PRD_002151
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C25 | doub | 1.21Å | 1.23Å | |
C18 | C19 | sing | 1.51Å | 1.51Å | |
C18 | C17 | sing | 1.53Å | 1.54Å | |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | O4 | sing | 1.34Å | 1.31Å | |
C25 | C17 | sing | 1.51Å | 1.52Å | |
C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C17 | N2 | sing | 1.46Å | 1.45Å | |
N2 | C16 | sing | 1.35Å | 1.34Å | |
C16 | O2 | doub | 1.21Å | 1.23Å | |
C16 | C14 | sing | 1.51Å | 1.56Å | |
C11 | C10 | sing | 1.55Å | 1.51Å | |
C11 | C12 | sing | 1.54Å | 1.53Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C14 | C13 | sing | 1.53Å | 1.57Å | |
C10 | C9 | sing | 1.55Å | 1.52Å | |
C26 | O5 | sing | 1.43Å | 1.44Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C12 | N1 | sing | 1.47Å | 1.47Å | |
C13 | O5 | sing | 1.43Å | 1.43Å | |
C9 | N1 | sing | 1.47Å | 1.47Å | |
N1 | C8 | sing | 1.35Å | 1.37Å | |
C8 | O1 | doub | 1.21Å | 1.22Å | |
C8 | C7 | sing | 1.51Å | 1.51Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | C5 | sing | 1.53Å | 1.61Å | |
C4 | C3 | sing | 1.53Å | 1.52Å | |
C27 | O6 | sing | 1.43Å | 1.43Å | |
C5 | C3 | sing | 1.53Å | 1.60Å | |
C5 | N3 | sing | 1.46Å | 1.57Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C32 | C31 | sing | 1.53Å | 1.51Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
N3 | C28 | sing | 1.47Å | 1.47Å | |
N3 | C29 | sing | 1.35Å | 1.36Å | |
C31 | C30 | sing | 1.53Å | 1.55Å | |
C31 | C33 | sing | 1.53Å | 1.53Å | |
C30 | C29 | sing | 1.51Å | 1.54Å | |
C30 | N4 | sing | 1.47Å | 1.46Å | |
C29 | O7 | doub | 1.21Å | 1.22Å | |
O8 | C34 | doub | 1.21Å | 1.23Å | |
N4 | C34 | sing | 1.35Å | 1.34Å | |
C34 | C35 | sing | 1.51Å | 1.60Å | |
C35 | N5 | sing | 1.47Å | 1.46Å | |
C35 | C36 | sing | 1.53Å | 1.54Å | |
C35 | C37 | sing | 1.53Å | 1.55Å | |
C36 | H1 | sing | 1.09Å | 1.10Å | |
C36 | H2 | sing | 1.09Å | 1.10Å | |
C36 | H3 | sing | 1.09Å | 1.10Å | |
C33 | H4 | sing | 1.09Å | 1.10Å | |
C33 | H5 | sing | 1.09Å | 1.10Å | |
C33 | H6 | sing | 1.09Å | 1.10Å | |
C37 | H7 | sing | 1.09Å | 1.10Å | |
C37 | H8 | sing | 1.09Å | 1.10Å | |
C37 | H9 | sing | 1.09Å | 1.10Å | |
C32 | H10 | sing | 1.09Å | 1.10Å | |
C32 | H11 | sing | 1.09Å | 1.10Å | |
C32 | H12 | sing | 1.09Å | 1.10Å | |
C4 | H13 | sing | 1.09Å | 1.10Å | |
C4 | H14 | sing | 1.09Å | 1.10Å | |
C4 | H15 | sing | 1.09Å | 1.10Å | |
N2 | H16 | sing | 0.97Å | 1.00Å | |
C7 | H17 | sing | 1.09Å | 1.10Å | |
C7 | H18 | sing | 1.09Å | 1.10Å | |
C6 | H19 | sing | 1.09Å | 1.10Å | |
C9 | H20 | sing | 1.09Å | 1.10Å | |
C9 | H21 | sing | 1.09Å | 1.10Å | |
C13 | H22 | sing | 1.09Å | 1.10Å | |
C20 | H23 | sing | 1.08Å | 1.08Å | |
C21 | H24 | sing | 1.08Å | 1.08Å | |
N5 | H25 | sing | 1.01Å | 1.00Å | |
N5 | H26 | sing | 1.01Å | 1.00Å | |
C18 | H28 | sing | 1.09Å | 1.10Å | |
C18 | H29 | sing | 1.09Å | 1.10Å | |
C26 | H30 | sing | 1.09Å | 1.10Å | |
C26 | H31 | sing | 1.09Å | 1.10Å | |
C26 | H32 | sing | 1.09Å | 1.10Å | |
C12 | H33 | sing | 1.09Å | 1.10Å | |
C11 | H34 | sing | 1.09Å | 1.10Å | |
C11 | H35 | sing | 1.09Å | 1.10Å | |
C10 | H36 | sing | 1.09Å | 1.10Å | |
C10 | H37 | sing | 1.09Å | 1.10Å | |
C14 | H38 | sing | 1.09Å | 1.10Å | |
C15 | H39 | sing | 1.09Å | 1.10Å | |
C15 | H40 | sing | 1.09Å | 1.10Å | |
C15 | H41 | sing | 1.09Å | 1.10Å | |
C5 | H42 | sing | 1.09Å | 1.10Å | |
C30 | H43 | sing | 1.09Å | 1.10Å | |
N4 | H44 | sing | 0.97Å | 1.00Å | |
C3 | H45 | sing | 1.09Å | 1.10Å | |
C2 | H46 | sing | 1.09Å | 1.10Å | |
C2 | H47 | sing | 1.09Å | 1.10Å | |
C1 | H48 | sing | 1.09Å | 1.10Å | |
C1 | H49 | sing | 1.09Å | 1.10Å | |
C1 | H50 | sing | 1.09Å | 1.10Å | |
C31 | H51 | sing | 1.09Å | 1.10Å | |
C28 | H52 | sing | 1.09Å | 1.10Å | |
C28 | H53 | sing | 1.09Å | 1.10Å | |
C28 | H54 | sing | 1.09Å | 1.10Å | |
C27 | H55 | sing | 1.09Å | 1.10Å | |
C27 | H56 | sing | 1.09Å | 1.10Å | |
C27 | H57 | sing | 1.09Å | 1.10Å | |
C17 | H58 | sing | 1.09Å | 1.10Å | |
C22 | H59 | sing | 1.08Å | 1.08Å | |
C23 | H60 | sing | 1.08Å | 1.08Å | |
C24 | H61 | sing | 1.08Å | 1.08Å | |
O4 | H62 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C25 | O4 | 123.8° | 120.0° |
O3 | C25 | C17 | 122.3° | 120.0° |
C19 | C18 | C17 | 113.6° | 109.5° |
C18 | C19 | C20 | 120.6° | 120.0° |
C18 | C19 | C24 | 121.0° | 120.0° |
C19 | C18 | H28 | 108.4° | 109.5° |
C19 | C18 | H29 | 108.4° | 109.4° |
C18 | C17 | C25 | 111.2° | 109.5° |
C18 | C17 | N2 | 110.9° | 109.5° |
C17 | C18 | H28 | 108.4° | 109.5° |
C17 | C18 | H29 | 108.4° | 109.5° |
C18 | C17 | H58 | 106.6° | 109.5° |
C21 | C20 | C19 | 120.7° | 120.0° |
C20 | C21 | C22 | 120.3° | 120.0° |
C21 | C20 | H23 | 119.6° | 120.0° |
C20 | C21 | H24 | 119.8° | 120.0° |
C20 | C19 | C24 | 118.3° | 120.0° |
C19 | C20 | H23 | 119.6° | 120.0° |
C21 | C22 | C23 | 119.6° | 120.0° |
C22 | C21 | H24 | 119.9° | 120.0° |
C21 | C22 | H59 | 120.2° | 120.0° |
C19 | C24 | C23 | 120.9° | 120.0° |
C19 | C24 | H61 | 119.6° | 120.0° |
O4 | C25 | C17 | 113.8° | 120.0° |
C25 | O4 | H62 | 109.5° | 117.0° |
C25 | C17 | N2 | 113.3° | 109.5° |
C25 | C17 | H58 | 106.8° | 109.4° |
C22 | C23 | C24 | 120.2° | 120.0° |
C23 | C22 | H59 | 120.2° | 120.0° |
C22 | C23 | H60 | 119.9° | 120.0° |
C24 | C23 | H60 | 119.9° | 120.0° |
C23 | C24 | H61 | 119.6° | 120.0° |
C17 | N2 | C16 | 122.6° | 120.0° |
C17 | N2 | H16 | 118.7° | 120.0° |
N2 | C17 | H58 | 107.7° | 109.5° |
N2 | C16 | O2 | 123.3° | 120.0° |
N2 | C16 | C14 | 113.8° | 120.0° |
C16 | N2 | H16 | 118.7° | 120.0° |
O2 | C16 | C14 | 122.9° | 120.0° |
C16 | C14 | C15 | 106.2° | 109.5° |
C16 | C14 | C13 | 112.5° | 109.5° |
C16 | C14 | H38 | 107.5° | 109.5° |
C10 | C11 | C12 | 104.4° | 102.9° |
C11 | C10 | C9 | 107.3° | 101.6° |
C10 | C11 | H34 | 110.7° | 110.7° |
C10 | C11 | H35 | 110.7° | 110.7° |
C11 | C10 | H36 | 110.0° | 111.1° |
C11 | C10 | H37 | 110.0° | 111.0° |
C11 | C12 | C13 | 119.6° | 109.9° |
C11 | C12 | N1 | 103.0° | 107.3° |
C11 | C12 | H33 | 104.6° | 109.9° |
C12 | C11 | H34 | 110.7° | 110.7° |
C12 | C11 | H35 | 110.7° | 110.8° |
C15 | C14 | C13 | 115.2° | 109.5° |
C15 | C14 | H38 | 107.8° | 109.5° |
C14 | C15 | H39 | 109.5° | 109.5° |
C14 | C15 | H40 | 109.5° | 109.4° |
C14 | C15 | H41 | 109.4° | 109.4° |
C14 | C13 | C12 | 116.7° | 109.5° |
C14 | C13 | O5 | 113.5° | 109.5° |
C14 | C13 | H22 | 102.0° | 109.5° |
C13 | C14 | H38 | 107.3° | 109.4° |
C10 | C9 | N1 | 104.1° | 104.8° |
C10 | C9 | H20 | 110.8° | 110.4° |
C10 | C9 | H21 | 110.8° | 110.4° |
C9 | C10 | H36 | 110.0° | 111.0° |
C9 | C10 | H37 | 110.0° | 111.0° |
C26 | O5 | C13 | 117.4° | 114.0° |
O5 | C26 | H30 | 109.5° | 109.5° |
O5 | C26 | H31 | 109.5° | 109.5° |
O5 | C26 | H32 | 109.4° | 109.5° |
C13 | C12 | N1 | 118.1° | 109.9° |
C12 | C13 | O5 | 116.1° | 109.4° |
C12 | C13 | H22 | 102.4° | 109.5° |
C13 | C12 | H33 | 104.7° | 109.8° |
C12 | N1 | C9 | 111.8° | 108.7° |
C12 | N1 | C8 | 122.0° | 125.6° |
N1 | C12 | H33 | 105.3° | 109.9° |
O5 | C13 | H22 | 103.1° | 109.4° |
C9 | N1 | C8 | 126.1° | 125.6° |
N1 | C9 | H20 | 110.8° | 110.4° |
N1 | C9 | H21 | 110.8° | 110.4° |
N1 | C8 | O1 | 119.7° | 120.0° |
N1 | C8 | C7 | 120.6° | 120.0° |
O1 | C8 | C7 | 119.6° | 120.0° |
C8 | C7 | C6 | 111.7° | 109.5° |
C8 | C7 | H17 | 108.9° | 109.4° |
C8 | C7 | H18 | 108.9° | 109.5° |
C7 | C6 | O6 | 111.1° | 109.5° |
C7 | C6 | C5 | 124.3° | 109.5° |
C6 | C7 | H17 | 108.9° | 109.5° |
C6 | C7 | H18 | 108.9° | 109.5° |
C7 | C6 | H19 | 101.6° | 109.5° |
O6 | C6 | C5 | 112.5° | 109.5° |
C6 | O6 | C27 | 115.0° | 114.0° |
O6 | C6 | H19 | 102.5° | 109.5° |
C6 | C5 | C3 | 130.9° | 109.5° |
C6 | C5 | N3 | 110.7° | 109.5° |
C5 | C6 | H19 | 101.0° | 109.4° |
C6 | C5 | H42 | 98.5° | 109.5° |
C4 | C3 | C5 | 122.2° | 109.5° |
C4 | C3 | C2 | 111.8° | 109.5° |
C3 | C4 | H13 | 109.5° | 109.5° |
C3 | C4 | H14 | 109.4° | 109.4° |
C3 | C4 | H15 | 109.5° | 109.5° |
C4 | C3 | H45 | 102.3° | 109.5° |
O6 | C27 | H55 | 109.5° | 109.5° |
O6 | C27 | H56 | 109.4° | 109.5° |
O6 | C27 | H57 | 109.5° | 109.5° |
C3 | C5 | N3 | 111.8° | 109.5° |
C5 | C3 | C2 | 113.1° | 109.4° |
C3 | C5 | H42 | 98.5° | 109.4° |
C5 | C3 | H45 | 101.8° | 109.5° |
C5 | N3 | C28 | 109.6° | 120.0° |
C5 | N3 | C29 | 133.6° | 120.0° |
N3 | C5 | H42 | 98.6° | 109.5° |
C3 | C2 | C1 | 114.2° | 109.5° |
C2 | C3 | H45 | 102.3° | 109.5° |
C3 | C2 | H46 | 108.3° | 109.5° |
C3 | C2 | H47 | 108.3° | 109.5° |
C32 | C31 | C30 | 114.0° | 109.5° |
C32 | C31 | C33 | 111.1° | 109.5° |
C31 | C32 | H10 | 109.5° | 109.5° |
C31 | C32 | H11 | 109.5° | 109.5° |
C31 | C32 | H12 | 109.5° | 109.5° |
C32 | C31 | H51 | 105.4° | 109.5° |
C1 | C2 | H46 | 108.3° | 109.4° |
C1 | C2 | H47 | 108.3° | 109.5° |
C2 | C1 | H48 | 109.5° | 109.5° |
C2 | C1 | H49 | 109.5° | 109.4° |
C2 | C1 | H50 | 109.5° | 109.5° |
C28 | N3 | C29 | 116.7° | 120.0° |
N3 | C28 | H52 | 109.5° | 109.4° |
N3 | C28 | H53 | 109.5° | 109.4° |
N3 | C28 | H54 | 109.5° | 109.4° |
N3 | C29 | C30 | 123.6° | 120.0° |
N3 | C29 | O7 | 120.1° | 120.0° |
C30 | C31 | C33 | 115.0° | 109.5° |
C31 | C30 | C29 | 113.7° | 109.5° |
C31 | C30 | N4 | 109.6° | 109.5° |
C31 | C30 | H43 | 108.8° | 109.5° |
C30 | C31 | H51 | 105.0° | 109.5° |
C31 | C33 | H4 | 109.5° | 109.5° |
C31 | C33 | H5 | 109.5° | 109.5° |
C31 | C33 | H6 | 109.5° | 109.5° |
C33 | C31 | H51 | 105.2° | 109.5° |
C29 | C30 | N4 | 105.4° | 109.5° |
C30 | C29 | O7 | 116.3° | 120.0° |
C29 | C30 | H43 | 109.0° | 109.5° |
C30 | N4 | C34 | 124.4° | 120.0° |
N4 | C30 | H43 | 110.1° | 109.5° |
C30 | N4 | H44 | 117.8° | 120.0° |
O8 | C34 | N4 | 123.8° | 119.9° |
O8 | C34 | C35 | 118.9° | 120.0° |
N4 | C34 | C35 | 117.3° | 120.0° |
C34 | N4 | H44 | 117.8° | 120.0° |
C34 | C35 | N5 | 110.9° | 109.5° |
C34 | C35 | C36 | 106.7° | 109.5° |
C34 | C35 | C37 | 111.7° | 109.4° |
N5 | C35 | C36 | 109.9° | 109.5° |
N5 | C35 | C37 | 108.7° | 109.4° |
C35 | N5 | H25 | 109.5° | 111.0° |
C35 | N5 | H26 | 109.5° | 111.0° |
C36 | C35 | C37 | 108.8° | 109.5° |
C35 | C36 | H1 | 109.5° | 109.5° |
C35 | C36 | H2 | 109.4° | 109.5° |
C35 | C36 | H3 | 109.5° | 109.4° |
C35 | C37 | H7 | 109.5° | 109.5° |
C35 | C37 | H8 | 109.5° | 109.5° |
C35 | C37 | H9 | 109.5° | 109.5° |
H1 | C36 | H2 | 109.5° | 109.5° |
H1 | C36 | H3 | 109.4° | 109.4° |
H2 | C36 | H3 | 109.5° | 109.5° |
H4 | C33 | H5 | 109.5° | 109.5° |
H4 | C33 | H6 | 109.5° | 109.5° |
H5 | C33 | H6 | 109.5° | 109.5° |
H7 | C37 | H8 | 109.4° | 109.5° |
H7 | C37 | H9 | 109.5° | 109.5° |
H8 | C37 | H9 | 109.5° | 109.4° |
H10 | C32 | H11 | 109.4° | 109.4° |
H10 | C32 | H12 | 109.4° | 109.4° |
H11 | C32 | H12 | 109.5° | 109.5° |
H13 | C4 | H14 | 109.5° | 109.5° |
H13 | C4 | H15 | 109.5° | 109.5° |
H14 | C4 | H15 | 109.5° | 109.4° |
H17 | C7 | H18 | 109.5° | 109.5° |
H20 | C9 | H21 | 109.5° | 110.4° |
H25 | N5 | H26 | 109.5° | 111.0° |
H28 | C18 | H29 | 109.5° | 109.5° |
H30 | C26 | H31 | 109.5° | 109.4° |
H30 | C26 | H32 | 109.4° | 109.5° |
H31 | C26 | H32 | 109.5° | 109.5° |
H34 | C11 | H35 | 109.5° | 110.8° |
H36 | C10 | H37 | 109.5° | 110.9° |
H39 | C15 | H40 | 109.4° | 109.5° |
H39 | C15 | H41 | 109.5° | 109.5° |
H40 | C15 | H41 | 109.5° | 109.5° |
H46 | C2 | H47 | 109.4° | 109.5° |
H48 | C1 | H49 | 109.5° | 109.5° |
H48 | C1 | H50 | 109.4° | 109.5° |
H49 | C1 | H50 | 109.5° | 109.5° |
H52 | C28 | H53 | 109.4° | 109.5° |
H52 | C28 | H54 | 109.5° | 109.4° |
H53 | C28 | H54 | 109.5° | 109.5° |
H55 | C27 | H56 | 109.4° | 109.5° |
H55 | C27 | H57 | 109.4° | 109.4° |
H56 | C27 | H57 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C25 | C17 | C18 | 52.8° | 120.0° |
O3 | C25 | O4 | C17 | 177.3° | 180.0° |
O3 | C25 | C17 | N2 | 178.4° | 0.0° |
O3 | C25 | C17 | H58 | 63.2° | 120.0° |
O3 | C25 | O4 | H62 | 0.0° | 0.0° |
C19 | C18 | C17 | H28 | 120.6° | 120.0° |
C19 | C18 | C17 | H29 | 120.6° | 119.9° |
C18 | C19 | C20 | C21 | 174.9° | 180.0° |
C18 | C19 | C20 | C24 | 176.2° | 179.8° |
C19 | C18 | C17 | C25 | 164.5° | 175.0° |
C18 | C19 | C24 | C23 | 175.1° | 179.9° |
C19 | C18 | C17 | N2 | 68.5° | 65.0° |
C18 | C19 | C20 | H23 | 5.1° | 0.0° |
C19 | C18 | H28 | H29 | 118.1° | 120.0° |
C19 | C18 | C17 | H58 | 48.4° | 55.0° |
C18 | C19 | C24 | H61 | 4.9° | 0.0° |
C17 | C18 | C19 | C20 | 124.4° | 89.8° |
C17 | C18 | C19 | C24 | 59.5° | 90.0° |
C18 | C17 | C25 | O4 | 129.9° | 60.0° |
C18 | C17 | C25 | N2 | 125.6° | 120.0° |
C18 | C17 | C25 | H58 | 116.0° | 120.0° |
C18 | C17 | N2 | H58 | 116.3° | 120.0° |
C18 | C17 | N2 | C16 | 154.7° | 155.0° |
C18 | C17 | N2 | H16 | 25.3° | 25.0° |
C17 | C18 | H28 | H29 | 118.1° | 120.0° |
C21 | C20 | C19 | H23 | 180.0° | 179.9° |
C20 | C21 | C22 | H24 | 180.0° | 179.9° |
C21 | C20 | C19 | C24 | 1.3° | 0.2° |
C20 | C21 | C22 | C23 | 0.4° | 0.3° |
C20 | C21 | C22 | H59 | 179.6° | 180.0° |
C19 | C20 | C21 | C22 | 0.6° | 0.1° |
C20 | C19 | C24 | C23 | 1.1° | 0.3° |
C19 | C20 | C21 | H24 | 179.4° | 180.0° |
C20 | C19 | C18 | H28 | 115.0° | 150.2° |
C20 | C19 | C18 | H29 | 3.8° | 30.2° |
C20 | C19 | C24 | H61 | 179.0° | 179.8° |
C21 | C22 | C23 | H59 | 180.0° | 179.8° |
C21 | C22 | C23 | C24 | 0.6° | 0.2° |
C22 | C21 | C20 | H23 | 179.4° | 180.0° |
C21 | C22 | C23 | H60 | 179.4° | 179.7° |
C19 | C24 | C23 | C22 | 0.1° | 0.1° |
C19 | C24 | C23 | H61 | 180.0° | 179.9° |
C24 | C19 | C20 | H23 | 178.7° | 179.7° |
C24 | C19 | C18 | H28 | 61.1° | 30.0° |
C24 | C19 | C18 | H29 | 179.9° | 150.0° |
C19 | C24 | C23 | H60 | 179.9° | 180.0° |
O4 | C25 | C17 | N2 | 4.3° | 180.0° |
O4 | C25 | C17 | H58 | 114.1° | 60.0° |
C25 | C17 | N2 | H58 | 117.9° | 119.9° |
C25 | C17 | N2 | C16 | 79.5° | 85.0° |
C25 | C17 | N2 | H16 | 100.5° | 95.0° |
C25 | C17 | C18 | H28 | 43.9° | 65.0° |
C25 | C17 | C18 | H29 | 74.9° | 55.0° |
C17 | C25 | O4 | H62 | 177.3° | 180.0° |
C22 | C23 | C24 | H60 | 180.0° | 179.9° |
C23 | C22 | C21 | H24 | 179.6° | 179.8° |
C22 | C23 | C24 | H61 | 179.9° | 180.0° |
C24 | C23 | C22 | H59 | 179.4° | 180.0° |
C17 | N2 | C16 | H16 | 180.0° | 180.0° |
C17 | N2 | C16 | O2 | 6.5° | 0.0° |
C17 | N2 | C16 | C14 | 173.4° | 180.0° |
N2 | C17 | C18 | H28 | 170.9° | 55.0° |
N2 | C17 | C18 | H29 | 52.1° | 175.0° |
N2 | C16 | O2 | C14 | 180.0° | 180.0° |
N2 | C16 | C14 | C15 | 124.2° | 73.0° |
N2 | C16 | C14 | C13 | 108.8° | 167.0° |
N2 | C16 | C14 | H38 | 9.1° | 47.0° |
C16 | N2 | C17 | H58 | 38.4° | 35.0° |
O2 | C16 | C14 | C15 | 55.8° | 107.1° |
O2 | C16 | C14 | C13 | 71.2° | 13.0° |
O2 | C16 | N2 | H16 | 173.5° | 180.0° |
O2 | C16 | C14 | H38 | 170.9° | 133.0° |
C16 | C14 | C15 | C13 | 125.3° | 120.0° |
C16 | C14 | C15 | H38 | 114.9° | 120.0° |
C16 | C14 | C13 | H38 | 118.0° | 120.0° |
C16 | C14 | C13 | C12 | 30.9° | 64.8° |
C16 | C14 | C13 | O5 | 170.0° | 175.3° |
C14 | C16 | N2 | H16 | 6.6° | 0.0° |
C16 | C14 | C13 | H22 | 79.7° | 55.3° |
C16 | C14 | C15 | H39 | 180.0° | 53.2° |
C16 | C14 | C15 | H40 | 60.0° | 173.3° |
C16 | C14 | C15 | H41 | 60.0° | 66.8° |
C10 | C11 | C12 | H34 | 119.2° | 118.3° |
C10 | C11 | C12 | H35 | 119.2° | 118.4° |
C11 | C10 | C9 | H36 | 119.7° | 118.1° |
C11 | C10 | C9 | H37 | 119.7° | 118.1° |
C10 | C11 | C12 | C13 | 102.8° | 141.6° |
C10 | C11 | C12 | N1 | 30.6° | 22.1° |
C11 | C10 | C9 | N1 | 10.9° | 37.0° |
C11 | C10 | C9 | H20 | 130.1° | 81.8° |
C11 | C10 | C9 | H21 | 108.2° | 155.8° |
C10 | C11 | C12 | H33 | 140.5° | 97.4° |
C10 | C11 | H34 | H35 | 122.4° | 123.2° |
C11 | C10 | H36 | H37 | 121.0° | 123.9° |
C11 | C12 | C13 | C14 | 66.2° | 67.7° |
C12 | C11 | C10 | C9 | 26.0° | 35.5° |
C11 | C12 | C13 | N1 | 126.6° | 117.9° |
C11 | C12 | C13 | H33 | 116.7° | 121.1° |
C11 | C12 | N1 | H33 | 109.4° | 119.5° |
C11 | C12 | C13 | O5 | 71.8° | 52.3° |
C11 | C12 | N1 | C9 | 25.2° | 1.1° |
C11 | C12 | N1 | C8 | 151.4° | 178.9° |
C11 | C12 | C13 | H22 | 176.6° | 172.3° |
C12 | C11 | H34 | H35 | 122.3° | 123.3° |
C12 | C11 | C10 | H36 | 93.6° | 153.6° |
C12 | C11 | C10 | H37 | 145.7° | 82.6° |
C15 | C14 | C13 | H38 | 120.0° | 120.0° |
C15 | C14 | C13 | C12 | 152.9° | 175.2° |
C15 | C14 | C13 | O5 | 68.0° | 55.2° |
C15 | C14 | C13 | H22 | 42.3° | 64.8° |
C14 | C15 | H39 | H40 | 120.0° | 120.0° |
C14 | C15 | H39 | H41 | 120.0° | 119.9° |
C14 | C15 | H40 | H41 | 120.0° | 119.9° |
C14 | C13 | O5 | C26 | 46.2° | 105.1° |
C14 | C13 | C12 | O5 | 138.1° | 120.0° |
C14 | C13 | C12 | H22 | 110.4° | 120.0° |
C14 | C13 | C12 | N1 | 167.2° | 174.5° |
C14 | C13 | O5 | H22 | 109.6° | 120.0° |
C14 | C13 | C12 | H33 | 50.5° | 53.4° |
C13 | C14 | C15 | H39 | 54.7° | 173.3° |
C13 | C14 | C15 | H40 | 65.3° | 66.7° |
C13 | C14 | C15 | H41 | 174.7° | 53.3° |
C10 | C9 | N1 | C12 | 9.4° | 24.1° |
C10 | C9 | N1 | H20 | 119.2° | 118.8° |
C10 | C9 | N1 | H21 | 119.1° | 118.9° |
C10 | C9 | N1 | C8 | 167.1° | 155.9° |
C10 | C9 | H20 | H21 | 122.5° | 122.4° |
C9 | C10 | C11 | H34 | 93.2° | 82.9° |
C9 | C10 | C11 | H35 | 145.2° | 153.9° |
C9 | C10 | H36 | H37 | 121.0° | 123.8° |
C26 | O5 | C13 | C12 | 93.1° | 134.9° |
C26 | O5 | C13 | H22 | 155.9° | 14.9° |
O5 | C26 | H30 | H31 | 120.0° | 120.0° |
O5 | C26 | H30 | H32 | 120.0° | 120.0° |
O5 | C26 | H31 | H32 | 120.0° | 120.0° |
C13 | C12 | N1 | H33 | 116.4° | 121.0° |
C12 | C13 | O5 | H22 | 111.1° | 120.0° |
C13 | C12 | N1 | C9 | 109.0° | 118.4° |
C13 | C12 | N1 | C8 | 74.4° | 61.6° |
C13 | C12 | C11 | H34 | 138.0° | 23.3° |
C13 | C12 | C11 | H35 | 16.4° | 100.0° |
C12 | C13 | C14 | H38 | 87.1° | 55.2° |
N1 | C12 | C13 | O5 | 54.7° | 65.5° |
C12 | N1 | C9 | C8 | 176.4° | 180.0° |
C12 | N1 | C8 | O1 | 4.8° | 0.0° |
C12 | N1 | C8 | C7 | 171.6° | 180.0° |
C12 | N1 | C9 | H20 | 109.8° | 94.7° |
C12 | N1 | C9 | H21 | 128.5° | 143.0° |
N1 | C12 | C13 | H22 | 56.8° | 54.4° |
N1 | C12 | C11 | H34 | 88.6° | 96.2° |
N1 | C12 | C11 | H35 | 149.8° | 140.5° |
C13 | O5 | C26 | H30 | 180.0° | 65.2° |
C13 | O5 | C26 | H31 | 60.0° | 174.8° |
C13 | O5 | C26 | H32 | 60.0° | 54.8° |
O5 | C13 | C12 | H33 | 171.4° | 173.4° |
O5 | C13 | C14 | H38 | 52.0° | 64.8° |
C9 | N1 | C8 | O1 | 171.3° | 180.0° |
C9 | N1 | C8 | C7 | 12.4° | 0.0° |
N1 | C9 | H20 | H21 | 122.5° | 122.3° |
C9 | N1 | C12 | H33 | 134.6° | 120.6° |
N1 | C9 | C10 | H36 | 108.7° | 155.1° |
N1 | C9 | C10 | H37 | 130.6° | 81.1° |
N1 | C8 | O1 | C7 | 176.4° | 180.0° |
N1 | C8 | C7 | C6 | 143.8° | 173.2° |
N1 | C8 | C7 | H17 | 23.5° | 53.3° |
N1 | C8 | C7 | H18 | 95.8° | 66.7° |
C8 | N1 | C9 | H20 | 73.8° | 85.3° |
C8 | N1 | C9 | H21 | 47.9° | 37.0° |
C8 | N1 | C12 | H33 | 42.0° | 59.4° |
O1 | C8 | C7 | C6 | 32.6° | 6.8° |
O1 | C8 | C7 | H17 | 152.9° | 126.8° |
O1 | C8 | C7 | H18 | 87.8° | 113.2° |
C8 | C7 | C6 | H17 | 120.3° | 120.0° |
C8 | C7 | C6 | H18 | 120.3° | 120.0° |
C8 | C7 | C6 | O6 | 81.0° | 171.8° |
C8 | C7 | C6 | C5 | 139.6° | 68.2° |
C8 | C7 | H17 | H18 | 119.0° | 120.0° |
C8 | C7 | C6 | H19 | 27.5° | 51.7° |
C7 | C6 | O6 | C5 | 144.5° | 120.0° |
C7 | C6 | O6 | H19 | 107.9° | 120.0° |
C7 | C6 | C5 | H19 | 112.4° | 120.0° |
C7 | C6 | O6 | C27 | 102.5° | 85.5° |
C7 | C6 | C5 | C3 | 5.8° | 53.6° |
C7 | C6 | C5 | N3 | 142.5° | 173.6° |
C6 | C7 | H17 | H18 | 119.0° | 120.0° |
C7 | C6 | C5 | H42 | 114.8° | 66.4° |
O6 | C6 | C5 | H19 | 108.6° | 120.0° |
O6 | C6 | C5 | C3 | 144.8° | 66.4° |
O6 | C6 | C5 | N3 | 3.5° | 53.6° |
O6 | C6 | C7 | H17 | 39.4° | 68.3° |
O6 | C6 | C7 | H18 | 158.7° | 51.8° |
O6 | C6 | C5 | H42 | 106.2° | 173.7° |
C6 | O6 | C27 | H55 | 180.0° | 55.1° |
C6 | O6 | C27 | H56 | 60.0° | 65.0° |
C6 | O6 | C27 | H57 | 60.0° | 175.0° |
C6 | C5 | C3 | C4 | 8.8° | 159.0° |
C5 | C6 | O6 | C27 | 113.0° | 154.5° |
C6 | C5 | C3 | N3 | 148.1° | 120.0° |
C6 | C5 | C3 | H42 | 109.0° | 120.0° |
C6 | C5 | N3 | H42 | 102.5° | 120.0° |
C6 | C5 | C3 | C2 | 129.4° | 39.0° |
C6 | C5 | N3 | C28 | 90.4° | 47.2° |
C6 | C5 | N3 | C29 | 85.6° | 132.7° |
C5 | C6 | C7 | H17 | 100.1° | 51.7° |
C5 | C6 | C7 | H18 | 19.3° | 171.8° |
C6 | C5 | C3 | H45 | 121.7° | 81.0° |
C4 | C3 | C5 | C2 | 138.1° | 120.0° |
C4 | C3 | C5 | H45 | 112.9° | 120.0° |
C4 | C3 | C5 | N3 | 139.3° | 39.0° |
C4 | C3 | C2 | H45 | 108.8° | 120.1° |
C4 | C3 | C2 | C1 | 117.8° | 68.5° |
C3 | C4 | H13 | H14 | 120.0° | 120.0° |
C3 | C4 | H13 | H15 | 120.0° | 120.0° |
C3 | C4 | H14 | H15 | 120.0° | 119.9° |
C4 | C3 | C5 | H42 | 117.8° | 81.0° |
C4 | C3 | C2 | H46 | 2.9° | 51.5° |
C4 | C3 | C2 | H47 | 121.5° | 171.5° |
C27 | O6 | C6 | H19 | 5.3° | 34.5° |
O6 | C27 | H55 | H56 | 120.0° | 120.1° |
O6 | C27 | H55 | H57 | 120.0° | 120.0° |
O6 | C27 | H56 | H57 | 120.0° | 120.0° |
C3 | C5 | N3 | H42 | 102.8° | 120.0° |
C5 | C3 | C2 | H45 | 108.6° | 120.0° |
C5 | C3 | C2 | C1 | 99.6° | 171.5° |
C3 | C5 | N3 | C28 | 114.9° | 72.8° |
C3 | C5 | N3 | C29 | 69.1° | 107.3° |
C5 | C3 | C4 | H13 | 180.0° | 60.0° |
C5 | C3 | C4 | H14 | 60.0° | 180.0° |
C5 | C3 | C4 | H15 | 60.0° | 60.1° |
C3 | C5 | C6 | H19 | 106.6° | 173.6° |
C5 | C3 | C2 | H46 | 139.7° | 68.5° |
C5 | C3 | C2 | H47 | 21.1° | 51.5° |
N3 | C5 | C3 | C2 | 82.6° | 81.0° |
C5 | N3 | C28 | C29 | 176.7° | 179.9° |
C5 | N3 | C29 | C30 | 9.4° | 175.1° |
C5 | N3 | C29 | O7 | 171.4° | 4.9° |
N3 | C5 | C6 | H19 | 105.1° | 66.4° |
N3 | C5 | C3 | H45 | 26.4° | 159.0° |
C5 | N3 | C28 | H52 | 180.0° | 88.6° |
C5 | N3 | C28 | H53 | 60.0° | 31.4° |
C5 | N3 | C28 | H54 | 60.0° | 151.4° |
C3 | C2 | C1 | H46 | 120.7° | 120.0° |
C3 | C2 | C1 | H47 | 120.7° | 120.0° |
C2 | C3 | C4 | H13 | 41.4° | 60.0° |
C2 | C3 | C4 | H14 | 161.4° | 60.1° |
C2 | C3 | C4 | H15 | 78.7° | 180.0° |
C2 | C3 | C5 | H42 | 20.3° | 159.0° |
C3 | C2 | H46 | H47 | 117.9° | 120.1° |
C3 | C2 | C1 | H48 | 180.0° | 180.0° |
C3 | C2 | C1 | H49 | 60.0° | 60.0° |
C3 | C2 | C1 | H50 | 60.0° | 60.0° |
C32 | C31 | C30 | C33 | 129.9° | 120.0° |
C32 | C31 | C30 | H51 | 114.9° | 120.0° |
C32 | C31 | C33 | H51 | 113.6° | 120.0° |
C32 | C31 | C30 | C29 | 68.4° | 179.0° |
C32 | C31 | C30 | N4 | 173.8° | 59.0° |
C32 | C31 | C33 | H4 | 180.0° | 65.2° |
C32 | C31 | C33 | H5 | 60.0° | 54.8° |
C32 | C31 | C33 | H6 | 60.0° | 174.8° |
C31 | C32 | H10 | H11 | 120.0° | 120.0° |
C31 | C32 | H10 | H12 | 120.0° | 120.0° |
C31 | C32 | H11 | H12 | 120.0° | 120.1° |
C32 | C31 | C30 | H43 | 53.4° | 61.0° |
C1 | C2 | C3 | H45 | 9.0° | 51.6° |
C1 | C2 | H46 | H47 | 117.8° | 120.0° |
C2 | C1 | H48 | H49 | 120.0° | 120.0° |
C2 | C1 | H48 | H50 | 120.0° | 120.0° |
C2 | C1 | H49 | H50 | 120.0° | 120.0° |
C28 | N3 | C29 | C30 | 174.9° | 4.9° |
C28 | N3 | C29 | O7 | 4.3° | 175.1° |
C28 | N3 | C5 | H42 | 12.1° | 167.2° |
N3 | C28 | H52 | H53 | 120.0° | 120.0° |
N3 | C28 | H52 | H54 | 120.0° | 119.9° |
N3 | C28 | H53 | H54 | 120.0° | 120.0° |
N3 | C29 | C30 | C31 | 115.7° | 94.5° |
N3 | C29 | C30 | O7 | 179.3° | 180.0° |
N3 | C29 | C30 | N4 | 124.2° | 145.4° |
C29 | N3 | C5 | H42 | 171.9° | 12.7° |
N3 | C29 | C30 | H43 | 6.0° | 25.4° |
C29 | N3 | C28 | H52 | 3.3° | 91.3° |
C29 | N3 | C28 | H53 | 123.3° | 148.6° |
C29 | N3 | C28 | H54 | 116.7° | 28.6° |
C30 | C31 | C33 | H51 | 115.0° | 120.0° |
C31 | C30 | C29 | N4 | 120.1° | 120.0° |
C31 | C30 | C29 | H43 | 121.6° | 120.0° |
C31 | C30 | N4 | H43 | 119.7° | 120.0° |
C31 | C30 | C29 | O7 | 65.1° | 85.5° |
C31 | C30 | N4 | C34 | 147.2° | 85.0° |
C30 | C31 | C33 | H4 | 48.7° | 54.8° |
C30 | C31 | C33 | H5 | 71.3° | 174.8° |
C30 | C31 | C33 | H6 | 168.7° | 65.2° |
C30 | C31 | C32 | H10 | 180.0° | 60.0° |
C30 | C31 | C32 | H11 | 60.0° | 180.0° |
C30 | C31 | C32 | H12 | 60.0° | 60.0° |
C31 | C30 | N4 | H44 | 32.7° | 95.0° |
C33 | C31 | C30 | C29 | 61.5° | 61.0° |
C33 | C31 | C30 | N4 | 56.2° | 179.0° |
C31 | C33 | H4 | H5 | 120.0° | 120.0° |
C31 | C33 | H4 | H6 | 120.0° | 120.0° |
C31 | C33 | H5 | H6 | 120.0° | 120.0° |
C33 | C31 | C32 | H10 | 48.1° | 180.0° |
C33 | C31 | C32 | H11 | 71.8° | 60.0° |
C33 | C31 | C32 | H12 | 168.1° | 60.1° |
C33 | C31 | C30 | H43 | 176.7° | 59.0° |
C29 | C30 | N4 | H43 | 117.5° | 120.0° |
C29 | C30 | N4 | C34 | 89.9° | 155.0° |
C29 | C30 | N4 | H44 | 90.1° | 25.0° |
C29 | C30 | C31 | H51 | 176.7° | 59.0° |
N4 | C30 | C29 | O7 | 55.0° | 34.5° |
C30 | N4 | C34 | O8 | 18.5° | 0.0° |
C30 | N4 | C34 | H44 | 180.0° | 180.0° |
C30 | N4 | C34 | C35 | 161.3° | 180.0° |
N4 | C30 | C31 | H51 | 58.9° | 61.0° |
O7 | C29 | C30 | H43 | 173.3° | 154.5° |
O8 | C34 | N4 | C35 | 179.9° | 180.0° |
O8 | C34 | C35 | N5 | 59.6° | 145.0° |
O8 | C34 | C35 | C36 | 60.2° | 25.0° |
O8 | C34 | C35 | C37 | 179.0° | 95.0° |
O8 | C34 | N4 | H44 | 161.4° | 180.0° |
N4 | C34 | C35 | N5 | 120.5° | 35.0° |
N4 | C34 | C35 | C36 | 119.7° | 155.0° |
N4 | C34 | C35 | C37 | 0.9° | 85.0° |
C34 | N4 | C30 | H43 | 27.6° | 35.0° |
C34 | C35 | N5 | C36 | 117.8° | 120.1° |
C34 | C35 | N5 | C37 | 123.2° | 119.9° |
C34 | C35 | C36 | C37 | 120.7° | 120.0° |
C34 | C35 | C36 | H1 | 180.0° | 180.0° |
C34 | C35 | C36 | H2 | 60.0° | 60.0° |
C34 | C35 | C36 | H3 | 60.0° | 60.0° |
C34 | C35 | C37 | H7 | 180.0° | 60.0° |
C34 | C35 | C37 | H8 | 60.0° | 60.0° |
C34 | C35 | C37 | H9 | 60.0° | 180.0° |
C34 | C35 | N5 | H25 | 180.0° | 60.0° |
C34 | C35 | N5 | H26 | 60.0° | 63.9° |
C35 | C34 | N4 | H44 | 18.7° | 0.0° |
N5 | C35 | C36 | C37 | 119.0° | 120.0° |
N5 | C35 | C36 | H1 | 59.7° | 59.9° |
N5 | C35 | C36 | H2 | 60.3° | 180.0° |
N5 | C35 | C36 | H3 | 179.6° | 60.0° |
N5 | C35 | C37 | H7 | 57.3° | 60.0° |
N5 | C35 | C37 | H8 | 177.3° | 180.0° |
N5 | C35 | C37 | H9 | 62.7° | 60.1° |
C35 | N5 | H25 | H26 | 120.0° | 124.0° |
C35 | C36 | H1 | H2 | 120.0° | 120.0° |
C35 | C36 | H1 | H3 | 120.0° | 119.9° |
C35 | C36 | H2 | H3 | 120.0° | 120.0° |
C36 | C35 | C37 | H7 | 62.4° | 180.0° |
C36 | C35 | C37 | H8 | 57.6° | 60.0° |
C36 | C35 | C37 | H9 | 177.6° | 60.0° |
C36 | C35 | N5 | H25 | 62.2° | 60.0° |
C36 | C35 | N5 | H26 | 177.8° | 176.0° |
C37 | C35 | C36 | H1 | 59.3° | 60.0° |
C37 | C35 | C36 | H2 | 179.3° | 60.0° |
C37 | C35 | C36 | H3 | 60.7° | 180.0° |
C35 | C37 | H7 | H8 | 120.0° | 120.0° |
C35 | C37 | H7 | H9 | 120.0° | 120.0° |
C35 | C37 | H8 | H9 | 120.0° | 120.0° |
C37 | C35 | N5 | H25 | 56.9° | 180.0° |
C37 | C35 | N5 | H26 | 63.2° | 56.0° |
H1 | C36 | H2 | H3 | 120.0° | 120.0° |
H4 | C33 | H5 | H6 | 120.0° | 120.0° |
H4 | C33 | C31 | H51 | 66.4° | 174.8° |
H5 | C33 | C31 | H51 | 173.6° | 65.2° |
H6 | C33 | C31 | H51 | 53.6° | 54.8° |
H7 | C37 | H8 | H9 | 120.0° | 120.0° |
H10 | C32 | H11 | H12 | 119.9° | 119.9° |
H10 | C32 | C31 | H51 | 65.3° | 60.0° |
H11 | C32 | C31 | H51 | 174.7° | 60.0° |
H12 | C32 | C31 | H51 | 54.7° | 179.9° |
H13 | C4 | H14 | H15 | 120.0° | 120.0° |
H13 | C4 | C3 | H45 | 67.4° | 180.0° |
H14 | C4 | C3 | H45 | 52.6° | 60.0° |
H15 | C4 | C3 | H45 | 172.6° | 60.0° |
H16 | N2 | C17 | H58 | 141.6° | 145.0° |
H17 | C7 | C6 | H19 | 147.8° | 171.7° |
H18 | C7 | C6 | H19 | 92.9° | 68.3° |
H19 | C6 | C5 | H42 | 2.4° | 53.6° |
H20 | C9 | C10 | H36 | 10.4° | 36.3° |
H20 | C9 | C10 | H37 | 110.3° | 160.1° |
H21 | C9 | C10 | H36 | 132.1° | 86.0° |
H21 | C9 | C10 | H37 | 11.5° | 37.7° |
H22 | C13 | C12 | H33 | 59.9° | 66.7° |
H22 | C13 | C14 | H38 | 162.3° | 175.2° |
H23 | C20 | C21 | H24 | 0.6° | 0.1° |
H24 | C21 | C22 | H59 | 0.4° | 0.0° |
H28 | C18 | C17 | H58 | 72.2° | 175.0° |
H29 | C18 | C17 | H58 | 169.0° | 64.9° |
H30 | C26 | H31 | H32 | 120.0° | 120.0° |
H33 | C12 | C11 | H34 | 21.3° | 144.3° |
H33 | C12 | C11 | H35 | 100.3° | 21.0° |
H34 | C11 | C10 | H36 | 147.2° | 35.2° |
H34 | C11 | C10 | H37 | 26.5° | 159.0° |
H35 | C11 | C10 | H36 | 25.5° | 88.0° |
H35 | C11 | C10 | H37 | 95.2° | 35.8° |
H38 | C14 | C15 | H39 | 65.1° | 66.8° |
H38 | C14 | C15 | H40 | 174.9° | 53.3° |
H38 | C14 | C15 | H41 | 54.9° | 173.3° |
H39 | C15 | H40 | H41 | 120.0° | 120.1° |
H42 | C5 | C3 | H45 | 129.3° | 39.0° |
H43 | C30 | N4 | H44 | 152.4° | 145.0° |
H43 | C30 | C31 | H51 | 61.6° | 179.0° |
H45 | C3 | C2 | H46 | 111.7° | 171.5° |
H45 | C3 | C2 | H47 | 129.7° | 68.4° |
H46 | C2 | C1 | H48 | 59.3° | 60.0° |
H46 | C2 | C1 | H49 | 179.3° | 180.0° |
H46 | C2 | C1 | H50 | 60.7° | 60.0° |
H47 | C2 | C1 | H48 | 59.3° | 60.0° |
H47 | C2 | C1 | H49 | 60.7° | 60.0° |
H47 | C2 | C1 | H50 | 179.3° | NaN° |
H48 | C1 | H49 | H50 | 120.0° | 120.0° |
H52 | C28 | H53 | H54 | 120.0° | 120.1° |
H55 | C27 | H56 | H57 | 120.0° | 119.9° |
H59 | C22 | C23 | H60 | 0.6° | 0.1° |
H60 | C23 | C24 | H61 | 0.1° | 0.1° |