WLW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C45 | C44 | doub | 1.38Å | 1.38Å | Aromatic |
C45 | C46 | sing | 1.39Å | 1.37Å | Aromatic |
C44 | C43 | sing | 1.40Å | 1.39Å | Aromatic |
F | C46 | sing | 1.35Å | 1.36Å | |
S | C34 | sing | 1.75Å | 1.74Å | Aromatic |
S | C33 | sing | 1.76Å | 1.73Å | Aromatic |
C46 | C47 | doub | 1.39Å | 1.37Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
N4 | C34 | doub | 1.34Å | 1.33Å | Aromatic |
N4 | C35 | sing | 1.31Å | 1.33Å | Aromatic |
C43 | C33 | sing | 1.48Å | 1.48Å | |
C43 | C48 | doub | 1.40Å | 1.39Å | Aromatic |
C30 | C29 | sing | 1.51Å | 1.51Å | |
C34 | C42 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C33 | C32 | doub | 1.35Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C35 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
C47 | C48 | sing | 1.38Å | 1.38Å | Aromatic |
C42 | C32 | sing | 1.47Å | 1.46Å | Aromatic |
C42 | C36 | doub | 1.42Å | 1.42Å | Aromatic |
C32 | C28 | sing | 1.47Å | 1.50Å | |
C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C29 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
C29 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
N5 | C36 | sing | 1.32Å | 1.32Å | Aromatic |
CL | C31 | sing | 1.74Å | 1.73Å | |
C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.48Å | 1.50Å | |
C36 | O2 | sing | 1.35Å | 1.35Å | |
C28 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
C1 | O | sing | 1.36Å | 1.37Å | |
C31 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
C7 | N | sing | 1.33Å | 1.34Å | Aromatic |
N6 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
O2 | C37 | sing | 1.42Å | 1.43Å | |
N | C8 | doub | 1.32Å | 1.34Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.51Å | |
C10 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
C11 | O1 | sing | 1.43Å | 1.43Å | |
O1 | C12 | sing | 1.36Å | 1.37Å | |
C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
O | C | sing | 1.43Å | 1.43Å | |
C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C12 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | sing | 1.51Å | 1.51Å | |
C37 | C41 | sing | 1.51Å | 1.52Å | |
C37 | C38 | sing | 1.53Å | 1.53Å | |
C15 | C40 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.51Å | 1.51Å | |
C39 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
C39 | C38 | sing | 1.51Å | 1.51Å | |
C41 | O3 | doub | 1.21Å | 1.22Å | |
C41 | O4 | sing | 1.34Å | 1.31Å | |
C24 | N1 | sing | 1.47Å | 1.47Å | |
C16 | N1 | sing | 1.47Å | 1.47Å | |
N1 | C17 | sing | 1.47Å | 1.47Å | |
C17 | C18 | sing | 1.53Å | 1.54Å | |
C18 | N2 | sing | 1.47Å | 1.47Å | |
C23 | N2 | sing | 1.47Å | 1.48Å | |
C23 | C22 | sing | 1.53Å | 1.52Å | |
N2 | C19 | sing | 1.47Å | 1.48Å | |
C22 | N3 | sing | 1.47Å | 1.46Å | |
C19 | C20 | sing | 1.53Å | 1.52Å | |
N3 | C20 | sing | 1.47Å | 1.46Å | |
N3 | C21 | sing | 1.47Å | 1.47Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C20 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C21 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C24 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C26 | H18 | sing | 1.08Å | 1.08Å | |
C45 | H19 | sing | 1.08Å | 1.08Å | |
C44 | H20 | sing | 1.08Å | 1.08Å | |
C47 | H21 | sing | 1.08Å | 1.08Å | |
C48 | H22 | sing | 1.08Å | 1.08Å | |
C27 | H23 | sing | 1.08Å | 1.08Å | |
C30 | H24 | sing | 1.09Å | 1.10Å | |
C30 | H25 | sing | 1.09Å | 1.10Å | |
C30 | H26 | sing | 1.09Å | 1.10Å | |
C18 | H27 | sing | 1.09Å | 1.10Å | |
C18 | H28 | sing | 1.09Å | 1.10Å | |
C23 | H30 | sing | 1.09Å | 1.10Å | |
C23 | H31 | sing | 1.09Å | 1.10Å | |
C19 | H32 | sing | 1.09Å | 1.10Å | |
C19 | H33 | sing | 1.09Å | 1.10Å | |
C16 | H34 | sing | 1.09Å | 1.10Å | |
C16 | H35 | sing | 1.09Å | 1.10Å | |
C35 | H36 | sing | 1.08Å | 1.08Å | |
C37 | H37 | sing | 1.09Å | 1.10Å | |
O4 | H38 | sing | 0.97Å | 0.95Å | |
C38 | H39 | sing | 1.09Å | 1.10Å | |
C38 | H40 | sing | 1.09Å | 1.10Å | |
C40 | H41 | sing | 1.08Å | 1.08Å | |
C14 | H42 | sing | 1.08Å | 1.08Å | |
C11 | H43 | sing | 1.09Å | 1.10Å | |
C11 | H44 | sing | 1.09Å | 1.10Å | |
C9 | H45 | sing | 1.08Å | 1.08Å | |
C | H46 | sing | 1.09Å | 1.10Å | |
C | H47 | sing | 1.09Å | 1.10Å | |
C | H48 | sing | 1.09Å | 1.10Å | |
C3 | H49 | sing | 1.08Å | 1.08Å | |
C2 | H50 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C44 | C45 | C46 | 118.3° | 120.1° |
C45 | C44 | C43 | 120.8° | 119.8° |
C44 | C45 | H19 | 120.9° | 119.9° |
C45 | C44 | H20 | 119.6° | 120.1° |
C45 | C46 | F | 118.5° | 119.8° |
C45 | C46 | C47 | 123.0° | 120.3° |
C46 | C45 | H19 | 120.9° | 120.0° |
C44 | C43 | C33 | 120.6° | 120.1° |
C44 | C43 | C48 | 118.7° | 119.8° |
C43 | C44 | H20 | 119.6° | 120.0° |
F | C46 | C47 | 118.5° | 119.9° |
C34 | S | C33 | 91.3° | 92.5° |
S | C34 | N4 | 121.1° | 131.4° |
S | C34 | C42 | 112.4° | 110.3° |
S | C33 | C43 | 116.9° | 124.4° |
S | C33 | C32 | 113.1° | 111.1° |
C46 | C47 | C48 | 118.3° | 120.1° |
C46 | C47 | H21 | 120.9° | 119.9° |
C3 | C4 | C5 | 120.2° | 120.3° |
C4 | C3 | C2 | 120.2° | 120.4° |
C3 | C4 | H3 | 119.9° | 119.9° |
C4 | C3 | H49 | 119.9° | 119.9° |
C4 | C5 | C6 | 121.2° | 119.9° |
C5 | C4 | H3 | 119.9° | 119.9° |
C4 | C5 | H4 | 119.4° | 120.0° |
C34 | N4 | C35 | 113.4° | 120.9° |
N4 | C34 | C42 | 126.6° | 118.2° |
N4 | C35 | N5 | 128.2° | 122.9° |
N4 | C35 | H36 | 115.9° | 118.6° |
C33 | C43 | C48 | 120.6° | 120.1° |
C43 | C33 | C32 | 129.9° | 124.4° |
C43 | C48 | C47 | 120.9° | 119.9° |
C43 | C48 | H22 | 119.6° | 120.1° |
C30 | C29 | C28 | 121.6° | 120.2° |
C30 | C29 | C31 | 121.6° | 120.2° |
C29 | C30 | H24 | 109.5° | 109.4° |
C29 | C30 | H25 | 109.5° | 109.5° |
C29 | C30 | H26 | 109.5° | 109.4° |
C34 | C42 | C32 | 111.5° | 112.0° |
C34 | C42 | C36 | 112.0° | 118.6° |
C3 | C2 | C1 | 119.8° | 120.0° |
C2 | C3 | H49 | 119.9° | 119.8° |
C3 | C2 | H50 | 120.1° | 120.0° |
C33 | C32 | C42 | 111.7° | 113.9° |
C33 | C32 | C28 | 121.9° | 126.4° |
C5 | C6 | C1 | 117.7° | 119.7° |
C5 | C6 | C7 | 118.6° | 120.1° |
C6 | C5 | H4 | 119.4° | 120.0° |
C35 | N5 | C36 | 116.1° | 120.5° |
N5 | C35 | H36 | 115.9° | 118.5° |
C48 | C47 | H21 | 120.8° | 120.0° |
C47 | C48 | H22 | 119.5° | 120.0° |
C32 | C42 | C36 | 136.5° | 129.4° |
C42 | C32 | C28 | 126.2° | 119.6° |
C42 | C36 | N5 | 123.6° | 118.7° |
C42 | C36 | O2 | 116.6° | 120.6° |
C32 | C28 | C29 | 121.0° | 121.3° |
C32 | C28 | C27 | 118.0° | 118.9° |
C2 | C1 | C6 | 120.9° | 119.7° |
C2 | C1 | O | 123.5° | 120.1° |
C1 | C2 | H50 | 120.1° | 120.0° |
C28 | C29 | C31 | 116.8° | 119.6° |
C29 | C28 | C27 | 121.0° | 119.7° |
C29 | C31 | CL | 117.8° | 119.9° |
C29 | C31 | C25 | 123.8° | 120.1° |
N5 | C36 | O2 | 119.7° | 120.7° |
CL | C31 | C25 | 118.4° | 119.9° |
C1 | C6 | C7 | 123.6° | 120.2° |
C6 | C1 | O | 115.5° | 120.1° |
C6 | C7 | N6 | 117.3° | 119.2° |
C6 | C7 | N | 116.7° | 119.2° |
C36 | O2 | C37 | 123.5° | 118.6° |
C28 | C27 | C26 | 120.0° | 120.1° |
C28 | C27 | H23 | 120.0° | 119.9° |
C1 | O | C | 118.3° | 117.0° |
C31 | C25 | C26 | 117.4° | 120.4° |
C31 | C25 | C24 | 122.4° | 120.4° |
N6 | C7 | N | 125.9° | 121.5° |
C7 | N6 | C10 | 116.3° | 120.7° |
C7 | N | C8 | 115.9° | 120.8° |
N6 | C10 | C11 | 116.1° | 120.4° |
N6 | C10 | C9 | 122.1° | 119.2° |
O2 | C37 | C41 | 111.1° | 109.3° |
O2 | C37 | C38 | 109.7° | 110.3° |
O2 | C37 | H37 | 109.1° | 109.4° |
N | C8 | C9 | 123.3° | 119.2° |
N | C8 | H5 | 118.3° | 120.4° |
C14 | C13 | C12 | 119.7° | 119.9° |
C13 | C14 | C15 | 121.1° | 120.2° |
C14 | C13 | H6 | 120.1° | 120.1° |
C13 | C14 | H42 | 119.5° | 119.9° |
C13 | C12 | O1 | 123.5° | 120.1° |
C13 | C12 | C39 | 120.7° | 119.8° |
C12 | C13 | H6 | 120.1° | 120.1° |
C11 | C10 | C9 | 121.8° | 120.4° |
C10 | C11 | O1 | 111.6° | 109.5° |
C10 | C11 | H43 | 108.9° | 109.5° |
C10 | C11 | H44 | 108.9° | 109.5° |
C10 | C9 | C8 | 116.5° | 118.6° |
C10 | C9 | H45 | 121.8° | 120.7° |
C11 | O1 | C12 | 118.1° | 117.0° |
O1 | C11 | H43 | 108.9° | 109.4° |
O1 | C11 | H44 | 108.9° | 109.4° |
O1 | C12 | C39 | 115.7° | 120.1° |
C27 | C26 | C25 | 121.0° | 119.9° |
C27 | C26 | H18 | 119.5° | 120.1° |
C26 | C27 | H23 | 120.0° | 120.0° |
O | C | H46 | 109.5° | 109.5° |
O | C | H47 | 109.4° | 109.5° |
O | C | H48 | 109.5° | 109.4° |
C14 | C15 | C40 | 118.3° | 119.9° |
C14 | C15 | C16 | 121.0° | 119.6° |
C15 | C14 | H42 | 119.5° | 119.9° |
C12 | C39 | C40 | 117.9° | 120.1° |
C12 | C39 | C38 | 125.4° | 120.6° |
C9 | C8 | H5 | 118.4° | 120.4° |
C8 | C9 | H45 | 121.8° | 120.7° |
C26 | C25 | C24 | 119.9° | 119.1° |
C25 | C26 | H18 | 119.5° | 120.1° |
C25 | C24 | N1 | 111.3° | 108.2° |
C25 | C24 | H16 | 109.0° | 109.8° |
C25 | C24 | H17 | 109.0° | 109.7° |
C41 | C37 | C38 | 111.0° | 109.3° |
C37 | C41 | O3 | 122.0° | 120.1° |
C37 | C41 | O4 | 113.5° | 120.0° |
C41 | C37 | H37 | 108.0° | 109.4° |
C37 | C38 | C39 | 117.1° | 109.9° |
C38 | C37 | H37 | 107.9° | 109.2° |
C37 | C38 | H39 | 107.6° | 109.4° |
C37 | C38 | H40 | 107.5° | 109.4° |
C40 | C15 | C16 | 120.6° | 120.5° |
C15 | C40 | C39 | 122.1° | 120.1° |
C15 | C40 | H41 | 118.9° | 120.0° |
C15 | C16 | N1 | 113.1° | 110.5° |
C15 | C16 | H34 | 108.5° | 109.2° |
C15 | C16 | H35 | 108.5° | 109.3° |
C40 | C39 | C38 | 116.6° | 119.3° |
C39 | C40 | H41 | 119.0° | 119.9° |
C39 | C38 | H39 | 107.5° | 109.4° |
C39 | C38 | H40 | 107.6° | 109.3° |
O3 | C41 | O4 | 124.5° | 120.0° |
C41 | O4 | H38 | 109.5° | 117.0° |
C24 | N1 | C16 | 112.1° | 111.2° |
C24 | N1 | C17 | 112.8° | 111.0° |
N1 | C24 | H16 | 109.0° | 109.7° |
N1 | C24 | H17 | 109.0° | 109.7° |
C16 | N1 | C17 | 114.2° | 111.0° |
N1 | C16 | H34 | 108.5° | 109.3° |
N1 | C16 | H35 | 108.6° | 109.3° |
N1 | C17 | C18 | 115.6° | 109.5° |
N1 | C17 | H7 | 107.9° | 109.5° |
N1 | C17 | H8 | 107.9° | 109.5° |
C17 | C18 | N2 | 114.4° | 109.5° |
C18 | C17 | H7 | 107.9° | 109.4° |
C18 | C17 | H8 | 107.9° | 109.5° |
C17 | C18 | H27 | 108.2° | 109.4° |
C17 | C18 | H28 | 108.2° | 109.5° |
C18 | N2 | C23 | 110.9° | 111.0° |
C18 | N2 | C19 | 112.1° | 111.0° |
N2 | C18 | H27 | 108.2° | 109.4° |
N2 | C18 | H28 | 108.2° | 109.5° |
N2 | C23 | C22 | 110.8° | 109.3° |
C23 | N2 | C19 | 109.8° | 110.9° |
N2 | C23 | H30 | 109.2° | 109.5° |
N2 | C23 | H31 | 109.2° | 109.5° |
C23 | C22 | N3 | 110.9° | 109.4° |
C23 | C22 | H14 | 109.1° | 109.4° |
C23 | C22 | H15 | 109.1° | 109.5° |
C22 | C23 | H30 | 109.1° | 109.5° |
C22 | C23 | H31 | 109.1° | 109.5° |
N2 | C19 | C20 | 110.6° | 109.3° |
N2 | C19 | H32 | 109.2° | 109.5° |
N2 | C19 | H33 | 109.2° | 109.6° |
C22 | N3 | C20 | 109.7° | 110.8° |
C22 | N3 | C21 | 110.6° | 111.0° |
N3 | C22 | H14 | 109.1° | 109.4° |
N3 | C22 | H15 | 109.1° | 109.5° |
C19 | C20 | N3 | 110.9° | 109.3° |
C19 | C20 | H9 | 109.1° | 109.5° |
C19 | C20 | H10 | 109.1° | 109.5° |
C20 | C19 | H32 | 109.2° | 109.4° |
C20 | C19 | H33 | 109.2° | 109.5° |
C20 | N3 | C21 | 110.6° | 111.0° |
N3 | C20 | H9 | 109.1° | 109.5° |
N3 | C20 | H10 | 109.1° | 109.5° |
N3 | C21 | H11 | 109.5° | 109.5° |
N3 | C21 | H12 | 109.5° | 109.5° |
N3 | C21 | H13 | 109.5° | 109.5° |
H7 | C17 | H8 | 109.5° | 109.5° |
H9 | C20 | H10 | 109.5° | 109.5° |
H11 | C21 | H12 | 109.5° | 109.4° |
H11 | C21 | H13 | 109.5° | 109.5° |
H12 | C21 | H13 | 109.5° | 109.5° |
H14 | C22 | H15 | 109.5° | 109.5° |
H16 | C24 | H17 | 109.5° | 109.7° |
H24 | C30 | H25 | 109.4° | 109.5° |
H24 | C30 | H26 | 109.5° | 109.5° |
H25 | C30 | H26 | 109.5° | 109.5° |
H27 | C18 | H28 | 109.5° | 109.5° |
H30 | C23 | H31 | 109.5° | 109.5° |
H32 | C19 | H33 | 109.5° | 109.5° |
H34 | C16 | H35 | 109.5° | 109.2° |
H39 | C38 | H40 | 109.4° | 109.3° |
H43 | C11 | H44 | 109.5° | 109.5° |
H46 | C | H47 | 109.5° | 109.5° |
H46 | C | H48 | 109.5° | 109.5° |
H47 | C | H48 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C44 | C45 | C46 | H19 | 180.0° | 180.0° |
C45 | C44 | C43 | H20 | 180.0° | 180.0° |
C44 | C45 | C46 | F | 176.5° | 180.0° |
C44 | C45 | C46 | C47 | 1.0° | 0.3° |
C45 | C44 | C43 | C33 | 176.7° | 180.0° |
C45 | C44 | C43 | C48 | 1.1° | 0.2° |
C46 | C45 | C44 | C43 | 0.4° | 0.0° |
C45 | C46 | F | C47 | 177.6° | 179.7° |
C45 | C46 | C47 | C48 | 1.7° | 0.3° |
C46 | C45 | C44 | H20 | 179.5° | 180.0° |
C45 | C46 | C47 | H21 | 178.3° | 179.7° |
C44 | C43 | C33 | S | 44.9° | 124.6° |
C44 | C43 | C33 | C48 | 177.8° | 179.8° |
C44 | C43 | C33 | C32 | 139.0° | 55.5° |
C44 | C43 | C48 | C47 | 0.4° | 0.3° |
C43 | C44 | C45 | H19 | 179.6° | 180.0° |
C44 | C43 | C48 | H22 | 179.6° | 179.8° |
F | C46 | C47 | C48 | 175.8° | 180.0° |
F | C46 | C45 | H19 | 3.5° | 0.0° |
F | C46 | C47 | H21 | 4.2° | 0.1° |
S | C34 | N4 | C42 | 180.0° | 179.5° |
S | C34 | N4 | C35 | 179.9° | 177.9° |
C34 | S | C33 | C43 | 175.5° | 179.8° |
C34 | S | C33 | C32 | 1.3° | 0.1° |
S | C34 | C42 | C32 | 0.8° | 2.7° |
S | C34 | C42 | C36 | 178.9° | 176.0° |
C33 | S | C34 | N4 | 179.7° | 178.0° |
S | C33 | C43 | C32 | 176.1° | 179.9° |
S | C33 | C43 | C48 | 132.9° | 55.2° |
C33 | S | C34 | C42 | 0.2° | 1.6° |
S | C33 | C32 | C42 | 2.0° | 1.7° |
S | C33 | C32 | C28 | 174.7° | 179.9° |
C46 | C47 | C48 | C43 | 1.0° | 0.0° |
C46 | C47 | C48 | H21 | 180.0° | 180.0° |
C47 | C46 | C45 | H19 | 179.0° | 179.7° |
C46 | C47 | C48 | H22 | 179.0° | 179.9° |
C3 | C4 | C5 | H3 | 180.0° | 179.7° |
C4 | C3 | C2 | H49 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.0° | 0.0° |
C4 | C3 | C2 | C1 | 0.3° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C4 | C3 | C2 | H50 | 179.7° | 180.0° |
C5 | C4 | C3 | C2 | 0.2° | 0.0° |
C4 | C5 | C6 | H4 | 180.0° | 180.0° |
C4 | C5 | C6 | C1 | 0.8° | 0.1° |
C4 | C5 | C6 | C7 | 176.6° | 180.0° |
C5 | C4 | C3 | H49 | 179.8° | 179.9° |
C34 | N4 | C35 | N5 | 0.6° | 0.2° |
N4 | C34 | C42 | C32 | 179.2° | 176.9° |
N4 | C34 | C42 | C36 | 1.1° | 4.4° |
C34 | N4 | C35 | H36 | 179.4° | 179.8° |
C35 | N4 | C34 | C42 | 0.1° | 2.6° |
N4 | C35 | N5 | H36 | 180.0° | 180.0° |
N4 | C35 | N5 | C36 | 0.3° | 1.1° |
C33 | C43 | C48 | C47 | 177.5° | 180.0° |
C43 | C33 | C32 | C42 | 174.2° | 178.2° |
C43 | C33 | C32 | C28 | 9.0° | 0.1° |
C33 | C43 | C44 | H20 | 3.3° | 0.1° |
C33 | C43 | C48 | H22 | 2.5° | 0.0° |
C48 | C43 | C33 | C32 | 43.1° | 124.7° |
C43 | C48 | C47 | H22 | 180.0° | 179.9° |
C48 | C43 | C44 | H20 | 178.8° | 179.7° |
C43 | C48 | C47 | H21 | 179.0° | 180.0° |
C30 | C29 | C28 | C32 | 7.9° | 6.7° |
C30 | C29 | C28 | C31 | 177.4° | 179.9° |
C30 | C29 | C31 | CL | 5.1° | 0.6° |
C30 | C29 | C28 | C27 | 176.0° | 176.5° |
C30 | C29 | C31 | C25 | 175.4° | 179.3° |
C29 | C30 | H24 | H25 | 120.0° | 120.0° |
C29 | C30 | H24 | H26 | 120.0° | 119.9° |
C29 | C30 | H25 | H26 | 120.0° | 120.0° |
C34 | C42 | C32 | C33 | 1.8° | 2.9° |
C34 | C42 | C32 | C36 | 179.6° | 178.5° |
C34 | C42 | C32 | C28 | 174.8° | 178.6° |
C34 | C42 | C36 | N5 | 2.1° | 3.7° |
C34 | C42 | C36 | O2 | 175.0° | 176.1° |
C3 | C2 | C1 | H50 | 180.0° | 180.0° |
C3 | C2 | C1 | C6 | 1.1° | 0.0° |
C3 | C2 | C1 | O | 177.6° | 180.0° |
C2 | C3 | C4 | H3 | 179.8° | 179.7° |
C33 | C32 | C42 | C28 | 176.5° | 178.5° |
C33 | C32 | C42 | C36 | 177.8° | 175.6° |
C33 | C32 | C28 | C29 | 68.2° | 37.5° |
C33 | C32 | C28 | C27 | 108.0° | 145.8° |
C5 | C6 | C1 | C2 | 1.3° | 0.1° |
C5 | C6 | C1 | C7 | 177.2° | 180.0° |
C5 | C6 | C1 | O | 177.4° | 180.0° |
C5 | C6 | C7 | N6 | 46.7° | 0.0° |
C5 | C6 | C7 | N | 128.3° | 179.8° |
C6 | C5 | C4 | H3 | 180.0° | 179.7° |
C35 | N5 | C36 | C42 | 1.8° | 0.9° |
C35 | N5 | C36 | O2 | 175.2° | 178.9° |
C42 | C32 | C28 | C29 | 108.0° | 140.8° |
C32 | C42 | C36 | N5 | 178.3° | 177.9° |
C32 | C42 | C36 | O2 | 4.6° | 2.3° |
C42 | C32 | C28 | C27 | 75.8° | 35.9° |
C36 | C42 | C32 | C28 | 5.7° | 2.9° |
C42 | C36 | N5 | O2 | 177.0° | 179.8° |
C42 | C36 | O2 | C37 | 170.2° | 159.7° |
C32 | C28 | C29 | C27 | 176.1° | 176.8° |
C32 | C28 | C29 | C31 | 174.7° | 173.3° |
C32 | C28 | C27 | C26 | 175.6° | 174.6° |
C32 | C28 | C27 | H23 | 4.4° | 5.4° |
C2 | C1 | C6 | O | 178.8° | 180.0° |
C2 | C1 | C6 | C7 | 175.9° | 180.0° |
C2 | C1 | O | C | 2.3° | 0.0° |
C1 | C2 | C3 | H49 | 179.7° | 180.0° |
C28 | C29 | C31 | CL | 177.4° | 179.3° |
C28 | C29 | C31 | C25 | 2.1° | 0.7° |
C29 | C28 | C27 | C26 | 0.6° | 2.2° |
C29 | C28 | C27 | H23 | 179.4° | 177.7° |
C28 | C29 | C30 | H24 | 88.7° | 94.4° |
C28 | C29 | C30 | H25 | 151.3° | 145.6° |
C28 | C29 | C30 | H26 | 31.3° | 25.6° |
C29 | C31 | CL | C25 | 179.5° | 180.0° |
C31 | C29 | C28 | C27 | 1.4° | 3.5° |
C29 | C31 | C25 | C26 | 1.8° | 3.4° |
C29 | C31 | C25 | C24 | 171.8° | 173.2° |
C31 | C29 | C30 | H24 | 88.6° | 85.7° |
C31 | C29 | C30 | H25 | 31.3° | 34.3° |
C31 | C29 | C30 | H26 | 151.3° | 154.4° |
N5 | C36 | O2 | C37 | 7.0° | 20.6° |
C36 | N5 | C35 | H36 | 179.7° | 178.9° |
CL | C31 | C25 | C26 | 177.7° | 176.6° |
CL | C31 | C25 | C24 | 8.7° | 6.9° |
C1 | C6 | C7 | N6 | 136.1° | 179.9° |
C1 | C6 | C7 | N | 48.8° | 0.3° |
C6 | C1 | O | C | 176.5° | 180.0° |
C1 | C6 | C5 | H4 | 179.2° | 180.0° |
C6 | C1 | C2 | H50 | 178.9° | 180.0° |
C7 | C6 | C1 | O | 5.3° | 0.0° |
C6 | C7 | N6 | N | 174.5° | 179.8° |
C6 | C7 | N6 | C10 | 173.2° | 180.0° |
C6 | C7 | N | C8 | 173.4° | 180.0° |
C7 | C6 | C5 | H4 | 3.4° | 0.0° |
C36 | O2 | C37 | C41 | 60.2° | 12.9° |
C36 | O2 | C37 | C38 | 176.7° | 107.3° |
C36 | O2 | C37 | H37 | 58.7° | 132.6° |
C28 | C27 | C26 | H23 | 180.0° | 179.9° |
C28 | C27 | C26 | C25 | 0.3° | 1.9° |
C28 | C27 | C26 | H18 | 179.7° | 178.2° |
C1 | O | C | H46 | 180.0° | 180.0° |
C1 | O | C | H47 | 60.0° | 59.9° |
C1 | O | C | H48 | 60.0° | 60.0° |
O | C1 | C2 | H50 | 2.4° | 0.0° |
C31 | C25 | C26 | C27 | 0.9° | 4.7° |
C31 | C25 | C26 | C24 | 173.8° | 176.6° |
C31 | C25 | C24 | N1 | 105.4° | 97.9° |
C31 | C25 | C24 | H16 | 134.3° | 142.4° |
C31 | C25 | C24 | H17 | 14.9° | 21.8° |
C31 | C25 | C26 | H18 | 179.1° | 175.4° |
N6 | C7 | N | C8 | 1.1° | 0.3° |
C7 | N6 | C10 | C11 | 178.6° | 179.8° |
C7 | N6 | C10 | C9 | 0.4° | 0.1° |
N | C7 | N6 | C10 | 1.3° | 0.2° |
C7 | N | C8 | C9 | 0.1° | 0.0° |
C7 | N | C8 | H5 | 179.9° | 179.8° |
N6 | C10 | C11 | C9 | 179.1° | 179.7° |
N6 | C10 | C11 | O1 | 150.7° | 179.7° |
N6 | C10 | C9 | C8 | 0.5° | 0.3° |
N6 | C10 | C11 | H43 | 30.4° | 60.3° |
N6 | C10 | C11 | H44 | 89.0° | 59.7° |
N6 | C10 | C9 | H45 | 179.5° | 179.7° |
O2 | C37 | C41 | C38 | 122.4° | 120.9° |
O2 | C37 | C41 | H37 | 119.6° | 119.7° |
O2 | C37 | C38 | H37 | 118.7° | 120.2° |
O2 | C37 | C38 | C39 | 58.1° | 108.7° |
O2 | C37 | C41 | O3 | 29.2° | 97.8° |
O2 | C37 | C41 | O4 | 149.5° | 82.2° |
O2 | C37 | C38 | H39 | 179.2° | 131.1° |
O2 | C37 | C38 | H40 | 63.0° | 11.3° |
N | C8 | C9 | C10 | 0.7° | 0.2° |
N | C8 | C9 | H5 | 180.0° | 179.8° |
N | C8 | C9 | H45 | 179.3° | 179.7° |
C14 | C13 | C12 | H6 | 180.0° | 179.9° |
C14 | C13 | C12 | O1 | 174.7° | 180.0° |
C13 | C14 | C15 | H42 | 180.0° | 179.9° |
C14 | C13 | C12 | C39 | 2.1° | 0.0° |
C13 | C14 | C15 | C40 | 2.1° | 0.6° |
C13 | C14 | C15 | C16 | 176.3° | 178.9° |
C13 | C12 | O1 | C11 | 42.8° | 0.0° |
C13 | C12 | O1 | C39 | 177.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.8° | 0.0° |
C13 | C12 | C39 | C40 | 3.7° | 0.5° |
C13 | C12 | C39 | C38 | 172.8° | 179.3° |
C12 | C13 | C14 | H42 | 179.2° | 179.9° |
C10 | C11 | O1 | H43 | 120.3° | 120.0° |
C10 | C11 | O1 | H44 | 120.3° | 120.0° |
C10 | C11 | O1 | C12 | 168.9° | 180.0° |
C11 | C10 | C9 | C8 | 179.5° | 180.0° |
C10 | C11 | H43 | H44 | 119.0° | 120.0° |
C11 | C10 | C9 | H45 | 0.5° | 0.1° |
C9 | C10 | C11 | O1 | 28.4° | 0.0° |
C10 | C9 | C8 | H45 | 180.0° | 179.9° |
C10 | C9 | C8 | H5 | 179.3° | 180.0° |
C9 | C10 | C11 | H43 | 148.7° | 120.0° |
C9 | C10 | C11 | H44 | 92.0° | 120.0° |
C11 | O1 | C12 | C39 | 134.2° | 180.0° |
O1 | C11 | H43 | H44 | 119.0° | 119.9° |
O1 | C12 | C39 | C40 | 173.4° | 179.4° |
O1 | C12 | C39 | C38 | 10.1° | 0.8° |
O1 | C12 | C13 | H6 | 5.2° | 0.0° |
C12 | O1 | C11 | H43 | 70.8° | 59.9° |
C12 | O1 | C11 | H44 | 48.5° | 60.0° |
C27 | C26 | C25 | H18 | 180.0° | 179.9° |
C27 | C26 | C25 | C24 | 172.9° | 171.9° |
O | C | H46 | H47 | 120.0° | 120.0° |
O | C | H46 | H48 | 120.0° | 120.0° |
O | C | H47 | H48 | 120.0° | 119.9° |
C14 | C15 | C40 | C16 | 178.3° | 179.5° |
C14 | C15 | C40 | C39 | 0.4° | 1.1° |
C14 | C15 | C16 | N1 | 160.2° | 143.1° |
C15 | C14 | C13 | H6 | 179.2° | 179.9° |
C14 | C15 | C16 | H34 | 39.7° | 22.9° |
C14 | C15 | C16 | H35 | 79.2° | 96.5° |
C14 | C15 | C40 | H41 | 179.6° | 178.9° |
C12 | C39 | C38 | C37 | 45.8° | 132.4° |
C12 | C39 | C40 | C15 | 2.5° | 1.1° |
C12 | C39 | C40 | C38 | 176.8° | 179.8° |
C39 | C12 | C13 | H6 | 177.9° | 179.9° |
C12 | C39 | C38 | H39 | 75.4° | 12.2° |
C12 | C39 | C38 | H40 | 166.9° | 107.5° |
C12 | C39 | C40 | H41 | 177.5° | 178.9° |
C26 | C25 | C24 | N1 | 68.0° | 78.7° |
C26 | C25 | C24 | H16 | 52.2° | 41.0° |
C26 | C25 | C24 | H17 | 171.7° | 161.6° |
C25 | C26 | C27 | H23 | 179.7° | 178.2° |
C25 | C24 | N1 | H16 | 120.3° | 119.8° |
C25 | C24 | N1 | H17 | 120.3° | 119.7° |
C25 | C24 | N1 | C16 | 81.6° | 115.1° |
C25 | C24 | N1 | C17 | 147.7° | 120.9° |
C25 | C24 | H16 | H17 | 119.1° | 120.6° |
C24 | C25 | C26 | H18 | 7.1° | 8.0° |
C41 | C37 | C38 | H37 | 118.1° | 119.6° |
C41 | C37 | C38 | C39 | 178.7° | 131.1° |
C37 | C41 | O3 | O4 | 178.5° | 180.0° |
C37 | C41 | O4 | H38 | 178.7° | 179.9° |
C41 | C37 | C38 | H39 | 57.6° | 10.9° |
C41 | C37 | C38 | H40 | 60.2° | 108.9° |
C37 | C38 | C39 | C40 | 130.8° | 47.4° |
C37 | C38 | C39 | H39 | 121.1° | 120.2° |
C37 | C38 | C39 | H40 | 121.1° | 120.1° |
C38 | C37 | C41 | O3 | 93.2° | 23.0° |
C38 | C37 | C41 | O4 | 88.1° | 157.0° |
C37 | C38 | H39 | H40 | 116.5° | 119.8° |
C15 | C40 | C39 | H41 | 180.0° | 180.0° |
C15 | C40 | C39 | C38 | 174.3° | 178.7° |
C40 | C15 | C16 | N1 | 21.5° | 37.4° |
C40 | C15 | C16 | H34 | 142.1° | 157.6° |
C40 | C15 | C16 | H35 | 99.0° | 82.9° |
C40 | C15 | C14 | H42 | 177.9° | 179.5° |
C16 | C15 | C40 | C39 | 177.9° | 178.4° |
C15 | C16 | N1 | C24 | 99.5° | 125.8° |
C15 | C16 | N1 | H34 | 120.5° | 120.2° |
C15 | C16 | N1 | H35 | 120.6° | 120.3° |
C15 | C16 | N1 | C17 | 130.5° | 110.2° |
C15 | C16 | H34 | H35 | 118.3° | 119.5° |
C16 | C15 | C40 | H41 | 2.1° | 1.6° |
C16 | C15 | C14 | H42 | 3.8° | 1.0° |
C40 | C39 | C38 | H39 | 108.1° | 167.6° |
C40 | C39 | C38 | H40 | 9.7° | 72.7° |
C39 | C38 | C37 | H37 | 60.6° | 11.5° |
C39 | C38 | H39 | H40 | 116.5° | 119.7° |
C38 | C39 | C40 | H41 | 5.7° | 1.3° |
O3 | C41 | C37 | H37 | 148.8° | 142.5° |
O3 | C41 | O4 | H38 | 0.0° | 0.1° |
O4 | C41 | C37 | H37 | 29.9° | 37.5° |
C24 | N1 | C16 | C17 | 130.0° | 124.1° |
C24 | N1 | C17 | C18 | 76.8° | 172.3° |
C24 | N1 | C17 | H7 | 162.3° | 52.3° |
C24 | N1 | C17 | H8 | 44.1° | 67.7° |
N1 | C24 | H16 | H17 | 119.2° | 120.5° |
C24 | N1 | C16 | H34 | 21.0° | 114.0° |
C24 | N1 | C16 | H35 | 139.9° | 5.5° |
C16 | N1 | C17 | C18 | 52.8° | 63.6° |
C16 | N1 | C17 | H7 | 68.1° | 176.5° |
C16 | N1 | C17 | H8 | 173.7° | 56.4° |
C16 | N1 | C24 | H16 | 158.1° | 4.7° |
C16 | N1 | C24 | H17 | 38.6° | 125.2° |
N1 | C16 | H34 | H35 | 118.3° | 119.5° |
N1 | C17 | C18 | H7 | 120.9° | 120.0° |
N1 | C17 | C18 | H8 | 120.9° | 120.1° |
N1 | C17 | C18 | N2 | 156.7° | 176.1° |
N1 | C17 | H7 | H8 | 117.2° | 120.0° |
C17 | N1 | C24 | H16 | 27.4° | 119.4° |
C17 | N1 | C24 | H17 | 92.1° | 1.2° |
N1 | C17 | C18 | H27 | 36.0° | 56.2° |
N1 | C17 | C18 | H28 | 82.5° | 63.8° |
C17 | N1 | C16 | H34 | 109.0° | 10.0° |
C17 | N1 | C16 | H35 | 9.9° | 129.5° |
C17 | C18 | N2 | H27 | 120.8° | 119.9° |
C17 | C18 | N2 | H28 | 120.7° | 120.1° |
C17 | C18 | N2 | C23 | 178.5° | 66.2° |
C17 | C18 | N2 | C19 | 58.3° | 170.1° |
C18 | C17 | H7 | H8 | 117.2° | 120.0° |
C17 | C18 | H27 | H28 | 117.8° | 120.1° |
C18 | N2 | C23 | C19 | 124.5° | 123.8° |
C18 | N2 | C23 | C22 | 179.0° | 176.8° |
C18 | N2 | C19 | C20 | 179.6° | 176.8° |
N2 | C18 | C17 | H7 | 82.4° | 63.9° |
N2 | C18 | C17 | H8 | 35.8° | 56.1° |
N2 | C18 | H27 | H28 | 117.7° | 120.0° |
C18 | N2 | C23 | H30 | 58.9° | 63.2° |
C18 | N2 | C23 | H31 | 60.8° | 56.9° |
C18 | N2 | C19 | H32 | 60.2° | 56.9° |
C18 | N2 | C19 | H33 | 59.4° | 63.2° |
N2 | C23 | C22 | H30 | 120.2° | 120.0° |
N2 | C23 | C22 | H31 | 120.2° | 120.0° |
N2 | C23 | C22 | N3 | 57.7° | 58.5° |
C23 | N2 | C19 | C20 | 56.6° | 59.4° |
N2 | C23 | C22 | H14 | 62.5° | 178.3° |
N2 | C23 | C22 | H15 | 177.9° | 61.6° |
C23 | N2 | C18 | H27 | 57.7° | 53.8° |
C23 | N2 | C18 | H28 | 60.8° | 173.8° |
N2 | C23 | H30 | H31 | 119.4° | 120.1° |
C23 | N2 | C19 | H32 | 63.6° | 179.3° |
C23 | N2 | C19 | H33 | 176.8° | 60.6° |
C22 | C23 | N2 | C19 | 56.5° | 59.4° |
C23 | C22 | N3 | H14 | 120.2° | 119.9° |
C23 | C22 | N3 | H15 | 120.2° | 120.1° |
C23 | C22 | N3 | C20 | 57.9° | 59.4° |
C23 | C22 | N3 | C21 | 179.8° | 176.8° |
C23 | C22 | H14 | H15 | 119.3° | 120.1° |
C22 | C23 | H30 | H31 | 119.4° | 120.1° |
N2 | C19 | C20 | H32 | 120.2° | 119.9° |
N2 | C19 | C20 | H33 | 120.2° | 120.0° |
N2 | C19 | C20 | N3 | 58.1° | 58.4° |
N2 | C19 | C20 | H9 | 178.3° | 61.5° |
N2 | C19 | C20 | H10 | 62.2° | 178.4° |
C19 | N2 | C18 | H27 | 179.1° | 70.0° |
C19 | N2 | C18 | H28 | 62.4° | 50.0° |
C19 | N2 | C23 | H30 | 176.6° | 60.6° |
C19 | N2 | C23 | H31 | 63.7° | 179.3° |
N2 | C19 | H32 | H33 | 119.5° | 120.1° |
C22 | N3 | C20 | C19 | 58.1° | 59.4° |
C22 | N3 | C20 | C21 | 122.3° | 123.8° |
C22 | N3 | C20 | H9 | 178.4° | 60.6° |
C22 | N3 | C20 | H10 | 62.1° | 179.3° |
C22 | N3 | C21 | H11 | 180.0° | 63.7° |
C22 | N3 | C21 | H12 | 60.0° | 56.2° |
C22 | N3 | C21 | H13 | 60.0° | 176.3° |
N3 | C22 | H14 | H15 | 119.3° | 120.1° |
N3 | C22 | C23 | H30 | 177.9° | 61.5° |
N3 | C22 | C23 | H31 | 62.5° | 178.4° |
C19 | C20 | N3 | H9 | 120.2° | 120.0° |
C19 | C20 | N3 | H10 | 120.2° | 120.0° |
C19 | C20 | N3 | C21 | 179.6° | 176.8° |
C19 | C20 | H9 | H10 | 119.3° | 120.1° |
C20 | C19 | H32 | H33 | 119.4° | 120.0° |
N3 | C20 | H9 | H10 | 119.3° | 120.0° |
C20 | N3 | C21 | H11 | 58.2° | 60.0° |
C20 | N3 | C21 | H12 | 61.8° | 180.0° |
C20 | N3 | C21 | H13 | 178.2° | 60.0° |
C20 | N3 | C22 | H14 | 62.3° | 179.2° |
C20 | N3 | C22 | H15 | 178.1° | 60.7° |
N3 | C20 | C19 | H32 | 62.1° | 178.4° |
N3 | C20 | C19 | H33 | 178.2° | 61.6° |
C21 | N3 | C20 | H9 | 59.3° | 63.2° |
C21 | N3 | C20 | H10 | 60.2° | 56.8° |
N3 | C21 | H11 | H12 | 120.0° | 120.0° |
N3 | C21 | H11 | H13 | 120.0° | 120.0° |
N3 | C21 | H12 | H13 | 120.0° | 120.0° |
C21 | N3 | C22 | H14 | 60.0° | 56.9° |
C21 | N3 | C22 | H15 | 59.6° | 63.1° |
H3 | C4 | C5 | H4 | 0.0° | 0.3° |
H3 | C4 | C3 | H49 | 0.2° | 0.2° |
H5 | C8 | C9 | H45 | 0.7° | 0.1° |
H6 | C13 | C14 | H42 | 0.9° | 0.1° |
H7 | C17 | C18 | H27 | 156.9° | 176.2° |
H7 | C17 | C18 | H28 | 38.3° | 56.1° |
H8 | C17 | C18 | H27 | 84.9° | 63.8° |
H8 | C17 | C18 | H28 | 156.6° | 176.1° |
H9 | C20 | C19 | H32 | 58.1° | 58.4° |
H9 | C20 | C19 | H33 | 61.5° | 178.4° |
H10 | C20 | C19 | H32 | 177.7° | 61.7° |
H10 | C20 | C19 | H33 | 58.0° | 58.4° |
H11 | C21 | H12 | H13 | 120.0° | 120.0° |
H14 | C22 | C23 | H30 | 57.7° | 58.4° |
H14 | C22 | C23 | H31 | 177.3° | 61.7° |
H15 | C22 | C23 | H30 | 61.9° | 178.4° |
H15 | C22 | C23 | H31 | 57.7° | 58.4° |
H18 | C26 | C27 | H23 | 0.3° | 1.8° |
H19 | C45 | C44 | H20 | 0.4° | 0.0° |
H21 | C47 | C48 | H22 | 1.0° | 0.1° |
H24 | C30 | H25 | H26 | 120.0° | 120.0° |
H37 | C37 | C38 | H39 | 60.5° | 108.7° |
H37 | C37 | C38 | H40 | 178.3° | 131.5° |
H46 | C | H47 | H48 | 120.0° | 120.0° |
H49 | C3 | C2 | H50 | 0.3° | 0.1° |