 | C4 | H5 | 119.8° | 120.0° |
N1 | C5 | C4 | H6 | 119.9° | 120.0° |
N1 | C5 | H5 | H6 | 120.5° | 120.0° |
N1 | C5 | C4 | H7 | 58.8° | 178.1° |
N1 | C5 | C4 | H8 | 177.7° | 61.6° |
C5 | N1 | C2 | H11 | 154.2° | 175.7° |
C5 | N1 | C2 | H12 | 87.0° | 55.9° |
C1 | N | C22 | O4 | 179.8° | 180.0° |
C1 | N | C22 | N2 | 0.5° | 0.2° |
N | C1 | C6 | C7 | 0.1° | 0.2° |
C1 | N | C | H1 | 180.0° | 86.3° |
C1 | N | C | H2 | 60.0° | 153.8° |
C1 | N | C | H3 | 60.0° | 33.7° |
N | C1 | C6 | H4 | 179.9° | 180.0° |
C22 | N | C1 | C6 | 0.5° | 0.0° |
N | C22 | O4 | N2 | 179.7° | 179.8° |
N | C22 | N2 | C7 | 0.2° | 0.2° |
C22 | N | C | H1 | 1.4° | 93.7° |
C22 | N | C | H2 | 121.5° | 26.2° |
C22 | N | C | H3 | 118.6° | 146.2° |
C1 | C6 | C7 | H4 | 180.0° | 179.8° |
C1 | C6 | C7 | N2 | 0.7° | 0.2° |
C1 | C6 | C7 | O2 | 179.8° | 179.7° |
O4 | C22 | N2 | C7 | 179.6° | 180.0° |
C22 | N2 | C7 | C6 | 0.7° | 0.0° |
C22 | N2 | C7 | O2 | 179.9° | 179.9° |
C4 | C5 | H5 | H6 | 120.4° | 120.0° |
C5 | C4 | H7 | H8 | 118.4° | 120.2° |
C6 | C7 | N2 | O2 | 179.2° | 179.9° |
C6 | C7 | O2 | C8 | 168.6° | 179.9° |
N2 | C7 | O2 | C8 | 10.5° | 0.0° |
N2 | C7 | C6 | H4 | 179.3° | 180.0° |
C7 | O2 | C8 | C9 | 148.6° | 179.9° |
O2 | C7 | C6 | H4 | 0.2° | 0.1° |
C7 | O2 | C8 | H13 | 91.6° | 59.9° |
C7 | O2 | C8 | H14 | 28.8° | 59.9° |
O2 | C8 | C9 | H13 | 119.8° | 120.1° |
O2 | C8 | C9 | H14 | 119.8° | 120.0° |
O2 | C8 | C9 | C21 | 116.1° | 89.7° |
O2 | C8 | C9 | C10 | 63.1° | 90.1° |
O2 | C8 | H13 | H14 | 120.7° | 119.9° |
C8 | C9 | C21 | C10 | 179.3° | 179.8° |
C8 | C9 | C21 | C20 | 179.4° | 180.0° |
C8 | C9 | C10 | C11 | 179.9° | 179.8° |
C9 | C8 | H13 | H14 | 120.7° | 120.0° |
C8 | C9 | C21 | H15 | 0.6° | 0.0° |
C8 | C9 | C10 | H16 | 0.1° | 0.1° |
C9 | C21 | C20 | H15 | 180.0° | 179.9° |
C9 | C21 | C20 | F4 | 179.4° | 180.0° |
C9 | C21 | C20 | C12 | 0.5° | 0.1° |
C21 | C9 | C10 | C11 | 0.6° | 0.4° |
C21 | C9 | C8 | H13 | 3.6° | 150.2° |
C21 | C9 | C8 | H14 | 124.1° | 30.2° |
C21 | C9 | C10 | H16 | 179.4° | 179.8° |
C20 | C21 | C9 | C10 | 0.2° | 0.2° |
C21 | C20 | F4 | C12 | 179.9° | 180.0° |
C21 | C20 | C12 | C11 | 0.8° | 0.1° |
C21 | C20 | C12 | O3 | 178.6° | 180.0° |
C9 | C10 | C11 | H16 | 180.0° | 179.8° |
C9 | C10 | C11 | C12 | 0.3° | 0.4° |
C9 | C10 | C11 | F | 180.0° | 179.8° |
C10 | C9 | C8 | H13 | 177.1° | 30.0° |
C10 | C9 | C8 | H14 | 56.7° | 150.0° |
C10 | C9 | C21 | H15 | 179.9° | 179.8° |
F4 | C20 | C12 | C11 | 179.1° | 180.0° |
F4 | C20 | C12 | O3 | 1.3° | 0.0° |
F4 | C20 | C21 | H15 | 0.6° | 0.0° |
C20 | C12 | C11 | C10 | 0.4° | 0.2° |
C20 | C12 | C11 | O3 | 177.8° | 179.9° |
C20 | C12 | C11 | F | 179.3° | 179.9° |
C20 | C12 | O3 | C13 | 106.5° | 90.0° |
C12 | C20 | C21 | H15 | 179.4° | 180.0° |
C10 | C11 | C12 | F | 179.7° | 179.8° |
C10 | C11 | C12 | O3 | 178.2° | 179.8° |
C11 | C12 | O3 | C13 | 71.3° | 89.9° |
C12 | C11 | C10 | H16 | 179.7° | 179.8° |
C12 | O3 | C13 | C14 | 7.1° | 0.3° |
O3 | C12 | C11 | F | 1.5° | 0.0° |
C12 | O3 | C13 | C19 | 173.0° | 180.0° |
C15 | C14 | C13 | H19 | 180.0° | 179.5° |
C14 | C15 | C16 | H18 | 180.0° | 179.7° |
C15 | C14 | C13 | O3 | 179.4° | 179.8° |
C15 | C14 | C13 | C19 | 0.7° | 0.6° |
C14 | C15 | C16 | CL | 179.3° | 179.7° |
C14 | C15 | C16 | C17 | 0.5° | 0.3° |
C13 | C14 | C15 | C16 | 1.0° | 0.6° |
C14 | C13 | O3 | C19 | 179.9° | 179.7° |
C14 | C13 | C19 | C17 | 0.1° | 0.3° |
C14 | C13 | C19 | H17 | 179.8° | 179.7° |
C13 | C14 | C15 | H18 | 178.9° | 179.7° |
C15 | C16 | CL | C17 | 179.8° | 180.0° |
C15 | C16 | C17 | C19 | 0.3° | 0.0° |
C15 | C16 | C17 | C18 | 179.9° | 180.0° |
C16 | C15 | C14 | H19 | 178.9° | 180.0° |
F | C11 | C10 | H16 | 0.1° | 0.0° |
O3 | C13 | C19 | C17 | 179.8° | 179.9° |
O3 | C13 | C19 | H17 | 0.2° | 0.0° |
O3 | C13 | C14 | H19 | 0.7° | 0.3° |
C13 | C19 | C17 | C16 | 0.7° | 0.0° |
C13 | C19 | C17 | H17 | 180.0° | 180.0° |
C13 | C19 | C17 | C18 | 179.8° | 180.0° |
C19 | C13 | C14 | H19 | 179.3° | 180.0° |
CL | C16 | C17 | C19 | 179.9° | 180.0° |
CL | C16 | C17 | C18 | 0.3° | 0.0° |
CL | C16 | C15 | H18 | 0.7° | 0.0° |
C16 | C17 | C19 | C18 | 179.6° | 180.0° |
C16 | C17 | C18 | F2 | 96.5° | 60.0° |
C16 | C17 | C18 | F3 | 22.9° | 180.0° |
C16 | C17 | C18 | F1 | 143.4° | 60.0° |
C16 | C17 | C19 | H17 | 179.3° | 180.0° |
C17 | C16 | C15 | H18 | 179.5° | 180.0° |
C19 | C17 | C18 | F2 | 84.0° | 120.0° |
C19 | C17 | C18 | F3 | 156.6° | 0.0° |
C19 | C17 | C18 | F1 | 36.2° | 120.0° |
C17 | C18 | F2 | F3 | 120.9° | 120.0° |
C17 | C18 | F2 | F1 | 120.0° | 120.0° |
C17 | C18 | F3 | F1 | 119.9° | 120.0° |
C18 | C17 | C19 | H17 | 0.2° | 0.0° |
F2 | C18 | F3 | F1 | 118.7° | 120.0° |
H1 | C | H2 | H3 | 120.0° | 120.0° |
H5 | C5 | C4 | H7 | 178.6° | 58.1° |
H5 | C5 | C4 | H8 | 62.4° | 178.3° |
H6 | C5 | C4 | H7 | 61.1° | 61.9° |
H6 | C5 | C4 | H8 | 57.8° | 58.4° |
H9 | C3 | C2 | H11 | 55.6° | 61.7° |
H9 | C3 | C2 | H12 | 63.3° | 58.2° |
H10 | C3 | C2 | H11 | 64.7° | 58.6° |
H10 | C3 | C2 | H12 | 176.4° | 178.6° |
H18 | C15 | C14 | H19 | 1.1° | 0.2° |