PRD_000892
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | doub | 1.21Å | 1.23Å | |
C1 | O2 | sing | 1.35Å | 1.40Å | |
O2 | C2 | sing | 1.45Å | 1.43Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | C4 | sing | 1.53Å | 1.49Å | |
C2 | C5 | sing | 1.53Å | 1.52Å | |
C3 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C5 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
N1 | C6 | sing | 1.46Å | 1.45Å | |
N1 | H10 | sing | 0.97Å | 1.00Å | |
C6 | C7 | sing | 1.51Å | 1.54Å | |
C6 | C8 | sing | 1.53Å | 1.54Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C7 | O3 | doub | 1.21Å | 1.22Å | |
C8 | C9 | sing | 1.53Å | 1.52Å | |
C8 | C10 | sing | 1.53Å | 1.54Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.09Å | 1.10Å | |
C10 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C11 | N3 | sing | 1.47Å | 1.45Å | |
N2 | C14 | sing | 1.35Å | 1.42Å | |
O4 | C14 | doub | 1.21Å | 1.21Å | |
O5 | C15 | doub | 1.21Å | 1.23Å | |
C12 | C13 | sing | 1.53Å | 1.49Å | |
C12 | C14 | sing | 1.51Å | 1.48Å | |
C13 | C16 | sing | 1.53Å | 1.52Å | |
C15 | C16 | sing | 1.51Å | 1.54Å | |
C16 | N3 | sing | 1.46Å | 1.46Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
C11 | H21 | sing | 1.09Å | 1.10Å | |
N2 | H22 | sing | 0.97Å | 1.00Å | |
N2 | H23 | sing | 0.97Å | 1.00Å | |
C12 | H24 | sing | 1.09Å | 1.10Å | |
C12 | H25 | sing | 1.09Å | 1.10Å | |
C13 | H26 | sing | 1.09Å | 1.10Å | |
C13 | H27 | sing | 1.09Å | 1.10Å | |
C16 | H28 | sing | 1.09Å | 1.10Å | |
N4 | C17 | sing | 1.46Å | 1.48Å | |
N4 | H29 | sing | 0.97Å | 1.00Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C17 | C25 | sing | 1.53Å | 1.53Å | |
C17 | H30 | sing | 1.09Å | 1.10Å | |
C18 | C19 | sing | 1.51Å | 1.56Å | |
C18 | H31 | sing | 1.09Å | 1.10Å | |
C18 | H32 | sing | 1.09Å | 1.10Å | |
C19 | C20 | doub | 1.38Å | 1.50Å | Aromatic |
C19 | C21 | sing | 1.38Å | 1.51Å | Aromatic |
C20 | C22 | sing | 1.38Å | 1.51Å | Aromatic |
C20 | H33 | sing | 1.08Å | 1.08Å | |
C21 | C23 | doub | 1.38Å | 1.51Å | Aromatic |
C21 | H34 | sing | 1.08Å | 1.08Å | |
C22 | C24 | doub | 1.38Å | 1.50Å | Aromatic |
C22 | H35 | sing | 1.08Å | 1.08Å | |
C23 | C24 | sing | 1.38Å | 1.50Å | Aromatic |
C23 | H36 | sing | 1.08Å | 1.08Å | |
C24 | H37 | sing | 1.08Å | 1.08Å | |
C25 | O6 | sing | 1.43Å | 1.38Å | |
C25 | C26 | sing | 1.53Å | 1.55Å | |
C25 | H38 | sing | 1.09Å | 1.10Å | |
O6 | H39 | sing | 0.97Å | 0.95Å | |
C26 | C27 | sing | 1.51Å | 1.54Å | |
C26 | H40 | sing | 1.09Å | 1.10Å | |
C26 | H41 | sing | 1.09Å | 1.10Å | |
C27 | O7 | doub | 1.21Å | 1.22Å | |
N5 | C28 | sing | 1.46Å | 1.48Å | |
N5 | H42 | sing | 0.97Å | 1.00Å | |
C28 | C29 | sing | 1.51Å | 1.54Å | |
C28 | C30 | sing | 1.53Å | 1.52Å | |
C28 | H43 | sing | 1.09Å | 1.10Å | |
C29 | O8 | doub | 1.21Å | 1.22Å | |
C30 | C31 | sing | 1.53Å | 1.54Å | |
C30 | H44 | sing | 1.09Å | 1.10Å | |
C30 | H45 | sing | 1.09Å | 1.10Å | |
C31 | C32 | sing | 1.53Å | 1.51Å | |
C31 | C33 | sing | 1.53Å | 1.54Å | |
C31 | H46 | sing | 1.09Å | 1.10Å | |
C32 | H47 | sing | 1.09Å | 1.10Å | |
C32 | H48 | sing | 1.09Å | 1.10Å | |
C32 | H49 | sing | 1.09Å | 1.10Å | |
C33 | H50 | sing | 1.09Å | 1.10Å | |
C33 | H51 | sing | 1.09Å | 1.10Å | |
C33 | H52 | sing | 1.09Å | 1.10Å | |
N6 | C34 | sing | 1.46Å | 1.47Å | |
N6 | H53 | sing | 0.97Å | 1.00Å | |
C34 | C35 | sing | 1.51Å | 1.52Å | |
C34 | C36 | sing | 1.53Å | 1.49Å | |
C34 | H54 | sing | 1.09Å | 1.10Å | |
C35 | O9 | doub | 1.21Å | 1.23Å | |
C36 | H55 | sing | 1.09Å | 1.10Å | |
C36 | H56 | sing | 1.09Å | 1.10Å | |
C36 | H57 | sing | 1.09Å | 1.10Å | |
N7 | C37 | sing | 1.46Å | 1.48Å | |
N7 | C46 | sing | 1.47Å | 1.45Å | |
C37 | C38 | sing | 1.51Å | 1.56Å | |
C37 | C39 | sing | 1.53Å | 1.52Å | |
C37 | H58 | sing | 1.09Å | 1.10Å | |
C38 | O10 | doub | 1.21Å | 1.24Å | |
C39 | C40 | sing | 1.51Å | 1.54Å | |
C39 | H59 | sing | 1.09Å | 1.10Å | |
C39 | H60 | sing | 1.09Å | 1.10Å | |
C40 | C41 | doub | 1.38Å | 1.52Å | Aromatic |
C40 | C42 | sing | 1.38Å | 1.51Å | Aromatic |
C41 | C43 | sing | 1.38Å | 1.51Å | Aromatic |
C41 | H61 | sing | 1.08Å | 1.08Å | |
C42 | C44 | doub | 1.38Å | 1.51Å | Aromatic |
C42 | H62 | sing | 1.08Å | 1.08Å | |
C43 | C45 | doub | 1.38Å | 1.50Å | Aromatic |
C43 | H63 | sing | 1.08Å | 1.08Å | |
C44 | C45 | sing | 1.38Å | 1.51Å | Aromatic |
C44 | H64 | sing | 1.08Å | 1.08Å | |
C45 | H65 | sing | 1.08Å | 1.08Å | |
C46 | H66 | sing | 1.09Å | 1.10Å | |
C46 | H67 | sing | 1.09Å | 1.10Å | |
C46 | H68 | sing | 1.09Å | 1.10Å | |
C47 | O12 | sing | 1.45Å | 1.41Å | |
O11 | C51 | doub | 1.21Å | 1.24Å | |
C48 | C49 | sing | 1.55Å | 1.49Å | |
C48 | C50 | sing | 1.55Å | 1.51Å | |
C49 | C52 | sing | 1.54Å | 1.49Å | |
C50 | N8 | sing | 1.47Å | 1.45Å | |
O12 | C51 | sing | 1.34Å | 1.39Å | |
C51 | C52 | sing | 1.51Å | 1.51Å | |
C52 | N8 | sing | 1.47Å | 1.46Å | |
C47 | H69 | sing | 1.09Å | 1.10Å | |
C47 | H70 | sing | 1.09Å | 1.10Å | |
C47 | H71 | sing | 1.09Å | 1.10Å | |
C48 | H72 | sing | 1.09Å | 1.10Å | |
C48 | H73 | sing | 1.09Å | 1.10Å | |
C49 | H74 | sing | 1.09Å | 1.10Å | |
C49 | H75 | sing | 1.09Å | 1.10Å | |
C50 | H76 | sing | 1.09Å | 1.10Å | |
C50 | H77 | sing | 1.09Å | 1.10Å | |
C52 | H78 | sing | 1.09Å | 1.10Å | |
C1 | N1 | sing | 1.35Å | 1.48Å | |
C7 | N3 | sing | 1.35Å | 1.47Å | |
C15 | N4 | sing | 1.35Å | 1.48Å | |
C27 | N5 | sing | 1.35Å | 1.47Å | |
C29 | N6 | sing | 1.35Å | 1.46Å | |
C35 | N7 | sing | 1.35Å | 1.48Å | |
C38 | N8 | sing | 1.35Å | 1.50Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 118.6° | 120.0° |
O1 | C1 | N1 | 116.6° | 120.0° |
C1 | O2 | C2 | 120.8° | 117.0° |
O2 | C1 | N1 | 120.4° | 120.0° |
O2 | C2 | C3 | 109.5° | 109.5° |
O2 | C2 | C4 | 111.2° | 109.5° |
O2 | C2 | C5 | 109.8° | 109.5° |
C3 | C2 | C4 | 108.5° | 109.5° |
C3 | C2 | C5 | 110.2° | 109.5° |
C2 | C3 | H1 | 109.5° | 109.5° |
C2 | C3 | H2 | 109.5° | 109.4° |
C2 | C3 | H3 | 109.5° | 109.5° |
C4 | C2 | C5 | 107.6° | 109.4° |
C2 | C4 | H4 | 109.5° | 109.5° |
C2 | C4 | H5 | 109.5° | 109.5° |
C2 | C4 | H6 | 109.5° | 109.4° |
C2 | C5 | H7 | 109.5° | 109.5° |
C2 | C5 | H8 | 109.5° | 109.5° |
C2 | C5 | H9 | 109.4° | 109.5° |
H1 | C3 | H2 | 109.5° | 109.5° |
H1 | C3 | H3 | 109.5° | 109.5° |
H2 | C3 | H3 | 109.4° | 109.4° |
H4 | C4 | H5 | 109.5° | 109.5° |
H4 | C4 | H6 | 109.5° | 109.5° |
H5 | C4 | H6 | 109.5° | 109.5° |
H7 | C5 | H8 | 109.5° | 109.5° |
H7 | C5 | H9 | 109.5° | 109.5° |
H8 | C5 | H9 | 109.5° | 109.5° |
C6 | N1 | H10 | 122.2° | 120.0° |
N1 | C6 | C7 | 111.2° | 109.4° |
N1 | C6 | C8 | 113.4° | 109.5° |
N1 | C6 | H11 | 109.4° | 109.5° |
C6 | N1 | C1 | 115.6° | 119.9° |
H10 | N1 | C1 | 122.2° | 120.0° |
C7 | C6 | C8 | 106.2° | 109.4° |
C7 | C6 | H11 | 108.2° | 109.5° |
C6 | C7 | O3 | 118.6° | 120.1° |
C6 | C7 | N3 | 120.4° | 120.0° |
C8 | C6 | H11 | 108.3° | 109.5° |
C6 | C8 | C9 | 110.4° | 109.5° |
C6 | C8 | C10 | 109.4° | 109.4° |
C6 | C8 | H12 | 109.2° | 109.5° |
O3 | C7 | N3 | 120.9° | 119.9° |
C9 | C8 | C10 | 109.1° | 109.5° |
C9 | C8 | H12 | 109.5° | 109.5° |
C8 | C9 | H13 | 109.5° | 109.5° |
C8 | C9 | H14 | 109.4° | 109.5° |
C8 | C9 | H15 | 109.4° | 109.5° |
C10 | C8 | H12 | 109.2° | 109.4° |
C8 | C10 | H16 | 109.5° | 109.5° |
C8 | C10 | H17 | 109.5° | 109.5° |
C8 | C10 | H18 | 109.5° | 109.4° |
H13 | C9 | H14 | 109.5° | 109.4° |
H13 | C9 | H15 | 109.5° | 109.4° |
H14 | C9 | H15 | 109.5° | 109.5° |
H16 | C10 | H17 | 109.5° | 109.5° |
H16 | C10 | H18 | 109.5° | 109.5° |
H17 | C10 | H18 | 109.5° | 109.5° |
C11 | N3 | C16 | 116.8° | 120.0° |
N3 | C11 | H19 | 109.5° | 109.5° |
N3 | C11 | H20 | 109.5° | 109.5° |
N3 | C11 | H21 | 109.4° | 109.4° |
C11 | N3 | C7 | 122.8° | 120.0° |
N2 | C14 | O4 | 120.9° | 120.0° |
N2 | C14 | C12 | 120.1° | 120.0° |
C14 | N2 | H22 | 120.0° | 120.0° |
C14 | N2 | H23 | 120.0° | 120.0° |
O4 | C14 | C12 | 118.9° | 120.0° |
O5 | C15 | C16 | 122.4° | 120.0° |
O5 | C15 | N4 | 121.8° | 120.0° |
C13 | C12 | C14 | 105.0° | 109.5° |
C12 | C13 | C16 | 109.1° | 109.5° |
C13 | C12 | H24 | 110.5° | 109.5° |
C13 | C12 | H25 | 110.6° | 109.4° |
C12 | C13 | H26 | 109.6° | 109.5° |
C12 | C13 | H27 | 109.5° | 109.5° |
C14 | C12 | H24 | 110.6° | 109.5° |
C14 | C12 | H25 | 110.6° | 109.4° |
C13 | C16 | C15 | 110.4° | 109.5° |
C13 | C16 | N3 | 110.4° | 109.5° |
C16 | C13 | H26 | 109.6° | 109.5° |
C16 | C13 | H27 | 109.5° | 109.5° |
C13 | C16 | H28 | 108.4° | 109.5° |
C15 | C16 | N3 | 110.2° | 109.4° |
C15 | C16 | H28 | 108.2° | 109.5° |
C16 | C15 | N4 | 115.9° | 120.0° |
N3 | C16 | H28 | 109.2° | 109.5° |
C16 | N3 | C7 | 120.4° | 120.0° |
H19 | C11 | H20 | 109.5° | 109.5° |
H19 | C11 | H21 | 109.5° | 109.5° |
H20 | C11 | H21 | 109.5° | 109.4° |
H22 | N2 | H23 | 120.0° | 120.0° |
H24 | C12 | H25 | 109.5° | 109.5° |
H26 | C13 | H27 | 109.5° | 109.4° |
C17 | N4 | H29 | 119.3° | 120.1° |
N4 | C17 | C18 | 110.8° | 109.5° |
N4 | C17 | C25 | 106.6° | 109.5° |
N4 | C17 | H30 | 109.6° | 109.5° |
C17 | N4 | C15 | 121.4° | 120.0° |
H29 | N4 | C15 | 119.3° | 120.0° |
C18 | C17 | C25 | 111.9° | 109.5° |
C18 | C17 | H30 | 109.0° | 109.4° |
C17 | C18 | C19 | 109.3° | 109.5° |
C17 | C18 | H31 | 109.5° | 109.5° |
C17 | C18 | H32 | 109.5° | 109.5° |
C25 | C17 | H30 | 108.9° | 109.4° |
C17 | C25 | O6 | 117.7° | 109.4° |
C17 | C25 | C26 | 117.9° | 109.5° |
C17 | C25 | H38 | 97.8° | 109.5° |
C19 | C18 | H31 | 109.5° | 109.4° |
C19 | C18 | H32 | 109.5° | 109.5° |
C18 | C19 | C20 | 121.1° | 120.0° |
C18 | C19 | C21 | 119.8° | 120.0° |
H31 | C18 | H32 | 109.5° | 109.4° |
C20 | C19 | C21 | 119.1° | 120.0° |
C19 | C20 | C22 | 121.1° | 120.0° |
C19 | C20 | H33 | 119.5° | 120.0° |
C19 | C21 | C23 | 119.9° | 120.0° |
C19 | C21 | H34 | 120.1° | 120.0° |
C22 | C20 | H33 | 119.5° | 120.0° |
C20 | C22 | C24 | 119.8° | 120.0° |
C20 | C22 | H35 | 120.1° | 120.0° |
C23 | C21 | H34 | 120.1° | 120.0° |
C21 | C23 | C24 | 120.6° | 120.0° |
C21 | C23 | H36 | 119.7° | 120.0° |
C24 | C22 | H35 | 120.1° | 120.0° |
C22 | C24 | C23 | 119.6° | 120.0° |
C22 | C24 | H37 | 120.2° | 120.0° |
C24 | C23 | H36 | 119.7° | 120.0° |
C23 | C24 | H37 | 120.2° | 120.0° |
O6 | C25 | C26 | 118.5° | 109.5° |
O6 | C25 | H38 | 98.7° | 109.4° |
C25 | O6 | H39 | 109.5° | 114.0° |
C26 | C25 | H38 | 97.7° | 109.5° |
C25 | C26 | C27 | 107.9° | 109.5° |
C25 | C26 | H40 | 109.8° | 109.5° |
C25 | C26 | H41 | 109.9° | 109.4° |
C27 | C26 | H40 | 109.9° | 109.5° |
C27 | C26 | H41 | 109.9° | 109.5° |
C26 | C27 | O7 | 121.6° | 120.0° |
C26 | C27 | N5 | 118.7° | 120.0° |
H40 | C26 | H41 | 109.5° | 109.5° |
O7 | C27 | N5 | 119.7° | 120.0° |
C28 | N5 | H42 | 119.6° | 120.0° |
N5 | C28 | C29 | 110.7° | 109.5° |
N5 | C28 | C30 | 108.8° | 109.5° |
N5 | C28 | H43 | 108.7° | 109.5° |
C28 | N5 | C27 | 120.7° | 120.0° |
H42 | N5 | C27 | 119.6° | 120.0° |
C29 | C28 | C30 | 112.6° | 109.5° |
C29 | C28 | H43 | 107.9° | 109.5° |
C28 | C29 | O8 | 119.4° | 120.0° |
C28 | C29 | N6 | 120.3° | 120.0° |
C30 | C28 | H43 | 108.2° | 109.5° |
C28 | C30 | C31 | 111.2° | 109.5° |
C28 | C30 | H44 | 109.0° | 109.5° |
C28 | C30 | H45 | 109.0° | 109.5° |
O8 | C29 | N6 | 120.3° | 120.0° |
C31 | C30 | H44 | 109.0° | 109.4° |
C31 | C30 | H45 | 109.0° | 109.5° |
C30 | C31 | C32 | 108.7° | 109.5° |
C30 | C31 | C33 | 106.7° | 109.5° |
C30 | C31 | H46 | 110.8° | 109.5° |
H44 | C30 | H45 | 109.5° | 109.5° |
C32 | C31 | C33 | 108.5° | 109.5° |
C32 | C31 | H46 | 111.2° | 109.5° |
C31 | C32 | H47 | 109.5° | 109.5° |
C31 | C32 | H48 | 109.5° | 109.5° |
C31 | C32 | H49 | 109.5° | 109.5° |
C33 | C31 | H46 | 110.8° | 109.5° |
C31 | C33 | H50 | 109.5° | 109.5° |
C31 | C33 | H51 | 109.5° | 109.5° |
C31 | C33 | H52 | 109.5° | 109.5° |
H47 | C32 | H48 | 109.4° | 109.4° |
H47 | C32 | H49 | 109.5° | 109.5° |
H48 | C32 | H49 | 109.5° | 109.5° |
H50 | C33 | H51 | 109.5° | 109.5° |
H50 | C33 | H52 | 109.5° | 109.4° |
H51 | C33 | H52 | 109.4° | 109.5° |
C34 | N6 | H53 | 119.7° | 120.0° |
N6 | C34 | C35 | 104.5° | 109.5° |
N6 | C34 | C36 | 113.1° | 109.5° |
N6 | C34 | H54 | 110.7° | 109.5° |
C34 | N6 | C29 | 120.5° | 120.0° |
H53 | N6 | C29 | 119.8° | 120.0° |
C35 | C34 | C36 | 107.9° | 109.5° |
C35 | C34 | H54 | 110.0° | 109.5° |
C34 | C35 | O9 | 118.5° | 120.0° |
C34 | C35 | N7 | 123.4° | 120.0° |
C36 | C34 | H54 | 110.4° | 109.5° |
C34 | C36 | H55 | 109.5° | 109.5° |
C34 | C36 | H56 | 109.5° | 109.4° |
C34 | C36 | H57 | 109.4° | 109.4° |
O9 | C35 | N7 | 118.2° | 120.0° |
H55 | C36 | H56 | 109.5° | 109.5° |
H55 | C36 | H57 | 109.5° | 109.5° |
H56 | C36 | H57 | 109.4° | 109.5° |
C37 | N7 | C46 | 121.4° | 120.0° |
N7 | C37 | C38 | 111.7° | 109.5° |
N7 | C37 | C39 | 110.7° | 109.5° |
N7 | C37 | H58 | 105.4° | 109.5° |
C37 | N7 | C35 | 116.9° | 120.0° |
N7 | C46 | H66 | 109.5° | 109.5° |
N7 | C46 | H67 | 109.5° | 109.5° |
N7 | C46 | H68 | 109.4° | 109.5° |
C46 | N7 | C35 | 121.7° | 120.0° |
C38 | C37 | C39 | 118.1° | 109.5° |
C38 | C37 | H58 | 104.6° | 109.4° |
C37 | C38 | O10 | 122.0° | 120.0° |
C37 | C38 | N8 | 117.2° | 120.0° |
C39 | C37 | H58 | 105.0° | 109.5° |
C37 | C39 | C40 | 106.7° | 109.5° |
C37 | C39 | H59 | 110.1° | 109.5° |
C37 | C39 | H60 | 110.1° | 109.5° |
O10 | C38 | N8 | 120.8° | 120.0° |
C40 | C39 | H59 | 110.2° | 109.5° |
C40 | C39 | H60 | 110.2° | 109.4° |
C39 | C40 | C41 | 120.7° | 120.0° |
C39 | C40 | C42 | 121.0° | 120.0° |
H59 | C39 | H60 | 109.5° | 109.5° |
C41 | C40 | C42 | 118.4° | 120.0° |
C40 | C41 | C43 | 121.1° | 120.0° |
C40 | C41 | H61 | 119.5° | 120.0° |
C40 | C42 | C44 | 120.9° | 120.0° |
C40 | C42 | H62 | 119.6° | 120.0° |
C43 | C41 | H61 | 119.5° | 120.0° |
C41 | C43 | C45 | 119.8° | 120.0° |
C41 | C43 | H63 | 120.1° | 120.0° |
C44 | C42 | H62 | 119.5° | 120.0° |
C42 | C44 | C45 | 120.1° | 120.0° |
C42 | C44 | H64 | 120.0° | 120.0° |
C45 | C43 | H63 | 120.1° | 120.0° |
C43 | C45 | C44 | 119.9° | 120.0° |
C43 | C45 | H65 | 120.1° | 120.0° |
C45 | C44 | H64 | 120.0° | 120.0° |
C44 | C45 | H65 | 120.1° | 120.0° |
H66 | C46 | H67 | 109.5° | 109.5° |
H66 | C46 | H68 | 109.5° | 109.5° |
H67 | C46 | H68 | 109.5° | 109.5° |
C47 | O12 | C51 | 119.0° | 117.0° |
O12 | C47 | H69 | 109.5° | 109.5° |
O12 | C47 | H70 | 109.5° | 109.5° |
O12 | C47 | H71 | 109.5° | 109.5° |
O11 | C51 | O12 | 117.1° | 120.0° |
O11 | C51 | C52 | 116.3° | 120.0° |
C49 | C48 | C50 | 104.1° | 101.6° |
C48 | C49 | C52 | 106.7° | 102.9° |
C49 | C48 | H72 | 110.8° | 111.1° |
C49 | C48 | H73 | 110.8° | 111.0° |
C48 | C49 | H74 | 110.2° | 110.7° |
C48 | C49 | H75 | 110.2° | 110.7° |
C48 | C50 | N8 | 106.4° | 104.8° |
C50 | C48 | H72 | 110.8° | 111.0° |
C50 | C48 | H73 | 110.8° | 111.0° |
C48 | C50 | H76 | 110.2° | 110.4° |
C48 | C50 | H77 | 110.2° | 110.4° |
C49 | C52 | C51 | 104.4° | 109.9° |
C49 | C52 | N8 | 107.6° | 107.3° |
C52 | C49 | H74 | 110.1° | 110.7° |
C52 | C49 | H75 | 110.2° | 110.7° |
C49 | C52 | H78 | 108.5° | 109.9° |
C50 | N8 | C52 | 108.1° | 108.7° |
N8 | C50 | H76 | 110.2° | 110.3° |
N8 | C50 | H77 | 110.2° | 110.4° |
C50 | N8 | C38 | 121.2° | 125.6° |
O12 | C51 | C52 | 117.1° | 120.0° |
C51 | C52 | N8 | 118.8° | 109.8° |
C51 | C52 | H78 | 108.2° | 109.9° |
N8 | C52 | H78 | 108.9° | 110.0° |
C52 | N8 | C38 | 130.8° | 125.7° |
H69 | C47 | H70 | 109.5° | 109.5° |
H69 | C47 | H71 | 109.5° | 109.4° |
H70 | C47 | H71 | 109.5° | 109.4° |
H72 | C48 | H73 | 109.4° | 110.9° |
H74 | C49 | H75 | 109.5° | 110.8° |
H76 | C50 | H77 | 109.5° | 110.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | N1 | 156.0° | 179.7° |
O1 | C1 | O2 | C2 | 15.2° | 0.0° |
O1 | C1 | N1 | C6 | 151.5° | 0.0° |
O1 | C1 | N1 | H10 | 28.5° | 180.0° |
C1 | O2 | C2 | C3 | 68.7° | 60.0° |
C1 | O2 | C2 | C4 | 171.5° | 180.0° |
C1 | O2 | C2 | C5 | 52.5° | 60.0° |
O2 | C1 | N1 | C6 | 52.0° | 179.7° |
O2 | C1 | N1 | H10 | 128.0° | 0.3° |
O2 | C2 | C3 | C4 | 121.5° | 120.0° |
O2 | C2 | C3 | C5 | 120.9° | 120.0° |
O2 | C2 | C4 | C5 | 120.3° | 120.0° |
O2 | C2 | C3 | H1 | 180.0° | 60.0° |
O2 | C2 | C3 | H2 | 60.0° | 180.0° |
O2 | C2 | C3 | H3 | 60.0° | 60.1° |
O2 | C2 | C4 | H4 | 180.0° | 60.0° |
O2 | C2 | C4 | H5 | 60.0° | 180.0° |
O2 | C2 | C4 | H6 | 60.0° | 60.0° |
O2 | C2 | C5 | H7 | 180.0° | 60.0° |
O2 | C2 | C5 | H8 | 60.0° | 180.0° |
O2 | C2 | C5 | H9 | 60.0° | 60.0° |
C2 | O2 | C1 | N1 | 140.8° | 179.7° |
C3 | C2 | C4 | C5 | 119.2° | 120.0° |
C2 | C3 | H1 | H2 | 120.0° | 120.0° |
C2 | C3 | H1 | H3 | 120.0° | 120.0° |
C2 | C3 | H2 | H3 | 120.0° | 119.9° |
C3 | C2 | C4 | H4 | 59.5° | 180.0° |
C3 | C2 | C4 | H5 | 60.5° | 60.0° |
C3 | C2 | C4 | H6 | 179.5° | 60.0° |
C3 | C2 | C5 | H7 | 59.2° | 60.0° |
C3 | C2 | C5 | H8 | 179.2° | 60.0° |
C3 | C2 | C5 | H9 | 60.8° | 180.0° |
C4 | C2 | C3 | H1 | 58.5° | 60.0° |
C4 | C2 | C3 | H2 | 178.5° | 60.0° |
C4 | C2 | C3 | H3 | 61.5° | 179.9° |
C2 | C4 | H4 | H5 | 120.0° | 120.1° |
C2 | C4 | H4 | H6 | 120.0° | 119.9° |
C2 | C4 | H5 | H6 | 120.0° | 120.0° |
C4 | C2 | C5 | H7 | 58.9° | 180.0° |
C4 | C2 | C5 | H8 | 61.1° | 60.0° |
C4 | C2 | C5 | H9 | 178.9° | 60.0° |
C5 | C2 | C3 | H1 | 59.0° | 180.0° |
C5 | C2 | C3 | H2 | 61.0° | 60.0° |
C5 | C2 | C3 | H3 | 179.1° | 60.0° |
C5 | C2 | C4 | H4 | 59.7° | 60.0° |
C5 | C2 | C4 | H5 | 179.7° | 60.0° |
C5 | C2 | C4 | H6 | 60.3° | 180.0° |
C2 | C5 | H7 | H8 | 120.0° | 120.0° |
C2 | C5 | H7 | H9 | 120.0° | 120.0° |
C2 | C5 | H8 | H9 | 119.9° | 120.0° |
H1 | C3 | H2 | H3 | 120.0° | 120.0° |
H4 | C4 | H5 | H6 | 120.0° | 120.0° |
H7 | C5 | H8 | H9 | 120.0° | 120.0° |
C6 | N1 | H10 | C1 | 180.0° | 180.0° |
N1 | C6 | C7 | C8 | 123.7° | 120.0° |
N1 | C6 | C7 | H11 | 120.2° | 120.0° |
N1 | C6 | C8 | H11 | 121.6° | 120.1° |
N1 | C6 | C7 | O3 | 22.8° | 37.0° |
N1 | C6 | C8 | C9 | 75.8° | 175.6° |
N1 | C6 | C8 | C10 | 44.3° | 55.6° |
N1 | C6 | C8 | H12 | 163.7° | 64.3° |
N1 | C6 | C7 | N3 | 158.7° | 143.0° |
H10 | N1 | C6 | C7 | 99.8° | 25.0° |
H10 | N1 | C6 | C8 | 19.8° | 95.0° |
H10 | N1 | C6 | H11 | 140.7° | 145.0° |
C7 | C6 | C8 | H11 | 116.0° | 120.0° |
C6 | C7 | O3 | N3 | 178.5° | 180.0° |
C7 | C6 | C8 | C9 | 161.9° | 64.5° |
C7 | C6 | C8 | C10 | 78.1° | 175.5° |
C7 | C6 | C8 | H12 | 41.4° | 55.6° |
C6 | C7 | N3 | C11 | 1.4° | 4.8° |
C6 | C7 | N3 | C16 | 179.3° | 175.1° |
C7 | C6 | N1 | C1 | 80.2° | 155.0° |
C8 | C6 | C7 | O3 | 100.9° | 83.0° |
C6 | C8 | C9 | C10 | 120.2° | 120.0° |
C6 | C8 | C9 | H12 | 120.3° | 120.1° |
C6 | C8 | C10 | H12 | 119.5° | 120.0° |
C6 | C8 | C9 | H13 | 180.0° | 55.8° |
C6 | C8 | C9 | H14 | 60.0° | 175.8° |
C6 | C8 | C9 | H15 | 60.0° | 64.1° |
C6 | C8 | C10 | H16 | 180.0° | 59.9° |
C6 | C8 | C10 | H17 | 60.0° | 180.0° |
C6 | C8 | C10 | H18 | 60.0° | 60.0° |
C8 | C6 | N1 | C1 | 160.2° | 85.0° |
C8 | C6 | C7 | N3 | 77.6° | 97.0° |
H11 | C6 | C7 | O3 | 143.0° | 157.1° |
H11 | C6 | C8 | C9 | 45.8° | 55.5° |
H11 | C6 | C8 | C10 | 165.9° | 64.5° |
H11 | C6 | C8 | H12 | 74.6° | 175.6° |
H11 | C6 | N1 | C1 | 39.3° | 35.0° |
H11 | C6 | C7 | N3 | 38.5° | 23.0° |
O3 | C7 | N3 | C11 | 179.9° | 175.2° |
O3 | C7 | N3 | C16 | 0.8° | 4.9° |
C9 | C8 | C10 | H12 | 119.7° | 120.0° |
C8 | C9 | H13 | H14 | 120.0° | 120.1° |
C8 | C9 | H13 | H15 | 120.0° | 120.0° |
C8 | C9 | H14 | H15 | 120.0° | 120.0° |
C9 | C8 | C10 | H16 | 59.2° | 180.0° |
C9 | C8 | C10 | H17 | 60.8° | 60.0° |
C9 | C8 | C10 | H18 | 179.2° | 60.0° |
C10 | C8 | C9 | H13 | 59.7° | 64.2° |
C10 | C8 | C9 | H14 | 179.7° | 55.8° |
C10 | C8 | C9 | H15 | 60.2° | 175.9° |
C8 | C10 | H16 | H17 | 120.0° | 120.0° |
C8 | C10 | H16 | H18 | 120.0° | 119.9° |
C8 | C10 | H17 | H18 | 120.0° | 119.9° |
H12 | C8 | C9 | H13 | 59.7° | 175.9° |
H12 | C8 | C9 | H14 | 60.3° | 64.1° |
H12 | C8 | C9 | H15 | 179.7° | 55.9° |
H12 | C8 | C10 | H16 | 60.5° | 60.0° |
H12 | C8 | C10 | H17 | 179.5° | 60.0° |
H12 | C8 | C10 | H18 | 59.5° | NaN° |
H13 | C9 | H14 | H15 | 120.0° | 119.9° |
H16 | C10 | H17 | H18 | 120.0° | 120.0° |
C11 | N3 | C16 | C13 | 80.7° | 60.0° |
C11 | N3 | C16 | C15 | 41.5° | 60.0° |
C11 | N3 | C16 | C7 | 179.3° | 179.9° |
N3 | C11 | H19 | H20 | 120.0° | 120.0° |
N3 | C11 | H19 | H21 | 120.0° | 120.0° |
N3 | C11 | H20 | H21 | 120.0° | 119.9° |
C11 | N3 | C16 | H28 | 160.2° | 180.0° |
N2 | C14 | O4 | C12 | 178.4° | 180.0° |
N2 | C14 | C12 | C13 | 80.8° | 180.0° |
C14 | N2 | H22 | H23 | 179.9° | 180.0° |
N2 | C14 | C12 | H24 | 159.9° | 60.0° |
N2 | C14 | C12 | H25 | 38.4° | 60.0° |
O4 | C14 | C12 | C13 | 97.6° | 0.1° |
O4 | C14 | N2 | H22 | 0.0° | 0.0° |
O4 | C14 | N2 | H23 | 180.0° | 180.0° |
O4 | C14 | C12 | H24 | 21.7° | 120.0° |
O4 | C14 | C12 | H25 | 143.1° | 120.0° |
O5 | C15 | C16 | C13 | 13.6° | 120.0° |
O5 | C15 | C16 | N4 | 179.1° | 180.0° |
O5 | C15 | C16 | N3 | 108.7° | 0.0° |
O5 | C15 | C16 | H28 | 132.0° | 120.0° |
O5 | C15 | N4 | C17 | 1.4° | 0.0° |
O5 | C15 | N4 | H29 | 178.6° | 180.0° |
C13 | C12 | C14 | H24 | 119.3° | 120.0° |
C13 | C12 | C14 | H25 | 119.3° | 119.9° |
C12 | C13 | C16 | H26 | 120.0° | 120.0° |
C12 | C13 | C16 | H27 | 119.9° | 120.0° |
C12 | C13 | C16 | C15 | 159.5° | 175.0° |
C12 | C13 | C16 | N3 | 78.4° | 65.0° |
C13 | C12 | H24 | H25 | 122.0° | 120.0° |
C12 | C13 | H26 | H27 | 120.1° | 120.0° |
C12 | C13 | C16 | H28 | 41.2° | 55.0° |
C14 | C12 | C13 | C16 | 179.9° | 180.0° |
C12 | C14 | N2 | H22 | 178.3° | 180.0° |
C12 | C14 | N2 | H23 | 1.6° | 0.0° |
C14 | C12 | H24 | H25 | 122.1° | 120.0° |
C14 | C12 | C13 | H26 | 60.0° | 60.0° |
C14 | C12 | C13 | H27 | 60.1° | 60.0° |
C13 | C16 | C15 | N3 | 122.2° | 120.0° |
C13 | C16 | C15 | H28 | 118.5° | 120.0° |
C13 | C16 | N3 | H28 | 119.1° | 120.0° |
C16 | C13 | C12 | H24 | 60.6° | 60.0° |
C16 | C13 | C12 | H25 | 60.8° | 60.0° |
C16 | C13 | H26 | H27 | 120.1° | 120.0° |
C13 | C16 | N3 | C7 | 98.6° | 120.0° |
C13 | C16 | C15 | N4 | 167.3° | 60.0° |
C15 | C16 | N3 | H28 | 118.7° | 119.9° |
C15 | C16 | C13 | H26 | 39.6° | 55.0° |
C15 | C16 | C13 | H27 | 80.5° | 65.0° |
C16 | C15 | N4 | C17 | 179.5° | 180.0° |
C16 | C15 | N4 | H29 | 0.5° | 0.0° |
C15 | C16 | N3 | C7 | 139.2° | 120.0° |
C16 | N3 | C11 | H19 | 180.0° | 94.8° |
C16 | N3 | C11 | H20 | 60.0° | 25.3° |
C16 | N3 | C11 | H21 | 60.0° | 145.2° |
N3 | C16 | C13 | H26 | 161.7° | 175.0° |
N3 | C16 | C13 | H27 | 41.6° | 55.0° |
N3 | C16 | C15 | N4 | 70.5° | 179.9° |
H19 | C11 | H20 | H21 | 120.0° | 120.0° |
H19 | C11 | N3 | C7 | 0.8° | 85.3° |
H20 | C11 | N3 | C7 | 120.8° | 154.7° |
H21 | C11 | N3 | C7 | 119.2° | 34.7° |
H24 | C12 | C13 | H26 | 59.3° | 60.0° |
H24 | C12 | C13 | H27 | 179.4° | 180.0° |
H25 | C12 | C13 | H26 | 179.3° | 180.0° |
H25 | C12 | C13 | H27 | 59.2° | 60.0° |
H26 | C13 | C16 | H28 | 78.8° | 65.0° |
H27 | C13 | C16 | H28 | 161.1° | 175.0° |
H28 | C16 | N3 | C7 | 20.6° | 0.1° |
H28 | C16 | C15 | N4 | 48.8° | 60.0° |
C17 | N4 | H29 | C15 | 180.0° | 180.0° |
N4 | C17 | C18 | C25 | 118.8° | 120.0° |
N4 | C17 | C18 | H30 | 120.7° | 120.0° |
N4 | C17 | C25 | H30 | 118.1° | 120.0° |
N4 | C17 | C18 | C19 | 54.7° | 65.0° |
N4 | C17 | C18 | H31 | 65.2° | 55.0° |
N4 | C17 | C18 | H32 | 174.7° | 175.0° |
N4 | C17 | C25 | O6 | 78.1° | 60.0° |
N4 | C17 | C25 | C26 | 74.7° | 60.0° |
N4 | C17 | C25 | H38 | 177.8° | 179.9° |
H29 | N4 | C17 | C18 | 48.3° | 95.0° |
H29 | N4 | C17 | C25 | 73.7° | 25.0° |
H29 | N4 | C17 | H30 | 168.6° | 145.0° |
C18 | C17 | C25 | H30 | 120.6° | 120.0° |
C17 | C18 | C19 | H31 | 120.0° | 120.0° |
C17 | C18 | C19 | H32 | 119.9° | 120.1° |
C17 | C18 | H31 | H32 | 120.1° | 120.0° |
C17 | C18 | C19 | C20 | 48.7° | 90.0° |
C17 | C18 | C19 | C21 | 131.2° | 90.3° |
C18 | C17 | C25 | O6 | 43.2° | 60.0° |
C18 | C17 | C25 | C26 | 164.0° | 180.0° |
C18 | C17 | C25 | H38 | 60.9° | 59.9° |
C18 | C17 | N4 | C15 | 131.7° | 85.0° |
C25 | C17 | C18 | C19 | 173.6° | 175.0° |
C25 | C17 | C18 | H31 | 53.6° | 65.0° |
C25 | C17 | C18 | H32 | 66.5° | 55.0° |
C17 | C25 | O6 | C26 | 152.6° | 120.0° |
C17 | C25 | O6 | H38 | 103.6° | 120.0° |
C17 | C25 | C26 | H38 | 103.1° | 120.0° |
C17 | C25 | O6 | H39 | 180.0° | 60.1° |
C17 | C25 | C26 | C27 | 75.3° | 175.0° |
C17 | C25 | C26 | H40 | 164.9° | 65.0° |
C17 | C25 | C26 | H41 | 44.5° | 55.0° |
C25 | C17 | N4 | C15 | 106.3° | 155.0° |
H30 | C17 | C18 | C19 | 65.9° | 55.0° |
H30 | C17 | C18 | H31 | 174.1° | 175.0° |
H30 | C17 | C18 | H32 | 54.0° | 65.0° |
H30 | C17 | C25 | O6 | 163.8° | 180.0° |
H30 | C17 | C25 | C26 | 43.4° | 60.0° |
H30 | C17 | C25 | H38 | 59.7° | 60.0° |
H30 | C17 | N4 | C15 | 11.4° | 35.0° |
C19 | C18 | H31 | H32 | 120.1° | 120.0° |
C18 | C19 | C20 | C21 | 179.9° | 179.7° |
C18 | C19 | C20 | C22 | 180.0° | 180.0° |
C18 | C19 | C20 | H33 | 0.0° | 0.0° |
C18 | C19 | C21 | C23 | 179.4° | 180.0° |
C18 | C19 | C21 | H34 | 0.6° | 0.1° |
H31 | C18 | C19 | C20 | 168.7° | 30.0° |
H31 | C18 | C19 | C21 | 11.2° | 149.7° |
H32 | C18 | C19 | C20 | 71.2° | 150.0° |
H32 | C18 | C19 | C21 | 108.8° | 29.8° |
C19 | C20 | C22 | H33 | 180.0° | 180.0° |
C20 | C19 | C21 | C23 | 0.6° | 0.3° |
C20 | C19 | C21 | H34 | 179.4° | 179.7° |
C19 | C20 | C22 | C24 | 0.3° | 0.1° |
C19 | C20 | C22 | H35 | 179.7° | 180.0° |
C21 | C19 | C20 | C22 | 0.0° | 0.3° |
C21 | C19 | C20 | H33 | 180.0° | 179.7° |
C19 | C21 | C23 | H34 | 180.0° | 180.0° |
C19 | C21 | C23 | C24 | 0.9° | 0.1° |
C19 | C21 | C23 | H36 | 179.1° | 179.9° |
C20 | C22 | C24 | H35 | 180.0° | 180.0° |
C20 | C22 | C24 | C23 | 0.1° | 0.2° |
C20 | C22 | C24 | H37 | 179.9° | 180.0° |
H33 | C20 | C22 | C24 | 179.7° | 180.0° |
H33 | C20 | C22 | H35 | 0.4° | 0.0° |
C21 | C23 | C24 | C22 | 0.5° | 0.2° |
C21 | C23 | C24 | H36 | 180.0° | 179.9° |
C21 | C23 | C24 | H37 | 179.5° | 180.0° |
H34 | C21 | C23 | C24 | 179.1° | 179.9° |
H34 | C21 | C23 | H36 | 0.9° | 0.0° |
C22 | C24 | C23 | H37 | 180.0° | 179.9° |
C22 | C24 | C23 | H36 | 179.5° | 179.7° |
H35 | C22 | C24 | C23 | 179.9° | 179.8° |
H35 | C22 | C24 | H37 | 0.1° | 0.1° |
H36 | C23 | C24 | H37 | 0.5° | 0.2° |
O6 | C25 | C26 | H38 | 104.3° | 120.0° |
O6 | C25 | C26 | C27 | 132.2° | 65.0° |
O6 | C25 | C26 | H40 | 12.4° | 55.0° |
O6 | C25 | C26 | H41 | 108.1° | 175.0° |
C26 | C25 | O6 | H39 | 27.4° | 59.9° |
C25 | C26 | C27 | H40 | 119.7° | 120.0° |
C25 | C26 | C27 | H41 | 119.8° | 119.9° |
C25 | C26 | H40 | H41 | 120.7° | 120.0° |
C25 | C26 | C27 | O7 | 93.2° | 0.0° |
C25 | C26 | C27 | N5 | 85.7° | 180.0° |
H38 | C25 | O6 | H39 | 76.4° | 180.0° |
H38 | C25 | C26 | C27 | 27.8° | 55.0° |
H38 | C25 | C26 | H40 | 91.9° | 175.0° |
H38 | C25 | C26 | H41 | 147.6° | 65.0° |
C27 | C26 | H40 | H41 | 120.7° | 120.1° |
C26 | C27 | O7 | N5 | 178.9° | 180.0° |
C26 | C27 | N5 | C28 | 179.3° | 180.0° |
C26 | C27 | N5 | H42 | 0.7° | 0.0° |
H40 | C26 | C27 | O7 | 147.0° | 120.0° |
H40 | C26 | C27 | N5 | 34.0° | 60.0° |
H41 | C26 | C27 | O7 | 26.6° | 120.0° |
H41 | C26 | C27 | N5 | 154.5° | 60.1° |
O7 | C27 | N5 | C28 | 0.4° | 0.0° |
O7 | C27 | N5 | H42 | 179.6° | 180.0° |
C28 | N5 | H42 | C27 | 180.0° | 180.0° |
N5 | C28 | C29 | C30 | 121.9° | 120.0° |
N5 | C28 | C29 | H43 | 118.8° | 120.0° |
N5 | C28 | C30 | H43 | 117.8° | 120.0° |
N5 | C28 | C29 | O8 | 57.9° | 0.0° |
N5 | C28 | C30 | C31 | 178.2° | 65.0° |
N5 | C28 | C30 | H44 | 61.5° | 55.0° |
N5 | C28 | C30 | H45 | 58.0° | 175.0° |
N5 | C28 | C29 | N6 | 122.9° | 180.0° |
H42 | N5 | C28 | C29 | 114.5° | 25.0° |
H42 | N5 | C28 | C30 | 9.6° | 95.0° |
H42 | N5 | C28 | H43 | 127.1° | 145.0° |
C29 | C28 | C30 | H43 | 119.2° | 120.0° |
C28 | C29 | O8 | N6 | 179.1° | 180.0° |
C29 | C28 | C30 | C31 | 55.2° | 175.0° |
C29 | C28 | C30 | H44 | 175.5° | 65.0° |
C29 | C28 | C30 | H45 | 65.0° | 55.0° |
C28 | C29 | N6 | C34 | 177.9° | 180.0° |
C28 | C29 | N6 | H53 | 2.1° | 0.1° |
C29 | C28 | N5 | C27 | 65.5° | 155.0° |
C30 | C28 | C29 | O8 | 64.0° | 120.0° |
C28 | C30 | C31 | H44 | 120.2° | 120.0° |
C28 | C30 | C31 | H45 | 120.3° | 120.0° |
C28 | C30 | H44 | H45 | 119.2° | 120.0° |
C28 | C30 | C31 | C32 | 74.7° | 175.0° |
C28 | C30 | C31 | C33 | 168.5° | 65.0° |
C28 | C30 | C31 | H46 | 47.8° | 55.0° |
C30 | C28 | N5 | C27 | 170.4° | 85.0° |
C30 | C28 | C29 | N6 | 115.2° | 60.0° |
H43 | C28 | C29 | O8 | 176.7° | 120.0° |
H43 | C28 | C30 | C31 | 64.0° | 55.0° |
H43 | C28 | C30 | H44 | 56.3° | 175.0° |
H43 | C28 | C30 | H45 | 175.8° | 65.0° |
H43 | C28 | N5 | C27 | 52.9° | 35.0° |
H43 | C28 | C29 | N6 | 4.1° | 60.0° |
O8 | C29 | N6 | C34 | 1.2° | 0.1° |
O8 | C29 | N6 | H53 | 178.8° | 180.0° |
C31 | C30 | H44 | H45 | 119.2° | 120.0° |
C30 | C31 | C32 | C33 | 115.6° | 120.0° |
C30 | C31 | C32 | H46 | 122.3° | 120.0° |
C30 | C31 | C33 | H46 | 120.7° | 120.0° |
C30 | C31 | C32 | H47 | 180.0° | 60.0° |
C30 | C31 | C32 | H48 | 60.0° | 180.0° |
C30 | C31 | C32 | H49 | 60.0° | 60.0° |
C30 | C31 | C33 | H50 | 180.0° | 60.0° |
C30 | C31 | C33 | H51 | 60.0° | 180.0° |
C30 | C31 | C33 | H52 | 60.0° | 60.0° |
H44 | C30 | C31 | C32 | 45.6° | 55.0° |
H44 | C30 | C31 | C33 | 71.2° | 175.0° |
H44 | C30 | C31 | H46 | 168.1° | 65.0° |
H45 | C30 | C31 | C32 | 165.0° | 65.0° |
H45 | C30 | C31 | C33 | 48.2° | 55.0° |
H45 | C30 | C31 | H46 | 72.4° | 175.0° |
C32 | C31 | C33 | H46 | 122.4° | 120.0° |
C31 | C32 | H47 | H48 | 120.0° | 120.0° |
C31 | C32 | H47 | H49 | 120.0° | 120.0° |
C31 | C32 | H48 | H49 | 120.0° | 120.0° |
C32 | C31 | C33 | H50 | 63.1° | 180.0° |
C32 | C31 | C33 | H51 | 56.9° | 60.0° |
C32 | C31 | C33 | H52 | 176.9° | 60.0° |
C33 | C31 | C32 | H47 | 64.4° | 60.0° |
C33 | C31 | C32 | H48 | 175.7° | 60.0° |
C33 | C31 | C32 | H49 | 55.6° | 180.0° |
C31 | C33 | H50 | H51 | 120.0° | 120.0° |
C31 | C33 | H50 | H52 | 120.0° | 120.0° |
C31 | C33 | H51 | H52 | 120.0° | 120.0° |
H46 | C31 | C32 | H47 | 57.7° | NaN° |
H46 | C31 | C32 | H48 | 62.2° | 60.0° |
H46 | C31 | C32 | H49 | 177.7° | 60.0° |
H46 | C31 | C33 | H50 | 59.3° | 60.0° |
H46 | C31 | C33 | H51 | 179.3° | 60.0° |
H46 | C31 | C33 | H52 | 60.7° | 179.9° |
H47 | C32 | H48 | H49 | 120.0° | 120.0° |
H50 | C33 | H51 | H52 | 120.0° | 119.9° |
C34 | N6 | H53 | C29 | 180.0° | 179.9° |
N6 | C34 | C35 | C36 | 120.7° | 120.0° |
N6 | C34 | C35 | H54 | 118.8° | 120.0° |
N6 | C34 | C36 | H54 | 124.6° | 120.0° |
N6 | C34 | C35 | O9 | 44.7° | 0.0° |
N6 | C34 | C36 | H55 | 180.0° | 60.0° |
N6 | C34 | C36 | H56 | 60.0° | 180.0° |
N6 | C34 | C36 | H57 | 60.0° | 60.0° |
N6 | C34 | C35 | N7 | 134.0° | 180.0° |
H53 | N6 | C34 | C35 | 89.1° | 25.0° |
H53 | N6 | C34 | C36 | 28.0° | 95.0° |
H53 | N6 | C34 | H54 | 152.5° | 144.9° |
C35 | C34 | C36 | H54 | 120.3° | 120.0° |
C34 | C35 | O9 | N7 | 178.8° | 179.9° |
C35 | C34 | C36 | H55 | 64.9° | 60.0° |
C35 | C34 | C36 | H56 | 175.1° | 60.0° |
C35 | C34 | C36 | H57 | 55.1° | 180.0° |
C34 | C35 | N7 | C37 | 179.0° | 180.0° |
C34 | C35 | N7 | C46 | 0.6° | 0.1° |
C35 | C34 | N6 | C29 | 90.9° | 155.0° |
C36 | C34 | C35 | O9 | 76.0° | 120.0° |
C34 | C36 | H55 | H56 | 120.0° | 119.9° |
C34 | C36 | H55 | H57 | 120.0° | 120.0° |
C34 | C36 | H56 | H57 | 120.0° | 119.9° |
C36 | C34 | N6 | C29 | 152.0° | 85.1° |
C36 | C34 | C35 | N7 | 105.3° | 60.0° |
H54 | C34 | C35 | O9 | 163.5° | 120.0° |
H54 | C34 | C36 | H55 | 55.4° | 180.0° |
H54 | C34 | C36 | H56 | 64.7° | 60.0° |
H54 | C34 | C36 | H57 | 175.4° | 60.0° |
H54 | C34 | N6 | C29 | 27.5° | 35.0° |
H54 | C34 | C35 | N7 | 15.2° | 60.0° |
O9 | C35 | N7 | C37 | 0.3° | 0.1° |
O9 | C35 | N7 | C46 | 179.3° | 180.0° |
H55 | C36 | H56 | H57 | 120.0° | 120.1° |
C37 | N7 | C46 | C35 | 179.6° | 179.9° |
N7 | C37 | C38 | C39 | 130.1° | 120.0° |
N7 | C37 | C38 | H58 | 113.5° | 120.0° |
N7 | C37 | C39 | H58 | 113.3° | 120.1° |
N7 | C37 | C38 | O10 | 77.7° | 0.0° |
N7 | C37 | C39 | C40 | 77.5° | 65.0° |
N7 | C37 | C39 | H59 | 162.9° | 175.0° |
N7 | C37 | C39 | H60 | 42.0° | 55.0° |
C37 | N7 | C46 | H66 | 180.0° | 90.0° |
C37 | N7 | C46 | H67 | 60.0° | 30.0° |
C37 | N7 | C46 | H68 | 60.0° | 150.0° |
N7 | C37 | C38 | N8 | 100.7° | 180.0° |
C46 | N7 | C37 | C38 | 67.2° | 60.0° |
C46 | N7 | C37 | C39 | 66.6° | 60.0° |
C46 | N7 | C37 | H58 | 179.7° | 180.0° |
N7 | C46 | H66 | H67 | 120.0° | 120.0° |
N7 | C46 | H66 | H68 | 120.0° | 120.0° |
N7 | C46 | H67 | H68 | 120.0° | 120.0° |
C38 | C37 | C39 | H58 | 116.1° | 119.9° |
C37 | C38 | O10 | N8 | 178.3° | 179.9° |
C38 | C37 | C39 | C40 | 151.9° | 175.0° |
C38 | C37 | C39 | H59 | 32.3° | 55.0° |
C38 | C37 | C39 | H60 | 88.5° | 65.0° |
C37 | C38 | N8 | C50 | 0.5° | 0.1° |
C37 | C38 | N8 | C52 | 178.3° | 180.0° |
C38 | C37 | N7 | C35 | 112.4° | 120.0° |
C39 | C37 | C38 | O10 | 52.4° | 120.0° |
C37 | C39 | C40 | H59 | 119.6° | 120.0° |
C37 | C39 | C40 | H60 | 119.5° | 120.0° |
C37 | C39 | H59 | H60 | 121.2° | 120.0° |
C37 | C39 | C40 | C41 | 106.8° | 90.0° |
C37 | C39 | C40 | C42 | 72.6° | 90.3° |
C39 | C37 | N7 | C35 | 113.8° | 120.0° |
C39 | C37 | C38 | N8 | 129.2° | 60.0° |
H58 | C37 | C38 | O10 | 168.7° | 120.1° |
H58 | C37 | C39 | C40 | 35.8° | 55.1° |
H58 | C37 | C39 | H59 | 83.8° | 65.0° |
H58 | C37 | C39 | H60 | 155.4° | 175.0° |
H58 | C37 | N7 | C35 | 0.7° | 0.0° |
H58 | C37 | C38 | N8 | 12.9° | 60.0° |
O10 | C38 | N8 | C50 | 178.9° | 180.0° |
O10 | C38 | N8 | C52 | 0.1° | 0.1° |
C40 | C39 | H59 | H60 | 121.3° | 119.9° |
C39 | C40 | C41 | C42 | 179.4° | 179.7° |
C39 | C40 | C41 | C43 | 179.7° | 180.0° |
C39 | C40 | C41 | H61 | 0.3° | 0.0° |
C39 | C40 | C42 | C44 | 179.5° | 180.0° |
C39 | C40 | C42 | H62 | 0.5° | 0.0° |
H59 | C39 | C40 | C41 | 12.8° | 30.0° |
H59 | C39 | C40 | C42 | 167.9° | 149.7° |
H60 | C39 | C40 | C41 | 133.7° | 150.0° |
H60 | C39 | C40 | C42 | 47.0° | 29.8° |
C40 | C41 | C43 | H61 | 180.0° | 180.0° |
C41 | C40 | C42 | C44 | 0.2° | 0.3° |
C41 | C40 | C42 | H62 | 179.8° | 179.7° |
C40 | C41 | C43 | C45 | 0.4° | 0.0° |
C40 | C41 | C43 | H63 | 179.6° | 179.9° |
C42 | C40 | C41 | C43 | 0.3° | 0.3° |
C42 | C40 | C41 | H61 | 179.7° | 179.7° |
C40 | C42 | C44 | H62 | 180.0° | 180.0° |
C40 | C42 | C44 | C45 | 0.1° | NaN° |
C40 | C42 | C44 | H64 | 179.9° | 180.0° |
C41 | C43 | C45 | H63 | 180.0° | 179.9° |
C41 | C43 | C45 | C44 | 0.3° | 0.3° |
C41 | C43 | C45 | H65 | 179.6° | 180.0° |
H61 | C41 | C43 | C45 | 179.6° | 180.0° |
H61 | C41 | C43 | H63 | 0.4° | 0.0° |
C42 | C44 | C45 | C43 | 0.2° | 0.3° |
C42 | C44 | C45 | H64 | 180.0° | 180.0° |
C42 | C44 | C45 | H65 | 179.7° | 180.0° |
H62 | C42 | C44 | C45 | 179.9° | 180.0° |
H62 | C42 | C44 | H64 | 0.1° | 0.0° |
C43 | C45 | C44 | H65 | 180.0° | 179.7° |
C43 | C45 | C44 | H64 | 179.8° | 179.7° |
H63 | C43 | C45 | C44 | 179.7° | 179.8° |
H63 | C43 | C45 | H65 | 0.3° | 0.1° |
H64 | C44 | C45 | H65 | 0.2° | 0.0° |
H66 | C46 | H67 | H68 | 120.0° | 120.0° |
H66 | C46 | N7 | C35 | 0.5° | 90.0° |
H67 | C46 | N7 | C35 | 120.5° | 149.9° |
H68 | C46 | N7 | C35 | 119.5° | 29.9° |
C47 | O12 | C51 | O11 | 9.2° | 0.0° |
C47 | O12 | C51 | C52 | 135.9° | 180.0° |
O12 | C47 | H69 | H70 | 120.0° | 120.1° |
O12 | C47 | H69 | H71 | 120.0° | 120.0° |
O12 | C47 | H70 | H71 | 120.0° | 120.0° |
O11 | C51 | C52 | C49 | 17.4° | 118.5° |
O11 | C51 | O12 | C52 | 145.1° | 180.0° |
O11 | C51 | C52 | N8 | 102.4° | 0.7° |
O11 | C51 | C52 | H78 | 132.8° | 120.4° |
C49 | C48 | C50 | H72 | 119.2° | 118.1° |
C49 | C48 | C50 | H73 | 119.2° | 118.1° |
C48 | C49 | C52 | H74 | 119.6° | 118.3° |
C48 | C49 | C52 | H75 | 119.6° | 118.4° |
C49 | C48 | C50 | N8 | 27.2° | 37.0° |
C48 | C49 | C52 | C51 | 118.2° | 141.6° |
C48 | C49 | C52 | N8 | 9.0° | 22.2° |
C49 | C48 | H72 | H73 | 122.5° | 123.9° |
C48 | C49 | H74 | H75 | 121.3° | 123.2° |
C49 | C48 | C50 | H76 | 92.3° | 155.8° |
C49 | C48 | C50 | H77 | 146.7° | 81.8° |
C48 | C49 | C52 | H78 | 126.6° | 97.3° |
C50 | C48 | C49 | C52 | 22.0° | 35.5° |
C48 | C50 | N8 | H76 | 119.5° | 118.8° |
C48 | C50 | N8 | H77 | 119.5° | 118.8° |
C48 | C50 | N8 | C52 | 22.3° | 24.1° |
C50 | C48 | H72 | H73 | 122.5° | 123.8° |
C50 | C48 | C49 | H74 | 141.5° | 82.8° |
C50 | C48 | C49 | H75 | 97.6° | 153.9° |
C48 | C50 | H76 | H77 | 121.4° | 122.3° |
C48 | C50 | N8 | C38 | 158.6° | 155.8° |
C49 | C52 | N8 | C50 | 8.4° | 1.1° |
C49 | C52 | C51 | O12 | 128.0° | 61.5° |
C49 | C52 | C51 | N8 | 119.8° | 117.8° |
C49 | C52 | C51 | H78 | 115.4° | 121.1° |
C49 | C52 | N8 | H78 | 117.3° | 119.5° |
C52 | C49 | C48 | H72 | 141.1° | 82.6° |
C52 | C49 | C48 | H73 | 97.2° | 153.6° |
C52 | C49 | H74 | H75 | 121.2° | 123.3° |
C49 | C52 | N8 | C38 | 172.7° | 178.9° |
C50 | N8 | C52 | C51 | 126.6° | 118.4° |
C50 | N8 | C52 | C38 | 178.9° | 179.9° |
N8 | C50 | C48 | H72 | 146.4° | 81.1° |
N8 | C50 | C48 | H73 | 91.9° | 155.1° |
N8 | C50 | H76 | H77 | 121.4° | 122.3° |
C50 | N8 | C52 | H78 | 109.0° | 120.6° |
O12 | C51 | C52 | N8 | 112.2° | 179.3° |
C51 | O12 | C47 | H69 | 180.0° | 60.0° |
C51 | O12 | C47 | H70 | 60.0° | 180.0° |
C51 | O12 | C47 | H71 | 60.0° | 60.0° |
O12 | C51 | C52 | H78 | 12.6° | 59.6° |
C51 | C52 | N8 | H78 | 124.5° | 121.1° |
C51 | C52 | C49 | H74 | 1.4° | 23.3° |
C51 | C52 | C49 | H75 | 122.2° | 100.1° |
C51 | C52 | N8 | C38 | 54.5° | 61.7° |
N8 | C52 | C49 | H74 | 128.6° | 96.1° |
N8 | C52 | C49 | H75 | 110.6° | 140.6° |
C52 | N8 | C50 | H76 | 97.2° | 142.9° |
C52 | N8 | C50 | H77 | 141.8° | 94.7° |
H69 | C47 | H70 | H71 | 120.0° | 119.9° |
H72 | C48 | C49 | H74 | 99.3° | 159.1° |
H72 | C48 | C49 | H75 | 21.5° | 35.8° |
H72 | C48 | C50 | H76 | 26.9° | 37.7° |
H72 | C48 | C50 | H77 | 94.1° | 160.0° |
H73 | C48 | C49 | H74 | 22.4° | 35.2° |
H73 | C48 | C49 | H75 | 143.2° | 88.1° |
H73 | C48 | C50 | H76 | 148.5° | 86.1° |
H73 | C48 | C50 | H77 | 27.6° | 36.2° |
H74 | C49 | C52 | H78 | 113.8° | 144.3° |
H75 | C49 | C52 | H78 | 7.0° | 21.0° |
H76 | C50 | N8 | C38 | 81.9° | 37.0° |
H77 | C50 | N8 | C38 | 39.1° | 85.4° |
H78 | C52 | N8 | C38 | 70.0° | 59.4° |