PRD_000809
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 0.00Å | |
C1 | C2 | sing | 1.51Å | 0.00Å | |
C2 | H1 | sing | 1.09Å | 0.00Å | |
C2 | H2 | sing | 1.09Å | 0.00Å | |
C2 | H3 | sing | 1.09Å | 0.00Å | |
N1 | C3 | sing | 1.47Å | 0.00Å | |
N1 | H4 | sing | 0.97Å | 0.00Å | |
C3 | C4 | sing | 1.51Å | 0.00Å | |
C3 | C5 | sing | 1.53Å | 0.00Å | |
C3 | H5 | sing | 1.09Å | 0.00Å | |
C4 | O2 | doub | 1.21Å | 0.00Å | |
C5 | C6 | sing | 1.53Å | 0.00Å | |
C5 | H6 | sing | 1.09Å | 0.00Å | |
C5 | H7 | sing | 1.09Å | 0.00Å | |
C6 | C7 | sing | 1.53Å | 0.00Å | |
C6 | C8 | sing | 1.53Å | 0.00Å | |
C6 | H8 | sing | 1.09Å | 0.00Å | |
C7 | H9 | sing | 1.09Å | 0.00Å | |
C7 | H10 | sing | 1.09Å | 0.00Å | |
C7 | H11 | sing | 1.09Å | 0.00Å | |
C8 | H12 | sing | 1.09Å | 0.00Å | |
C8 | H13 | sing | 1.09Å | 0.00Å | |
C8 | H14 | sing | 1.09Å | 0.00Å | |
N2 | C9 | sing | 1.47Å | 0.00Å | |
N2 | H15 | sing | 0.97Å | 0.00Å | |
C9 | C10 | sing | 1.51Å | 0.00Å | |
C9 | C11 | sing | 1.53Å | 0.00Å | |
C9 | H16 | sing | 1.09Å | 0.00Å | |
C10 | O3 | doub | 1.21Å | 0.00Å | |
C11 | C12 | sing | 1.51Å | 0.00Å | |
C11 | H17 | sing | 1.09Å | 0.00Å | |
C11 | H18 | sing | 1.09Å | 0.00Å | |
C12 | O4 | doub | 1.21Å | 0.00Å | |
C12 | O5 | sing | 1.34Å | 0.00Å | |
O5 | H19 | sing | 0.97Å | 0.00Å | |
N3 | C13 | sing | 1.47Å | 1.46Å | |
N3 | C17 | sing | 1.48Å | 1.47Å | |
C13 | C14 | sing | 1.51Å | 1.54Å | |
C13 | C15 | sing | 1.54Å | 1.54Å | |
C13 | H20 | sing | 1.09Å | 1.10Å | |
C14 | O6 | doub | 1.21Å | 1.23Å | |
C15 | C16 | sing | 1.55Å | 1.49Å | |
C15 | H21 | sing | 1.09Å | 1.10Å | |
C15 | H22 | sing | 1.09Å | 1.10Å | |
C16 | C17 | sing | 1.55Å | 1.50Å | |
C16 | H23 | sing | 1.09Å | 1.10Å | |
C16 | H24 | sing | 1.09Å | 1.10Å | |
C17 | H25 | sing | 1.09Å | 1.10Å | |
C17 | H26 | sing | 1.09Å | 1.10Å | |
N4 | C18 | sing | 1.47Å | 1.47Å | |
N4 | C22 | sing | 1.47Å | 1.47Å | |
C18 | C19 | sing | 1.51Å | 1.53Å | |
C18 | C20 | sing | 1.54Å | 1.53Å | |
C18 | H27 | sing | 1.09Å | 1.10Å | |
C19 | O7 | doub | 1.21Å | 1.23Å | |
C20 | C21 | sing | 1.55Å | 1.48Å | |
C20 | H28 | sing | 1.09Å | 1.10Å | |
C20 | H29 | sing | 1.09Å | 1.10Å | |
C21 | C22 | sing | 1.55Å | 1.48Å | |
C21 | H30 | sing | 1.09Å | 1.10Å | |
C21 | H31 | sing | 1.09Å | 1.10Å | |
C22 | H32 | sing | 1.09Å | 1.10Å | |
C22 | H33 | sing | 1.09Å | 1.10Å | |
N5 | C23 | sing | 1.47Å | 1.47Å | |
N5 | H34 | sing | 0.97Å | 1.00Å | |
C23 | C24 | sing | 1.51Å | 1.53Å | |
C23 | C25 | sing | 1.53Å | 1.53Å | |
C23 | H35 | sing | 1.09Å | 1.10Å | |
C24 | O8 | doub | 1.21Å | 1.23Å | |
C25 | C26 | sing | 1.53Å | 1.54Å | |
C25 | H36 | sing | 1.09Å | 1.10Å | |
C25 | H37 | sing | 1.09Å | 1.10Å | |
C26 | C27 | sing | 1.53Å | 1.53Å | |
C26 | C28 | sing | 1.53Å | 1.52Å | |
C26 | H38 | sing | 1.09Å | 1.10Å | |
C27 | H39 | sing | 1.09Å | 1.10Å | |
C27 | H40 | sing | 1.09Å | 1.10Å | |
C27 | H41 | sing | 1.09Å | 1.10Å | |
C28 | H42 | sing | 1.09Å | 1.10Å | |
C28 | H43 | sing | 1.09Å | 1.10Å | |
C28 | H44 | sing | 1.09Å | 1.10Å | |
N6 | C29 | sing | 1.47Å | 1.46Å | |
N6 | H45 | sing | 0.97Å | 1.00Å | |
C29 | C30 | sing | 1.51Å | 1.52Å | |
C29 | C31 | sing | 1.53Å | 1.54Å | |
C29 | H46 | sing | 1.09Å | 1.10Å | |
C30 | O9 | doub | 1.21Å | 1.23Å | |
C31 | C32 | sing | 1.51Å | 1.50Å | |
C31 | H47 | sing | 1.09Å | 1.10Å | |
C31 | H48 | sing | 1.09Å | 1.10Å | |
C32 | N7 | sing | 1.34Å | 1.38Å | Aromatic |
C32 | C33 | doub | 1.35Å | 1.36Å | Aromatic |
N7 | C34 | doub | 1.30Å | 1.32Å | Aromatic |
N7 | H49 | sing | 0.97Å | 1.00Å | |
C33 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
C33 | H50 | sing | 1.08Å | 1.08Å | |
C34 | N8 | sing | 1.35Å | 1.32Å | Aromatic |
C34 | H51 | sing | 1.08Å | 1.08Å | |
N8 | H52 | sing | 0.97Å | 1.00Å | |
N9 | C35 | sing | 1.46Å | 1.46Å | |
N9 | H53 | sing | 0.97Å | 1.00Å | |
C35 | C36 | sing | 1.51Å | 1.53Å | |
C35 | C37 | sing | 1.53Å | 1.54Å | |
C35 | H54 | sing | 1.09Å | 1.10Å | |
C36 | O10 | doub | 1.21Å | 1.23Å | |
C37 | O11 | sing | 1.43Å | 1.42Å | |
C37 | H55 | sing | 1.09Å | 1.10Å | |
C37 | H56 | sing | 1.09Å | 1.10Å | |
O11 | H57 | sing | 0.97Å | 0.95Å | |
N10 | C38 | sing | 1.47Å | 1.47Å | |
N10 | H58 | sing | 0.97Å | 1.00Å | |
C38 | C39 | sing | 1.53Å | 1.53Å | |
C38 | C41 | sing | 1.51Å | 1.50Å | |
C38 | H59 | sing | 1.09Å | 1.10Å | |
C39 | C40 | sing | 1.53Å | 1.53Å | |
C39 | O12 | sing | 1.43Å | 1.43Å | |
C39 | H60 | sing | 1.09Å | 1.10Å | |
C40 | H61 | sing | 1.09Å | 1.10Å | |
C40 | H62 | sing | 1.09Å | 1.10Å | |
C40 | H63 | sing | 1.09Å | 1.10Å | |
O12 | P1 | sing | 1.61Å | 1.62Å | |
P1 | O13 | doub | 1.48Å | 1.50Å | |
P1 | O14 | sing | 1.61Å | 1.51Å | |
P1 | O15 | sing | 1.61Å | 1.51Å | |
O14 | H64 | sing | 0.97Å | 0.95Å | |
O15 | H65 | sing | 0.97Å | 0.95Å | |
C41 | O16 | doub | 1.21Å | 1.24Å | |
N11 | C42 | sing | 1.46Å | 1.46Å | |
N11 | H66 | sing | 0.97Å | 1.00Å | |
C42 | C43 | sing | 1.51Å | 1.53Å | |
C42 | C44 | sing | 1.53Å | 1.52Å | |
C42 | H67 | sing | 1.09Å | 1.10Å | |
C43 | O17 | doub | 1.21Å | 1.23Å | |
C44 | H68 | sing | 1.09Å | 1.10Å | |
C44 | H69 | sing | 1.09Å | 1.10Å | |
C44 | H70 | sing | 1.09Å | 1.10Å | |
N12 | H71 | sing | 0.97Å | 1.00Å | |
N12 | H72 | sing | 0.97Å | 1.00Å | |
C1 | N1 | sing | 1.35Å | 0.00Å | |
C4 | N2 | sing | 1.35Å | 0.00Å | |
C10 | N3 | sing | 1.35Å | 26.78Å | |
C14 | N4 | sing | 1.35Å | 1.35Å | |
C19 | N5 | sing | 1.35Å | 1.33Å | |
C24 | N6 | sing | 1.35Å | 1.33Å | |
C30 | N9 | sing | 1.35Å | 1.33Å | |
C36 | N10 | sing | 1.35Å | 1.33Å | |
C41 | N11 | sing | 1.35Å | 1.33Å | |
C43 | N12 | sing | 1.35Å | 1.26Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 90.0° | 120.0° |
O1 | C1 | N1 | 90.0° | 120.0° |
C1 | C2 | H1 | 90.0° | 109.5° |
C1 | C2 | H2 | 90.0° | 109.5° |
C1 | C2 | H3 | 90.0° | 109.5° |
C2 | C1 | N1 | 90.0° | 120.0° |
H1 | C2 | H2 | 90.0° | 109.4° |
H1 | C2 | H3 | 90.0° | 109.4° |
H2 | C2 | H3 | 90.0° | 109.4° |
C3 | N1 | H4 | 90.0° | 120.0° |
N1 | C3 | C4 | 90.0° | 109.5° |
N1 | C3 | C5 | 90.0° | 109.5° |
N1 | C3 | H5 | 90.0° | 109.5° |
C3 | N1 | C1 | 90.0° | 120.0° |
H4 | N1 | C1 | 90.0° | 120.0° |
C4 | C3 | C5 | 90.0° | 109.5° |
C4 | C3 | H5 | 90.0° | 109.5° |
C3 | C4 | O2 | 90.0° | 120.0° |
C3 | C4 | N2 | 90.0° | 120.0° |
C5 | C3 | H5 | 90.0° | 109.5° |
C3 | C5 | C6 | 90.0° | 109.5° |
C3 | C5 | H6 | 90.0° | 109.4° |
C3 | C5 | H7 | 90.0° | 109.4° |
O2 | C4 | N2 | 90.0° | 120.0° |
C6 | C5 | H6 | 90.0° | 109.5° |
C6 | C5 | H7 | 90.0° | 109.5° |
C5 | C6 | C7 | 90.0° | 109.4° |
C5 | C6 | C8 | 90.0° | 109.5° |
C5 | C6 | H8 | 90.0° | 109.5° |
H6 | C5 | H7 | 90.0° | 109.5° |
C7 | C6 | C8 | 90.0° | 109.5° |
C7 | C6 | H8 | 90.0° | 109.4° |
C6 | C7 | H9 | 90.0° | 109.4° |
C6 | C7 | H10 | 90.0° | 109.5° |
C6 | C7 | H11 | 90.0° | 109.5° |
C8 | C6 | H8 | 90.0° | 109.5° |
C6 | C8 | H12 | 90.0° | 109.5° |
C6 | C8 | H13 | 90.0° | 109.4° |
C6 | C8 | H14 | 90.0° | 109.4° |
H9 | C7 | H10 | 90.0° | 109.4° |
H9 | C7 | H11 | 90.0° | 109.5° |
H10 | C7 | H11 | 90.0° | 109.5° |
H12 | C8 | H13 | 90.0° | 109.5° |
H12 | C8 | H14 | 90.0° | 109.5° |
H13 | C8 | H14 | 90.0° | 109.4° |
C9 | N2 | H15 | 90.0° | 120.0° |
N2 | C9 | C10 | 90.0° | 109.5° |
N2 | C9 | C11 | 90.0° | 109.5° |
N2 | C9 | H16 | 90.0° | 109.5° |
C9 | N2 | C4 | 90.0° | 120.0° |
H15 | N2 | C4 | 90.0° | 120.0° |
C10 | C9 | C11 | 90.0° | 109.5° |
C10 | C9 | H16 | 90.0° | 109.5° |
C9 | C10 | O3 | 90.0° | 120.0° |
C9 | C10 | N3 | 90.0° | 120.0° |
C11 | C9 | H16 | 90.0° | 109.4° |
C9 | C11 | C12 | 90.0° | 109.5° |
C9 | C11 | H17 | 90.0° | 109.5° |
C9 | C11 | H18 | 90.0° | 109.5° |
O3 | C10 | N3 | 90.0° | 119.9° |
C12 | C11 | H17 | 90.0° | 109.5° |
C12 | C11 | H18 | 90.0° | 109.5° |
C11 | C12 | O4 | 90.0° | 120.0° |
C11 | C12 | O5 | 90.0° | 120.0° |
H17 | C11 | H18 | 90.0° | 109.5° |
O4 | C12 | O5 | 90.0° | 120.0° |
C12 | O5 | H19 | 90.0° | 117.0° |
C13 | N3 | C17 | 112.2° | 108.7° |
N3 | C13 | C14 | 112.0° | 109.9° |
N3 | C13 | C15 | 103.1° | 107.3° |
N3 | C13 | H20 | 110.8° | 109.9° |
C13 | N3 | C10 | 28.4° | 125.7° |
N3 | C17 | C16 | 102.9° | 104.7° |
N3 | C17 | H25 | 111.1° | 110.4° |
N3 | C17 | H26 | 111.1° | 110.3° |
C17 | N3 | C10 | 102.8° | 125.6° |
C14 | C13 | C15 | 111.4° | 109.9° |
C14 | C13 | H20 | 109.8° | 109.9° |
C13 | C14 | O6 | 119.7° | 120.0° |
C13 | C14 | N4 | 117.6° | 120.0° |
C15 | C13 | H20 | 109.7° | 110.0° |
C13 | C15 | C16 | 104.9° | 102.9° |
C13 | C15 | H21 | 110.6° | 110.7° |
C13 | C15 | H22 | 110.6° | 110.7° |
O6 | C14 | N4 | 122.6° | 120.0° |
C16 | C15 | H21 | 110.6° | 110.7° |
C16 | C15 | H22 | 110.6° | 110.7° |
C15 | C16 | C17 | 104.9° | 101.5° |
C15 | C16 | H23 | 110.6° | 111.0° |
C15 | C16 | H24 | 110.6° | 111.0° |
H21 | C15 | H22 | 109.5° | 110.8° |
C17 | C16 | H23 | 110.6° | 111.2° |
C17 | C16 | H24 | 110.6° | 110.9° |
C16 | C17 | H25 | 111.1° | 110.5° |
C16 | C17 | H26 | 111.1° | 110.4° |
H23 | C16 | H24 | 109.5° | 110.9° |
H25 | C17 | H26 | 109.5° | 110.4° |
C18 | N4 | C22 | 111.8° | 108.7° |
N4 | C18 | C19 | 113.9° | 109.9° |
N4 | C18 | C20 | 103.5° | 107.3° |
N4 | C18 | H27 | 110.7° | 109.9° |
C18 | N4 | C14 | 122.6° | 125.6° |
N4 | C22 | C21 | 103.0° | 104.7° |
N4 | C22 | H32 | 111.1° | 110.4° |
N4 | C22 | H33 | 111.1° | 110.4° |
C22 | N4 | C14 | 125.5° | 125.7° |
C19 | C18 | C20 | 109.0° | 109.8° |
C19 | C18 | H27 | 109.8° | 109.9° |
C18 | C19 | O7 | 120.3° | 120.0° |
C18 | C19 | N5 | 115.9° | 120.0° |
C20 | C18 | H27 | 109.7° | 110.0° |
C18 | C20 | C21 | 105.9° | 102.9° |
C18 | C20 | H28 | 110.4° | 110.8° |
C18 | C20 | H29 | 110.3° | 110.7° |
O7 | C19 | N5 | 123.8° | 120.0° |
C21 | C20 | H28 | 110.3° | 110.7° |
C21 | C20 | H29 | 110.4° | 110.7° |
C20 | C21 | C22 | 106.6° | 101.5° |
C20 | C21 | H30 | 110.2° | 111.0° |
C20 | C21 | H31 | 110.2° | 111.0° |
H28 | C20 | H29 | 109.5° | 110.8° |
C22 | C21 | H30 | 110.2° | 111.2° |
C22 | C21 | H31 | 110.2° | 110.9° |
C21 | C22 | H32 | 111.0° | 110.5° |
C21 | C22 | H33 | 111.1° | 110.3° |
H30 | C21 | H31 | 109.5° | 110.9° |
H32 | C22 | H33 | 109.4° | 110.4° |
C23 | N5 | H34 | 118.5° | 120.0° |
N5 | C23 | C24 | 113.4° | 109.5° |
N5 | C23 | C25 | 109.9° | 109.5° |
N5 | C23 | H35 | 108.2° | 109.5° |
C23 | N5 | C19 | 123.0° | 120.0° |
H34 | N5 | C19 | 118.5° | 120.0° |
C24 | C23 | C25 | 110.2° | 109.5° |
C24 | C23 | H35 | 107.4° | 109.5° |
C23 | C24 | O8 | 120.4° | 120.0° |
C23 | C24 | N6 | 117.1° | 120.0° |
C25 | C23 | H35 | 107.4° | 109.5° |
C23 | C25 | C26 | 119.4° | 109.5° |
C23 | C25 | H36 | 107.0° | 109.4° |
C23 | C25 | H37 | 106.9° | 109.5° |
O8 | C24 | N6 | 122.5° | 120.0° |
C26 | C25 | H36 | 106.9° | 109.5° |
C26 | C25 | H37 | 107.0° | 109.5° |
C25 | C26 | C27 | 114.3° | 109.5° |
C25 | C26 | C28 | 110.2° | 109.4° |
C25 | C26 | H38 | 106.8° | 109.5° |
H36 | C25 | H37 | 109.5° | 109.4° |
C27 | C26 | C28 | 111.4° | 109.4° |
C27 | C26 | H38 | 106.8° | 109.5° |
C26 | C27 | H39 | 109.5° | 109.5° |
C26 | C27 | H40 | 109.5° | 109.5° |
C26 | C27 | H41 | 109.5° | 109.4° |
C28 | C26 | H38 | 106.9° | 109.5° |
C26 | C28 | H42 | 109.5° | 109.5° |
C26 | C28 | H43 | 109.5° | 109.5° |
C26 | C28 | H44 | 109.5° | 109.5° |
H39 | C27 | H40 | 109.5° | 109.5° |
H39 | C27 | H41 | 109.4° | 109.5° |
H40 | C27 | H41 | 109.4° | 109.4° |
H42 | C28 | H43 | 109.4° | 109.5° |
H42 | C28 | H44 | 109.4° | 109.5° |
H43 | C28 | H44 | 109.5° | 109.4° |
C29 | N6 | H45 | 119.4° | 120.0° |
N6 | C29 | C30 | 112.7° | 109.5° |
N6 | C29 | C31 | 111.7° | 109.5° |
N6 | C29 | H46 | 107.6° | 109.4° |
C29 | N6 | C24 | 121.3° | 120.0° |
H45 | N6 | C24 | 119.3° | 120.0° |
C30 | C29 | C31 | 110.7° | 109.5° |
C30 | C29 | H46 | 107.0° | 109.5° |
C29 | C30 | O9 | 120.8° | 120.0° |
C29 | C30 | N9 | 115.8° | 120.0° |
C31 | C29 | H46 | 106.8° | 109.5° |
C29 | C31 | C32 | 114.2° | 109.5° |
C29 | C31 | H47 | 108.3° | 109.4° |
C29 | C31 | H48 | 108.3° | 109.5° |
O9 | C30 | N9 | 123.4° | 120.0° |
C32 | C31 | H47 | 108.3° | 109.5° |
C32 | C31 | H48 | 108.3° | 109.5° |
C31 | C32 | N7 | 122.9° | 126.0° |
C31 | C32 | C33 | 131.1° | 126.0° |
H47 | C31 | H48 | 109.5° | 109.5° |
N7 | C32 | C33 | 106.0° | 108.0° |
C32 | N7 | C34 | 109.5° | 109.2° |
C32 | N7 | H49 | 125.2° | 125.4° |
C32 | C33 | N8 | 107.2° | 106.8° |
C32 | C33 | H50 | 126.4° | 126.5° |
C34 | N7 | H49 | 125.3° | 125.4° |
N7 | C34 | N8 | 108.3° | 108.7° |
N7 | C34 | H51 | 125.9° | 125.7° |
N8 | C33 | H50 | 126.4° | 126.6° |
C33 | N8 | C34 | 109.0° | 107.2° |
C33 | N8 | H52 | 125.5° | 126.4° |
N8 | C34 | H51 | 125.8° | 125.6° |
C34 | N8 | H52 | 125.6° | 126.4° |
C35 | N9 | H53 | 118.9° | 120.0° |
N9 | C35 | C36 | 110.4° | 109.5° |
N9 | C35 | C37 | 110.8° | 109.5° |
N9 | C35 | H54 | 108.7° | 109.4° |
C35 | N9 | C30 | 122.1° | 120.0° |
H53 | N9 | C30 | 118.9° | 120.0° |
C36 | C35 | C37 | 111.1° | 109.5° |
C36 | C35 | H54 | 107.9° | 109.5° |
C35 | C36 | O10 | 120.4° | 120.0° |
C35 | C36 | N10 | 116.5° | 120.0° |
C37 | C35 | H54 | 107.8° | 109.5° |
C35 | C37 | O11 | 112.3° | 109.5° |
C35 | C37 | H55 | 108.8° | 109.4° |
C35 | C37 | H56 | 108.7° | 109.4° |
O10 | C36 | N10 | 123.1° | 120.0° |
O11 | C37 | H55 | 108.8° | 109.5° |
O11 | C37 | H56 | 108.8° | 109.5° |
C37 | O11 | H57 | 109.5° | 114.0° |
H55 | C37 | H56 | 109.5° | 109.5° |
C38 | N10 | H58 | 119.2° | 120.0° |
N10 | C38 | C39 | 110.0° | 109.5° |
N10 | C38 | C41 | 112.8° | 109.5° |
N10 | C38 | H59 | 108.0° | 109.4° |
C38 | N10 | C36 | 121.7° | 120.0° |
H58 | N10 | C36 | 119.1° | 120.0° |
C39 | C38 | C41 | 111.1° | 109.5° |
C39 | C38 | H59 | 107.2° | 109.5° |
C38 | C39 | C40 | 112.1° | 109.5° |
C38 | C39 | O12 | 107.9° | 109.5° |
C38 | C39 | H60 | 108.8° | 109.5° |
C41 | C38 | H59 | 107.5° | 109.5° |
C38 | C41 | O16 | 121.3° | 120.0° |
C38 | C41 | N11 | 115.0° | 120.0° |
C40 | C39 | O12 | 109.0° | 109.5° |
C40 | C39 | H60 | 108.8° | 109.5° |
C39 | C40 | H61 | 109.5° | 109.5° |
C39 | C40 | H62 | 109.4° | 109.5° |
C39 | C40 | H63 | 109.5° | 109.5° |
O12 | C39 | H60 | 110.2° | 109.5° |
C39 | O12 | P1 | 123.0° | 123.0° |
H61 | C40 | H62 | 109.5° | 109.5° |
H61 | C40 | H63 | 109.5° | 109.5° |
H62 | C40 | H63 | 109.5° | 109.4° |
O12 | P1 | O13 | 104.8° | 109.5° |
O12 | P1 | O14 | 106.2° | 109.5° |
O12 | P1 | O15 | 103.5° | 109.5° |
O13 | P1 | O14 | 113.1° | 109.5° |
O13 | P1 | O15 | 114.0° | 109.5° |
O14 | P1 | O15 | 113.9° | 109.4° |
P1 | O14 | H64 | 109.5° | 114.1° |
P1 | O15 | H65 | 109.5° | 114.0° |
O16 | C41 | N11 | 123.7° | 120.0° |
C42 | N11 | H66 | 118.9° | 120.1° |
N11 | C42 | C43 | 111.0° | 109.5° |
N11 | C42 | C44 | 110.4° | 109.5° |
N11 | C42 | H67 | 108.9° | 109.5° |
C42 | N11 | C41 | 122.2° | 120.0° |
H66 | N11 | C41 | 118.9° | 119.9° |
C43 | C42 | C44 | 110.3° | 109.5° |
C43 | C42 | H67 | 108.1° | 109.4° |
C42 | C43 | O17 | 120.9° | 120.0° |
C42 | C43 | N12 | 118.0° | 120.0° |
C44 | C42 | H67 | 108.1° | 109.5° |
C42 | C44 | H68 | 109.5° | 109.5° |
C42 | C44 | H69 | 109.4° | 109.5° |
C42 | C44 | H70 | 109.4° | 109.5° |
O17 | C43 | N12 | 120.9° | 120.0° |
H68 | C44 | H69 | 109.5° | 109.5° |
H68 | C44 | H70 | 109.5° | 109.4° |
H69 | C44 | H70 | 109.5° | 109.4° |
H71 | N12 | H72 | 120.0° | 120.0° |
H71 | N12 | C43 | 120.0° | 120.0° |
H72 | N12 | C43 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | N1 | 90.0° | 179.6° |
O1 | C1 | C2 | H1 | 90.0° | 89.9° |
O1 | C1 | C2 | H2 | 90.0° | 150.0° |
O1 | C1 | C2 | H3 | 90.0° | 30.0° |
O1 | C1 | N1 | C3 | 90.0° | 5.0° |
O1 | C1 | N1 | H4 | 90.0° | 174.9° |
C1 | C2 | H1 | H2 | 90.0° | 120.1° |
C1 | C2 | H1 | H3 | 90.0° | 120.0° |
C1 | C2 | H2 | H3 | 90.0° | 120.0° |
C2 | C1 | N1 | C3 | 90.0° | 174.7° |
C2 | C1 | N1 | H4 | 90.0° | 5.4° |
H1 | C2 | H2 | H3 | 90.0° | 119.9° |
H1 | C2 | C1 | N1 | 90.0° | 89.7° |
H2 | C2 | C1 | N1 | 90.0° | 30.3° |
H3 | C2 | C1 | N1 | 90.0° | 150.3° |
C3 | N1 | H4 | C1 | 90.0° | 179.9° |
N1 | C3 | C4 | C5 | 90.0° | 120.0° |
N1 | C3 | C4 | H5 | 90.0° | 120.0° |
N1 | C3 | C5 | H5 | 90.0° | 120.0° |
N1 | C3 | C4 | O2 | 90.0° | 2.4° |
N1 | C3 | C5 | C6 | 90.0° | 53.1° |
N1 | C3 | C5 | H6 | 90.0° | 66.9° |
N1 | C3 | C5 | H7 | 90.0° | 173.1° |
N1 | C3 | C4 | N2 | 90.0° | 177.7° |
H4 | N1 | C3 | C4 | 90.0° | 22.3° |
H4 | N1 | C3 | C5 | 90.0° | 97.7° |
H4 | N1 | C3 | H5 | 90.0° | 142.3° |
C4 | C3 | C5 | H5 | 90.0° | 120.0° |
C3 | C4 | O2 | N2 | 90.0° | 179.9° |
C4 | C3 | C5 | C6 | 90.0° | 66.9° |
C4 | C3 | C5 | H6 | 90.0° | 173.1° |
C4 | C3 | C5 | H7 | 90.0° | 53.1° |
C3 | C4 | N2 | C9 | 90.0° | 175.6° |
C3 | C4 | N2 | H15 | 90.0° | 4.4° |
C4 | C3 | N1 | C1 | 90.0° | 157.6° |
C5 | C3 | C4 | O2 | 90.0° | 117.6° |
C3 | C5 | C6 | H6 | 90.0° | 120.0° |
C3 | C5 | C6 | H7 | 90.0° | 120.0° |
C3 | C5 | H6 | H7 | 90.0° | 119.9° |
C3 | C5 | C6 | C7 | 90.0° | 172.2° |
C3 | C5 | C6 | C8 | 90.0° | 67.8° |
C3 | C5 | C6 | H8 | 90.0° | 52.2° |
C5 | C3 | N1 | C1 | 90.0° | 82.4° |
C5 | C3 | C4 | N2 | 90.0° | 62.3° |
H5 | C3 | C4 | O2 | 90.0° | 122.4° |
H5 | C3 | C5 | C6 | 90.0° | 173.1° |
H5 | C3 | C5 | H6 | 90.0° | 53.1° |
H5 | C3 | C5 | H7 | 90.0° | 66.8° |
H5 | C3 | N1 | C1 | 90.0° | 37.6° |
H5 | C3 | C4 | N2 | 90.0° | 57.7° |
O2 | C4 | N2 | C9 | 90.0° | 4.3° |
O2 | C4 | N2 | H15 | 90.0° | 175.6° |
C6 | C5 | H6 | H7 | 90.0° | 120.1° |
C5 | C6 | C7 | C8 | 90.0° | 120.0° |
C5 | C6 | C7 | H8 | 90.0° | 120.0° |
C5 | C6 | C8 | H8 | 90.0° | 120.1° |
C5 | C6 | C7 | H9 | 90.0° | 60.1° |
C5 | C6 | C7 | H10 | 90.0° | 180.0° |
C5 | C6 | C7 | H11 | 90.0° | 60.0° |
C5 | C6 | C8 | H12 | 90.0° | 75.1° |
C5 | C6 | C8 | H13 | 90.0° | 164.9° |
C5 | C6 | C8 | H14 | 90.0° | 45.0° |
H6 | C5 | C6 | C7 | 90.0° | 52.2° |
H6 | C5 | C6 | C8 | 90.0° | 172.2° |
H6 | C5 | C6 | H8 | 90.0° | 67.7° |
H7 | C5 | C6 | C7 | 90.0° | 67.9° |
H7 | C5 | C6 | C8 | 90.0° | 52.2° |
H7 | C5 | C6 | H8 | 90.0° | 172.2° |
C7 | C6 | C8 | H8 | 90.0° | 120.0° |
C6 | C7 | H9 | H10 | 90.0° | 119.9° |
C6 | C7 | H9 | H11 | 90.0° | 120.1° |
C6 | C7 | H10 | H11 | 90.0° | 120.0° |
C7 | C6 | C8 | H12 | 90.0° | 164.9° |
C7 | C6 | C8 | H13 | 90.0° | 44.9° |
C7 | C6 | C8 | H14 | 90.0° | 75.0° |
C8 | C6 | C7 | H9 | 90.0° | 60.0° |
C8 | C6 | C7 | H10 | 90.0° | 59.9° |
C8 | C6 | C7 | H11 | 90.0° | 180.0° |
C6 | C8 | H12 | H13 | 90.0° | 120.0° |
C6 | C8 | H12 | H14 | 90.0° | 120.0° |
C6 | C8 | H13 | H14 | 90.0° | 119.9° |
H8 | C6 | C7 | H9 | 90.0° | 180.0° |
H8 | C6 | C7 | H10 | 90.0° | 60.0° |
H8 | C6 | C7 | H11 | 90.0° | 60.0° |
H8 | C6 | C8 | H12 | 90.0° | 45.0° |
H8 | C6 | C8 | H13 | 90.0° | 75.0° |
H8 | C6 | C8 | H14 | 90.0° | 165.0° |
H9 | C7 | H10 | H11 | 90.0° | 120.0° |
H12 | C8 | H13 | H14 | 90.0° | 120.1° |
C9 | N2 | H15 | C4 | 90.0° | 180.0° |
N2 | C9 | C10 | C11 | 90.0° | 120.0° |
N2 | C9 | C10 | H16 | 90.0° | 120.0° |
N2 | C9 | C11 | H16 | 90.0° | 120.0° |
N2 | C9 | C10 | O3 | 90.0° | 0.0° |
N2 | C9 | C11 | C12 | 90.0° | 63.9° |
N2 | C9 | C11 | H17 | 90.0° | 176.2° |
N2 | C9 | C11 | H18 | 90.0° | 56.1° |
N2 | C9 | C10 | N3 | 90.0° | 180.0° |
H15 | N2 | C9 | C10 | 90.0° | 58.7° |
H15 | N2 | C9 | C11 | 90.0° | 61.3° |
H15 | N2 | C9 | H16 | 90.0° | 178.8° |
C10 | C9 | C11 | H16 | 90.0° | 120.0° |
C9 | C10 | O3 | N3 | 90.0° | 180.0° |
C10 | C9 | C11 | C12 | 90.0° | 176.1° |
C10 | C9 | C11 | H17 | 90.0° | 56.1° |
C10 | C9 | C11 | H18 | 90.0° | 63.9° |
C9 | C10 | N3 | C13 | 90.0° | 180.0° |
C9 | C10 | N3 | C17 | 90.0° | 0.3° |
C10 | C9 | N2 | C4 | 90.0° | 121.3° |
C11 | C9 | C10 | O3 | 90.0° | 120.0° |
C9 | C11 | C12 | H17 | 90.0° | 120.0° |
C9 | C11 | C12 | H18 | 90.0° | 120.0° |
C9 | C11 | H17 | H18 | 90.0° | 120.0° |
C9 | C11 | C12 | O4 | 90.0° | 6.2° |
C9 | C11 | C12 | O5 | 90.0° | 173.8° |
C11 | C9 | N2 | C4 | 90.0° | 118.7° |
C11 | C9 | C10 | N3 | 90.0° | 60.0° |
H16 | C9 | C10 | O3 | 90.0° | 120.0° |
H16 | C9 | C11 | C12 | 90.0° | 56.2° |
H16 | C9 | C11 | H17 | 90.0° | 63.8° |
H16 | C9 | C11 | H18 | 90.0° | 176.1° |
H16 | C9 | N2 | C4 | 90.0° | 1.3° |
H16 | C9 | C10 | N3 | 90.0° | 60.0° |
O3 | C10 | N3 | C13 | 90.0° | 0.0° |
O3 | C10 | N3 | C17 | 90.0° | 179.7° |
C12 | C11 | H17 | H18 | 90.0° | 120.0° |
C11 | C12 | O4 | O5 | 90.0° | 180.0° |
C11 | C12 | O5 | H19 | 90.0° | 180.0° |
H17 | C11 | C12 | O4 | 90.0° | 113.8° |
H17 | C11 | C12 | O5 | 90.0° | 66.2° |
H18 | C11 | C12 | O4 | 90.0° | 126.2° |
H18 | C11 | C12 | O5 | 90.0° | 53.8° |
O4 | C12 | O5 | H19 | 90.0° | 0.1° |
C13 | N3 | C17 | C10 | 28.1° | 179.7° |
N3 | C13 | C14 | C15 | 114.9° | 117.8° |
N3 | C13 | C14 | H20 | 123.5° | 121.0° |
N3 | C13 | C15 | H20 | 118.1° | 119.5° |
N3 | C13 | C14 | O6 | 8.9° | 0.0° |
N3 | C13 | C15 | C16 | 23.2° | 22.2° |
N3 | C13 | C15 | H21 | 96.1° | 140.5° |
N3 | C13 | C15 | H22 | 142.5° | 96.2° |
C13 | N3 | C17 | C16 | 17.5° | 24.4° |
C13 | N3 | C17 | H25 | 136.5° | 94.5° |
C13 | N3 | C17 | H26 | 101.4° | 143.2° |
N3 | C13 | C14 | N4 | 169.9° | 180.0° |
C17 | N3 | C13 | C14 | 123.2° | 120.7° |
C17 | N3 | C13 | C15 | 3.3° | 1.3° |
C17 | N3 | C13 | H20 | 114.0° | 118.3° |
N3 | C17 | C16 | C15 | 31.8° | 37.3° |
N3 | C17 | C16 | H25 | 119.0° | 118.8° |
N3 | C17 | C16 | H26 | 119.0° | 118.7° |
N3 | C17 | C16 | H23 | 151.1° | 80.8° |
N3 | C17 | C16 | H24 | 87.5° | 155.3° |
N3 | C17 | H25 | H26 | 123.0° | 122.2° |
C14 | C13 | C15 | H20 | 121.7° | 121.1° |
C13 | C14 | O6 | N4 | 178.8° | 180.0° |
C14 | C13 | C15 | C16 | 143.5° | 97.2° |
C14 | C13 | C15 | H21 | 24.2° | 21.1° |
C14 | C13 | C15 | H22 | 97.3° | 144.4° |
C13 | C14 | N4 | C18 | 177.6° | 180.0° |
C13 | C14 | N4 | C22 | 0.3° | 0.3° |
C14 | C13 | N3 | C10 | 47.8° | 59.6° |
C15 | C13 | C14 | O6 | 105.9° | 117.8° |
C13 | C15 | C16 | H21 | 119.3° | 118.3° |
C13 | C15 | C16 | H22 | 119.3° | 118.4° |
C13 | C15 | H21 | H22 | 122.1° | 123.2° |
C13 | C15 | C16 | C17 | 34.6° | 35.7° |
C13 | C15 | C16 | H23 | 153.9° | 82.6° |
C13 | C15 | C16 | H24 | 84.7° | 153.6° |
C15 | C13 | N3 | C10 | 72.0° | 179.0° |
C15 | C13 | C14 | N4 | 75.2° | 62.2° |
H20 | C13 | C14 | O6 | 132.4° | 121.0° |
H20 | C13 | C15 | C16 | 94.8° | 141.7° |
H20 | C13 | C15 | H21 | 145.9° | 100.0° |
H20 | C13 | C15 | H22 | 24.4° | 23.3° |
H20 | C13 | N3 | C10 | 170.7° | 61.4° |
H20 | C13 | C14 | N4 | 46.4° | 58.9° |
O6 | C14 | N4 | C18 | 1.2° | 0.0° |
O6 | C14 | N4 | C22 | 178.5° | 179.7° |
C16 | C15 | H21 | H22 | 122.1° | 123.3° |
C15 | C16 | C17 | H23 | 119.3° | 118.1° |
C15 | C16 | C17 | H24 | 119.3° | 118.0° |
C15 | C16 | H23 | H24 | 122.1° | 123.9° |
C15 | C16 | C17 | H25 | 150.8° | 81.5° |
C15 | C16 | C17 | H26 | 87.2° | 156.0° |
H21 | C15 | C16 | C17 | 84.7° | 154.0° |
H21 | C15 | C16 | H23 | 34.6° | 35.7° |
H21 | C15 | C16 | H24 | 156.1° | 88.1° |
H22 | C15 | C16 | C17 | 153.9° | 82.7° |
H22 | C15 | C16 | H23 | 86.8° | 159.1° |
H22 | C15 | C16 | H24 | 34.6° | 35.3° |
C17 | C16 | H23 | H24 | 122.1° | 123.9° |
C16 | C17 | H25 | H26 | 123.0° | 122.4° |
C16 | C17 | N3 | C10 | 45.7° | 155.9° |
H23 | C16 | C17 | H25 | 90.0° | 160.4° |
H23 | C16 | C17 | H26 | 32.1° | 37.9° |
H24 | C16 | C17 | H25 | 31.5° | 36.5° |
H24 | C16 | C17 | H26 | 153.5° | 85.9° |
H25 | C17 | N3 | C10 | 164.6° | 85.2° |
H26 | C17 | N3 | C10 | 73.3° | 37.1° |
C18 | N4 | C22 | C14 | 177.6° | 179.8° |
N4 | C18 | C19 | C20 | 115.0° | 117.8° |
N4 | C18 | C19 | H27 | 124.7° | 121.0° |
N4 | C18 | C20 | H27 | 118.1° | 119.5° |
N4 | C18 | C19 | O7 | 26.6° | 0.0° |
N4 | C18 | C20 | C21 | 14.9° | 22.2° |
N4 | C18 | C20 | H28 | 104.5° | 140.5° |
N4 | C18 | C20 | H29 | 134.4° | 96.1° |
C18 | N4 | C22 | C21 | 20.9° | 24.4° |
C18 | N4 | C22 | H32 | 139.9° | 94.5° |
C18 | N4 | C22 | H33 | 98.1° | 143.2° |
N4 | C18 | C19 | N5 | 154.7° | 179.9° |
C22 | N4 | C18 | C19 | 114.3° | 120.7° |
C22 | N4 | C18 | C20 | 3.9° | 1.3° |
C22 | N4 | C18 | H27 | 121.4° | 118.3° |
N4 | C22 | C21 | C20 | 29.9° | 37.3° |
N4 | C22 | C21 | H32 | 119.0° | 118.9° |
N4 | C22 | C21 | H33 | 119.0° | 118.8° |
N4 | C22 | C21 | H30 | 149.5° | 80.8° |
N4 | C22 | C21 | H31 | 89.6° | 155.3° |
N4 | C22 | H32 | H33 | 123.0° | 122.3° |
C19 | C18 | C20 | H27 | 120.3° | 121.1° |
C18 | C19 | O7 | N5 | 178.6° | 179.9° |
C19 | C18 | C20 | C21 | 136.5° | 97.3° |
C19 | C18 | C20 | H28 | 17.0° | 21.1° |
C19 | C18 | C20 | H29 | 104.1° | 144.4° |
C18 | C19 | N5 | C23 | 179.1° | 180.0° |
C18 | C19 | N5 | H34 | 0.9° | 0.0° |
C19 | C18 | N4 | C14 | 68.0° | 59.5° |
C20 | C18 | C19 | O7 | 88.4° | 117.9° |
C18 | C20 | C21 | H28 | 119.5° | 118.4° |
C18 | C20 | C21 | H29 | 119.4° | 118.4° |
C18 | C20 | H28 | H29 | 121.6° | 123.3° |
C18 | C20 | C21 | C22 | 28.4° | 35.7° |
C18 | C20 | C21 | H30 | 148.0° | 82.6° |
C18 | C20 | C21 | H31 | 91.1° | 153.6° |
C20 | C18 | N4 | C14 | 173.8° | 178.9° |
C20 | C18 | C19 | N5 | 90.3° | 62.2° |
H27 | C18 | C19 | O7 | 151.3° | 121.0° |
H27 | C18 | C20 | C21 | 103.2° | 141.7° |
H27 | C18 | C20 | H28 | 137.4° | 100.0° |
H27 | C18 | C20 | H29 | 16.2° | 23.4° |
H27 | C18 | N4 | C14 | 56.3° | 61.5° |
H27 | C18 | C19 | N5 | 30.0° | 58.9° |
O7 | C19 | N5 | C23 | 2.3° | 0.1° |
O7 | C19 | N5 | H34 | 177.7° | 179.9° |
C21 | C20 | H28 | H29 | 121.6° | 123.2° |
C20 | C21 | C22 | H30 | 119.6° | 118.1° |
C20 | C21 | C22 | H31 | 119.5° | 118.0° |
C20 | C21 | H30 | H31 | 121.3° | 123.8° |
C20 | C21 | C22 | H32 | 148.9° | 81.6° |
C20 | C21 | C22 | H33 | 89.1° | 156.1° |
H28 | C20 | C21 | C22 | 91.0° | 154.0° |
H28 | C20 | C21 | H30 | 28.5° | 35.8° |
H28 | C20 | C21 | H31 | 149.4° | 88.0° |
H29 | C20 | C21 | C22 | 147.8° | 82.7° |
H29 | C20 | C21 | H30 | 92.6° | 159.0° |
H29 | C20 | C21 | H31 | 28.3° | 35.2° |
C22 | C21 | H30 | H31 | 121.3° | 124.0° |
C21 | C22 | H32 | H33 | 123.0° | 122.3° |
C21 | C22 | N4 | C14 | 156.7° | 155.8° |
H30 | C21 | C22 | H32 | 91.5° | 160.3° |
H30 | C21 | C22 | H33 | 30.5° | 38.0° |
H31 | C21 | C22 | H32 | 29.4° | 36.4° |
H31 | C21 | C22 | H33 | 151.4° | 86.0° |
H32 | C22 | N4 | C14 | 37.7° | 85.3° |
H33 | C22 | N4 | C14 | 84.3° | 37.1° |
C23 | N5 | H34 | C19 | 180.0° | 180.0° |
N5 | C23 | C24 | C25 | 123.7° | 120.0° |
N5 | C23 | C24 | H35 | 119.5° | 120.0° |
N5 | C23 | C25 | H35 | 117.6° | 120.0° |
N5 | C23 | C24 | O8 | 178.4° | 0.0° |
N5 | C23 | C25 | C26 | 96.5° | 65.0° |
N5 | C23 | C25 | H36 | 24.9° | 55.0° |
N5 | C23 | C25 | H37 | 142.1° | 174.9° |
N5 | C23 | C24 | N6 | 0.9° | 180.0° |
H34 | N5 | C23 | C24 | 81.9° | 25.0° |
H34 | N5 | C23 | C25 | 42.0° | 95.0° |
H34 | N5 | C23 | H35 | 159.1° | 145.0° |
C24 | C23 | C25 | H35 | 116.8° | 120.0° |
C23 | C24 | O8 | N6 | 179.3° | 180.0° |
C24 | C23 | C25 | C26 | 137.8° | 175.0° |
C24 | C23 | C25 | H36 | 100.8° | 65.0° |
C24 | C23 | C25 | H37 | 16.4° | 55.0° |
C23 | C24 | N6 | C29 | 179.1° | 180.0° |
C23 | C24 | N6 | H45 | 1.0° | 0.1° |
C24 | C23 | N5 | C19 | 98.1° | 154.9° |
C25 | C23 | C24 | O8 | 54.7° | 120.0° |
C23 | C25 | C26 | H36 | 121.4° | 120.0° |
C23 | C25 | C26 | H37 | 121.4° | 120.1° |
C23 | C25 | H36 | H37 | 115.5° | 120.0° |
C23 | C25 | C26 | C27 | 29.0° | 175.0° |
C23 | C25 | C26 | C28 | 155.3° | 65.1° |
C23 | C25 | C26 | H38 | 88.9° | 54.9° |
C25 | C23 | N5 | C19 | 138.0° | 85.1° |
C25 | C23 | C24 | N6 | 124.6° | 60.0° |
H35 | C23 | C24 | O8 | 62.1° | 120.0° |
H35 | C23 | C25 | C26 | 21.1° | 55.1° |
H35 | C23 | C25 | H36 | 142.5° | 175.0° |
H35 | C23 | C25 | H37 | 100.3° | 65.0° |
H35 | C23 | N5 | C19 | 20.9° | 34.9° |
H35 | C23 | C24 | N6 | 118.6° | 60.0° |
O8 | C24 | N6 | C29 | 1.6° | 0.0° |
O8 | C24 | N6 | H45 | 178.4° | 180.0° |
C26 | C25 | H36 | H37 | 115.5° | 120.0° |
C25 | C26 | C27 | C28 | 125.7° | 119.9° |
C25 | C26 | C27 | H38 | 117.8° | 120.1° |
C25 | C26 | C28 | H38 | 115.7° | 120.0° |
C25 | C26 | C27 | H39 | 180.0° | 59.9° |
C25 | C26 | C27 | H40 | 60.0° | 180.0° |
C25 | C26 | C27 | H41 | 60.0° | 60.1° |
C25 | C26 | C28 | H42 | 180.0° | 180.0° |
C25 | C26 | C28 | H43 | 60.0° | 59.9° |
C25 | C26 | C28 | H44 | 60.0° | 60.0° |
H36 | C25 | C26 | C27 | 92.4° | 55.1° |
H36 | C25 | C26 | C28 | 33.9° | 175.0° |
H36 | C25 | C26 | H38 | 149.7° | 65.0° |
H37 | C25 | C26 | C27 | 150.4° | 64.9° |
H37 | C25 | C26 | C28 | 83.2° | 55.0° |
H37 | C25 | C26 | H38 | 32.5° | 175.0° |
C27 | C26 | C28 | H38 | 116.4° | 120.0° |
C26 | C27 | H39 | H40 | 120.0° | 120.0° |
C26 | C27 | H39 | H41 | 120.0° | 120.0° |
C26 | C27 | H40 | H41 | 120.0° | 119.9° |
C27 | C26 | C28 | H42 | 52.1° | 60.0° |
C27 | C26 | C28 | H43 | 67.9° | 60.0° |
C27 | C26 | C28 | H44 | 172.0° | 180.0° |
C28 | C26 | C27 | H39 | 54.3° | 60.0° |
C28 | C26 | C27 | H40 | 174.3° | 60.1° |
C28 | C26 | C27 | H41 | 65.7° | 180.0° |
C26 | C28 | H42 | H43 | 120.0° | 120.1° |
C26 | C28 | H42 | H44 | 120.0° | 120.0° |
C26 | C28 | H43 | H44 | 120.0° | 120.0° |
H38 | C26 | C27 | H39 | 62.2° | 180.0° |
H38 | C26 | C27 | H40 | 57.9° | 59.9° |
H38 | C26 | C27 | H41 | 177.8° | 60.0° |
H38 | C26 | C28 | H42 | 64.3° | 60.0° |
H38 | C26 | C28 | H43 | 175.7° | 180.0° |
H38 | C26 | C28 | H44 | 55.6° | 60.0° |
H39 | C27 | H40 | H41 | 120.0° | 120.0° |
H42 | C28 | H43 | H44 | 120.0° | 120.0° |
C29 | N6 | H45 | C24 | 180.0° | 179.9° |
N6 | C29 | C30 | C31 | 125.9° | 120.0° |
N6 | C29 | C30 | H46 | 118.1° | 119.9° |
N6 | C29 | C31 | H46 | 117.5° | 119.9° |
N6 | C29 | C30 | O9 | 20.7° | 0.0° |
N6 | C29 | C31 | C32 | 58.0° | 65.0° |
N6 | C29 | C31 | H47 | 178.7° | 55.0° |
N6 | C29 | C31 | H48 | 62.7° | 175.0° |
N6 | C29 | C30 | N9 | 159.4° | 180.0° |
H45 | N6 | C29 | C30 | 24.0° | 25.0° |
H45 | N6 | C29 | C31 | 101.4° | 95.0° |
H45 | N6 | C29 | H46 | 141.7° | 145.0° |
C30 | C29 | C31 | H46 | 116.1° | 120.0° |
C29 | C30 | O9 | N9 | 179.9° | 179.9° |
C30 | C29 | C31 | C32 | 68.4° | 175.0° |
C30 | C29 | C31 | H47 | 52.3° | 65.0° |
C30 | C29 | C31 | H48 | 170.9° | 55.0° |
C29 | C30 | N9 | C35 | 174.8° | 180.0° |
C29 | C30 | N9 | H53 | 5.2° | 0.0° |
C30 | C29 | N6 | C24 | 156.0° | 155.0° |
C31 | C29 | C30 | O9 | 105.2° | 120.0° |
C29 | C31 | C32 | H47 | 120.7° | 120.0° |
C29 | C31 | C32 | H48 | 120.7° | 120.0° |
C29 | C31 | H47 | H48 | 117.8° | 120.0° |
C29 | C31 | C32 | N7 | 75.3° | 95.0° |
C29 | C31 | C32 | C33 | 105.8° | 85.3° |
C31 | C29 | N6 | C24 | 78.6° | 84.9° |
C31 | C29 | C30 | N9 | 74.7° | 59.9° |
H46 | C29 | C30 | O9 | 138.8° | 120.0° |
H46 | C29 | C31 | C32 | 175.5° | 54.9° |
H46 | C29 | C31 | H47 | 63.8° | 175.0° |
H46 | C29 | C31 | H48 | 54.8° | 65.1° |
H46 | C29 | N6 | C24 | 38.3° | 35.0° |
H46 | C29 | C30 | N9 | 41.3° | 60.1° |
O9 | C30 | N9 | C35 | 5.1° | 0.1° |
O9 | C30 | N9 | H53 | 174.9° | 180.0° |
C32 | C31 | H47 | H48 | 117.8° | 120.0° |
C31 | C32 | N7 | C33 | 179.1° | 179.8° |
C31 | C32 | N7 | C34 | 179.7° | 180.0° |
C31 | C32 | N7 | H49 | 0.2° | 0.0° |
C31 | C32 | C33 | N8 | 179.5° | 180.0° |
C31 | C32 | C33 | H50 | 0.5° | 0.0° |
H47 | C31 | C32 | N7 | 45.4° | 25.0° |
H47 | C31 | C32 | C33 | 133.5° | 154.7° |
H48 | C31 | C32 | N7 | 164.0° | 145.0° |
H48 | C31 | C32 | C33 | 14.9° | 34.7° |
C32 | N7 | C34 | H49 | 180.0° | 180.0° |
N7 | C32 | C33 | N8 | 0.5° | 0.2° |
N7 | C32 | C33 | H50 | 179.5° | 179.8° |
C32 | N7 | C34 | N8 | 0.4° | 0.1° |
C32 | N7 | C34 | H51 | 179.6° | 180.0° |
C33 | C32 | N7 | C34 | 0.6° | 0.2° |
C33 | C32 | N7 | H49 | 179.4° | 179.8° |
C32 | C33 | N8 | H50 | 180.0° | 180.0° |
C32 | C33 | N8 | C34 | 0.3° | 0.1° |
C32 | C33 | N8 | H52 | 179.7° | 179.9° |
N7 | C34 | N8 | C33 | 0.1° | 0.0° |
N7 | C34 | N8 | H51 | 180.0° | 179.9° |
N7 | C34 | N8 | H52 | 179.9° | 179.8° |
H49 | N7 | C34 | N8 | 179.5° | 179.9° |
H49 | N7 | C34 | H51 | 0.4° | 0.0° |
C33 | N8 | C34 | H52 | 180.0° | 179.8° |
C33 | N8 | C34 | H51 | 179.9° | 179.8° |
H50 | C33 | N8 | C34 | 179.8° | 179.8° |
H50 | C33 | N8 | H52 | 0.3° | 0.0° |
H51 | C34 | N8 | H52 | 0.1° | 0.1° |
C35 | N9 | H53 | C30 | 180.0° | 180.0° |
N9 | C35 | C36 | C37 | 123.4° | 120.0° |
N9 | C35 | C36 | H54 | 118.7° | 119.9° |
N9 | C35 | C37 | H54 | 118.9° | 120.0° |
N9 | C35 | C36 | O10 | 0.5° | 0.0° |
N9 | C35 | C37 | O11 | 57.9° | 65.0° |
N9 | C35 | C37 | H55 | 178.3° | 175.0° |
N9 | C35 | C37 | H56 | 62.6° | 55.0° |
N9 | C35 | C36 | N10 | 178.7° | 180.0° |
H53 | N9 | C35 | C36 | 112.6° | 25.0° |
H53 | N9 | C35 | C37 | 10.9° | 95.0° |
H53 | N9 | C35 | H54 | 129.2° | 145.0° |
C36 | C35 | C37 | H54 | 118.0° | 120.0° |
C35 | C36 | O10 | N10 | 179.1° | 180.0° |
C36 | C35 | C37 | O11 | 65.2° | 55.0° |
C36 | C35 | C37 | H55 | 55.2° | 65.0° |
C36 | C35 | C37 | H56 | 174.4° | 175.0° |
C35 | C36 | N10 | C38 | 174.0° | 180.0° |
C35 | C36 | N10 | H58 | 6.0° | 0.0° |
C36 | C35 | N9 | C30 | 67.4° | 155.0° |
C37 | C35 | C36 | O10 | 122.9° | 120.0° |
C35 | C37 | O11 | H55 | 120.4° | 120.0° |
C35 | C37 | O11 | H56 | 120.4° | 120.0° |
C35 | C37 | H55 | H56 | 118.7° | 120.0° |
C35 | C37 | O11 | H57 | 180.0° | 180.0° |
C37 | C35 | N9 | C30 | 169.1° | 84.9° |
C37 | C35 | C36 | N10 | 58.0° | 60.0° |
H54 | C35 | C36 | O10 | 119.2° | 120.0° |
H54 | C35 | C37 | O11 | 176.8° | 175.0° |
H54 | C35 | C37 | H55 | 62.8° | 55.0° |
H54 | C35 | C37 | H56 | 56.3° | 65.0° |
H54 | C35 | N9 | C30 | 50.8° | 35.1° |
H54 | C35 | C36 | N10 | 60.0° | 60.0° |
O10 | C36 | N10 | C38 | 5.1° | 0.0° |
O10 | C36 | N10 | H58 | 174.9° | 180.0° |
O11 | C37 | H55 | H56 | 118.7° | 120.1° |
H55 | C37 | O11 | H57 | 59.6° | 60.0° |
H56 | C37 | O11 | H57 | 59.6° | 60.0° |
C38 | N10 | H58 | C36 | 180.0° | 180.0° |
N10 | C38 | C39 | C41 | 125.6° | 120.0° |
N10 | C38 | C39 | H59 | 117.2° | 120.0° |
N10 | C38 | C41 | H59 | 118.9° | 120.0° |
N10 | C38 | C39 | C40 | 178.0° | 61.9° |
N10 | C38 | C39 | O12 | 57.9° | 58.2° |
N10 | C38 | C39 | H60 | 61.7° | 178.2° |
N10 | C38 | C41 | O16 | 57.0° | 13.8° |
N10 | C38 | C41 | N11 | 122.3° | 166.2° |
H58 | N10 | C38 | C39 | 1.8° | 95.0° |
H58 | N10 | C38 | C41 | 122.8° | 25.0° |
H58 | N10 | C38 | H59 | 118.5° | 145.0° |
C39 | C38 | C41 | H59 | 117.0° | 120.0° |
C38 | C39 | C40 | O12 | 119.4° | 120.0° |
C38 | C39 | C40 | H60 | 120.4° | 120.0° |
C38 | C39 | O12 | H60 | 118.7° | 120.0° |
C38 | C39 | C40 | H61 | 180.0° | 65.9° |
C38 | C39 | C40 | H62 | 60.0° | 174.1° |
C38 | C39 | C40 | H63 | 60.0° | 54.2° |
C38 | C39 | O12 | P1 | 111.2° | 120.0° |
C39 | C38 | C41 | O16 | 67.0° | 106.2° |
C39 | C38 | N10 | C36 | 178.2° | 85.0° |
C39 | C38 | C41 | N11 | 113.6° | 73.8° |
C41 | C38 | C39 | C40 | 56.4° | 178.1° |
C41 | C38 | C39 | O12 | 176.5° | 61.8° |
C41 | C38 | C39 | H60 | 64.0° | 58.2° |
C38 | C41 | O16 | N11 | 179.3° | 180.0° |
C38 | C41 | N11 | C42 | 175.2° | 174.4° |
C38 | C41 | N11 | H66 | 4.8° | 5.6° |
C41 | C38 | N10 | C36 | 57.1° | 155.0° |
H59 | C38 | C39 | C40 | 60.8° | 58.1° |
H59 | C38 | C39 | O12 | 59.2° | 178.1° |
H59 | C38 | C39 | H60 | 178.8° | 61.9° |
H59 | C38 | C41 | O16 | 175.9° | 133.7° |
H59 | C38 | N10 | C36 | 61.6° | 35.0° |
H59 | C38 | C41 | N11 | 3.4° | 46.2° |
C40 | C39 | O12 | H60 | 119.3° | 120.0° |
C39 | C40 | H61 | H62 | 120.0° | 120.0° |
C39 | C40 | H61 | H63 | 120.0° | 120.0° |
C39 | C40 | H62 | H63 | 120.0° | 120.0° |
C40 | C39 | O12 | P1 | 126.9° | 120.0° |
O12 | C39 | C40 | H61 | 60.6° | 54.2° |
O12 | C39 | C40 | H62 | 179.4° | 65.8° |
O12 | C39 | C40 | H63 | 59.4° | 174.2° |
C39 | O12 | P1 | O13 | 53.2° | 55.0° |
C39 | O12 | P1 | O14 | 66.8° | 175.0° |
C39 | O12 | P1 | O15 | 172.9° | 65.0° |
H60 | C39 | C40 | H61 | 59.6° | 174.2° |
H60 | C39 | C40 | H62 | 60.4° | 54.2° |
H60 | C39 | C40 | H63 | 179.6° | 65.8° |
H60 | C39 | O12 | P1 | 7.6° | 0.0° |
H61 | C40 | H62 | H63 | 120.0° | 120.0° |
O12 | P1 | O13 | O14 | 115.3° | 120.0° |
O12 | P1 | O13 | O15 | 112.5° | 120.0° |
O12 | P1 | O14 | O15 | 113.3° | 120.0° |
O12 | P1 | O14 | H64 | 114.4° | 180.0° |
O12 | P1 | O15 | H65 | 113.2° | 59.9° |
O13 | P1 | O14 | O15 | 132.3° | 120.0° |
O13 | P1 | O14 | H64 | 0.0° | 60.0° |
O13 | P1 | O15 | H65 | 0.0° | 180.0° |
O14 | P1 | O15 | H65 | 131.9° | 60.1° |
O15 | P1 | O14 | H64 | 132.3° | 59.9° |
O16 | C41 | N11 | C42 | 5.4° | 5.7° |
O16 | C41 | N11 | H66 | 174.6° | 174.4° |
C42 | N11 | H66 | C41 | 180.0° | 179.9° |
N11 | C42 | C43 | C44 | 122.7° | 120.0° |
N11 | C42 | C43 | H67 | 119.4° | 120.0° |
N11 | C42 | C44 | H67 | 119.1° | 120.1° |
N11 | C42 | C43 | O17 | 8.8° | 0.0° |
N11 | C42 | C44 | H68 | 180.0° | 179.9° |
N11 | C42 | C44 | H69 | 60.0° | 60.0° |
N11 | C42 | C44 | H70 | 60.0° | 60.0° |
N11 | C42 | C43 | N12 | 165.6° | 180.0° |
H66 | N11 | C42 | C43 | 80.4° | 25.0° |
H66 | N11 | C42 | C44 | 42.2° | 95.0° |
H66 | N11 | C42 | H67 | 160.7° | 144.9° |
C43 | C42 | C44 | H67 | 117.9° | 120.0° |
C42 | C43 | O17 | N12 | 174.3° | 180.0° |
C43 | C42 | C44 | H68 | 57.0° | 60.0° |
C43 | C42 | C44 | H69 | 177.0° | 180.0° |
C43 | C42 | C44 | H70 | 63.0° | 60.0° |
C42 | C43 | N12 | H71 | 174.5° | 0.0° |
C42 | C43 | N12 | H72 | 5.6° | 180.0° |
C43 | C42 | N11 | C41 | 99.6° | 155.0° |
C44 | C42 | C43 | O17 | 113.9° | 120.0° |
C42 | C44 | H68 | H69 | 120.0° | 120.1° |
C42 | C44 | H68 | H70 | 120.0° | 120.0° |
C42 | C44 | H69 | H70 | 120.0° | 120.0° |
C44 | C42 | N11 | C41 | 137.8° | 85.0° |
C44 | C42 | C43 | N12 | 71.7° | 60.0° |
H67 | C42 | C43 | O17 | 128.2° | 120.0° |
H67 | C42 | C44 | H68 | 60.9° | 60.0° |
H67 | C42 | C44 | H69 | 59.1° | 60.0° |
H67 | C42 | C44 | H70 | 179.0° | 180.0° |
H67 | C42 | N11 | C41 | 19.3° | 35.0° |
H67 | C42 | C43 | N12 | 46.3° | 60.0° |
O17 | C43 | N12 | H71 | 0.0° | 180.0° |
O17 | C43 | N12 | H72 | 180.0° | 0.1° |
H68 | C44 | H69 | H70 | 120.1° | 119.9° |
H71 | N12 | H72 | C43 | 180.0° | 179.9° |