CQI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O6 | C24 | sing | 1.43Å | 1.41Å | |
O6 | C25 | sing | 1.43Å | 1.44Å | |
C24 | C29 | sing | 1.53Å | 1.53Å | |
C24 | O5 | sing | 1.43Å | 1.40Å | |
C15 | C14 | sing | 1.53Å | 1.53Å | |
C15 | C16 | sing | 1.51Å | 1.52Å | |
C12 | C11 | sing | 1.53Å | 1.55Å | |
C12 | C13 | sing | 1.53Å | 1.58Å | |
C22 | C21 | sing | 1.53Å | 1.52Å | |
C29 | O12 | sing | 1.43Å | 1.42Å | |
C29 | C28 | sing | 1.53Å | 1.53Å | |
C21 | C20 | sing | 1.53Å | 1.50Å | |
O7 | S1 | doub | 1.42Å | 1.49Å | |
C20 | C19 | sing | 1.51Å | 1.53Å | |
C11 | C10 | sing | 1.53Å | 1.54Å | |
C14 | C13 | sing | 1.53Å | 1.54Å | |
C26 | C25 | sing | 1.53Å | 1.52Å | |
C26 | S1 | sing | 1.81Å | 1.77Å | |
O5 | C23 | sing | 1.43Å | 1.45Å | |
C25 | C27 | sing | 1.53Å | 1.51Å | |
C16 | O1 | doub | 1.21Å | 1.19Å | |
C16 | O2 | sing | 1.34Å | 1.35Å | |
C23 | C17 | sing | 1.53Å | 1.51Å | |
O3 | C19 | sing | 1.34Å | 1.31Å | |
O3 | C18 | sing | 1.45Å | 1.43Å | |
C27 | C28 | sing | 1.53Å | 1.51Å | |
C27 | O10 | sing | 1.43Å | 1.44Å | |
C17 | O2 | sing | 1.45Å | 1.47Å | |
C17 | C18 | sing | 1.53Å | 1.49Å | |
S1 | O8 | doub | 1.42Å | 1.41Å | |
S1 | O9 | sing | 1.52Å | 1.50Å | |
C28 | O11 | sing | 1.43Å | 1.42Å | |
C19 | O4 | doub | 1.21Å | 1.19Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H20 | sing | 1.09Å | 1.10Å | |
C10 | H21 | sing | 1.09Å | 1.10Å | |
C11 | H23 | sing | 1.09Å | 1.10Å | |
C11 | H22 | sing | 1.09Å | 1.10Å | |
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 | |
C14 | H29 | sing | 1.09Å | 1.10Å | |
C14 | H28 | sing | 1.09Å | 1.10Å | |
C15 | H30 | sing | 1.09Å | 1.10Å | |
C15 | H31 | sing | 1.09Å | 1.10Å | |
C17 | H32 | sing | 1.09Å | 1.10Å | |
C18 | H34 | sing | 1.09Å | 1.10Å | |
C18 | H33 | sing | 1.09Å | 1.10Å | |
C20 | H36 | sing | 1.09Å | 1.10Å | |
C20 | H35 | sing | 1.09Å | 1.10Å | |
C21 | H38 | sing | 1.09Å | 1.10Å | |
C21 | H37 | sing | 1.09Å | 1.10Å | |
C22 | H40 | sing | 1.09Å | 1.10Å | |
C22 | H41 | sing | 1.09Å | 1.10Å | |
C23 | H43 | sing | 1.09Å | 1.10Å | |
C23 | H42 | sing | 1.09Å | 1.10Å | |
C24 | H44 | sing | 1.09Å | 1.10Å | |
C25 | H45 | sing | 1.09Å | 1.10Å | |
C26 | H46 | sing | 1.09Å | 1.10Å | |
C26 | H47 | sing | 1.09Å | 1.10Å | |
C27 | H49 | sing | 1.09Å | 1.10Å | |
O10 | H50 | sing | 0.97Å | 0.95Å | |
C28 | H51 | sing | 1.09Å | 1.10Å | |
O11 | H52 | sing | 0.97Å | 0.95Å | |
C29 | H53 | sing | 1.09Å | 1.10Å | |
O12 | H54 | sing | 0.97Å | 0.95Å | |
O9 | H48 | sing | 0.97Å | 0.95Å | |
C22 | C2 | sing | 1.53Å | 21.91Å | |
C3 | C2 | sing | 1.53Å | 0.00Å | |
C5 | C4 | sing | 1.53Å | 0.00Å | |
C7 | C6 | sing | 1.53Å | 0.00Å | |
C9 | C8 | sing | 1.53Å | 0.00Å | |
C3 | C4 | sing | 1.53Å | 0.00Å | |
C5 | C6 | sing | 1.53Å | 0.00Å | |
C7 | C8 | sing | 1.53Å | 0.00Å | |
C1 | C9 | sing | 1.53Å | 0.00Å | |
C1 | C31 | sing | 1.53Å | 0.00Å | |
C30 | C31 | sing | 1.53Å | 0.00Å | |
C32 | C30 | sing | 1.53Å | 0.00Å | |
C2 | H2 | sing | 1.09Å | 0.00Å | |
C2 | H3 | sing | 1.09Å | 0.00Å | |
C3 | H4 | sing | 1.09Å | 0.00Å | |
C3 | H5 | sing | 1.09Å | 0.00Å | |
C5 | H6 | sing | 1.09Å | 0.00Å | |
C5 | H7 | sing | 1.09Å | 0.00Å | |
C7 | H8 | sing | 1.09Å | 0.00Å | |
C7 | H9 | sing | 1.09Å | 0.00Å | |
C9 | H10 | sing | 1.09Å | 0.00Å | |
C9 | H11 | sing | 1.09Å | 0.00Å | |
C4 | H12 | sing | 1.09Å | 0.00Å | |
C4 | H13 | sing | 1.09Å | 0.00Å | |
C6 | H14 | sing | 1.09Å | 0.00Å | |
C6 | H15 | sing | 1.09Å | 0.00Å | |
C8 | H16 | sing | 1.09Å | 0.00Å | |
C8 | H17 | sing | 1.09Å | 0.00Å | |
C1 | H18 | sing | 1.09Å | 0.00Å | |
C1 | H19 | sing | 1.09Å | 0.00Å | |
C31 | H39 | sing | 1.09Å | 0.00Å | |
C31 | H55 | sing | 1.09Å | 0.00Å | |
C30 | H56 | sing | 1.09Å | 0.00Å | |
C30 | H57 | sing | 1.09Å | 0.00Å | |
C32 | H58 | sing | 1.09Å | 0.00Å | |
C32 | H59 | sing | 1.09Å | 0.00Å | |
C32 | H60 | sing | 1.09Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | O6 | C25 | 115.6° | 114.1° |
O6 | C24 | C29 | 110.0° | 109.4° |
O6 | C24 | O5 | 107.0° | 109.5° |
O6 | C24 | H44 | 109.5° | 109.5° |
O6 | C25 | C26 | 105.6° | 109.5° |
O6 | C25 | C27 | 110.4° | 109.4° |
O6 | C25 | H45 | 109.4° | 109.5° |
C29 | C24 | O5 | 113.0° | 109.5° |
C24 | C29 | O12 | 112.0° | 109.5° |
C24 | C29 | C28 | 111.0° | 109.1° |
C29 | C24 | H44 | 107.9° | 109.5° |
C24 | C29 | H53 | 107.0° | 109.5° |
C24 | O5 | C23 | 113.9° | 114.0° |
O5 | C24 | H44 | 109.6° | 109.5° |
C14 | C15 | C16 | 114.3° | 109.5° |
C15 | C14 | C13 | 115.5° | 109.5° |
C15 | C14 | H29 | 107.9° | 109.5° |
C15 | C14 | H28 | 107.9° | 109.5° |
C14 | C15 | H30 | 108.2° | 109.5° |
C14 | C15 | H31 | 108.3° | 109.5° |
C15 | C16 | O1 | 123.1° | 120.0° |
C15 | C16 | O2 | 116.4° | 120.0° |
C16 | C15 | H30 | 108.3° | 109.4° |
C16 | C15 | H31 | 108.2° | 109.5° |
C11 | C12 | C13 | 115.6° | 109.4° |
C12 | C11 | C10 | 118.3° | 109.5° |
C12 | C11 | H23 | 107.2° | 109.4° |
C12 | C11 | H22 | 107.2° | 109.5° |
C11 | C12 | H24 | 107.9° | 109.4° |
C11 | C12 | H25 | 107.9° | 109.5° |
C12 | C13 | C14 | 115.6° | 109.4° |
C13 | C12 | H24 | 108.0° | 109.5° |
C13 | C12 | H25 | 107.9° | 109.5° |
C12 | C13 | H26 | 107.9° | 109.5° |
C12 | C13 | H27 | 107.9° | 109.5° |
C22 | C21 | C20 | 114.5° | 109.5° |
C22 | C21 | H38 | 108.2° | 109.4° |
C22 | C21 | H37 | 108.2° | 109.5° |
C21 | C22 | H40 | 120.8° | 109.5° |
C21 | C22 | H41 | 120.8° | 109.5° |
C21 | C22 | C2 | 55.1° | 109.5° |
O12 | C29 | C28 | 111.3° | 109.5° |
O12 | C29 | H53 | 108.4° | 109.5° |
C29 | O12 | H54 | 109.5° | 114.0° |
C29 | C28 | C27 | 108.4° | 109.0° |
C29 | C28 | O11 | 109.4° | 109.5° |
C29 | C28 | H51 | 108.5° | 109.6° |
C28 | C29 | H53 | 107.0° | 109.6° |
C21 | C20 | C19 | 113.7° | 109.5° |
C21 | C20 | H36 | 108.4° | 109.5° |
C21 | C20 | H35 | 108.4° | 109.5° |
C20 | C21 | H38 | 108.2° | 109.5° |
C20 | C21 | H37 | 108.2° | 109.5° |
O7 | S1 | C26 | 103.1° | 110.6° |
O7 | S1 | O8 | 120.8° | 121.1° |
O7 | S1 | O9 | 110.5° | 104.3° |
C20 | C19 | O3 | 111.3° | 120.0° |
C20 | C19 | O4 | 129.4° | 120.0° |
C19 | C20 | H36 | 108.4° | 109.5° |
C19 | C20 | H35 | 108.4° | 109.4° |
C11 | C10 | H1 | 109.5° | 109.5° |
C11 | C10 | H20 | 109.5° | 109.4° |
C11 | C10 | H21 | 109.5° | 109.5° |
C10 | C11 | H23 | 107.2° | 109.5° |
C10 | C11 | H22 | 107.2° | 109.5° |
C14 | C13 | H26 | 107.9° | 109.5° |
C14 | C13 | H27 | 107.9° | 109.4° |
C13 | C14 | H29 | 108.0° | 109.5° |
C13 | C14 | H28 | 108.0° | 109.5° |
C25 | C26 | S1 | 116.4° | 109.4° |
C26 | C25 | C27 | 114.3° | 109.5° |
C26 | C25 | H45 | 108.4° | 109.5° |
C25 | C26 | H46 | 107.7° | 109.4° |
C25 | C26 | H47 | 107.7° | 109.4° |
C26 | S1 | O8 | 106.8° | 110.5° |
C26 | S1 | O9 | 107.0° | 104.4° |
S1 | C26 | H46 | 107.7° | 109.5° |
S1 | C26 | H47 | 107.7° | 109.5° |
O5 | C23 | C17 | 111.0° | 109.5° |
O5 | C23 | H43 | 109.1° | 109.5° |
O5 | C23 | H42 | 109.1° | 109.5° |
C25 | C27 | C28 | 107.6° | 109.2° |
C25 | C27 | O10 | 108.3° | 109.5° |
C27 | C25 | H45 | 108.5° | 109.5° |
C25 | C27 | H49 | 108.9° | 109.5° |
O1 | C16 | O2 | 120.5° | 120.0° |
C16 | O2 | C17 | 116.9° | 116.9° |
C23 | C17 | O2 | 122.7° | 109.5° |
C23 | C17 | C18 | 109.0° | 109.4° |
C23 | C17 | H32 | 107.2° | 109.5° |
C17 | C23 | H43 | 109.1° | 109.5° |
C17 | C23 | H42 | 109.1° | 109.5° |
C19 | O3 | C18 | 112.0° | 117.0° |
O3 | C19 | O4 | 119.2° | 120.0° |
O3 | C18 | C17 | 102.7° | 109.5° |
O3 | C18 | H34 | 111.1° | 109.5° |
O3 | C18 | H33 | 111.1° | 109.4° |
C28 | C27 | O10 | 113.1° | 109.5° |
C27 | C28 | O11 | 112.0° | 109.6° |
C28 | C27 | H49 | 108.9° | 109.6° |
C27 | C28 | H51 | 108.7° | 109.6° |
O10 | C27 | H49 | 109.9° | 109.5° |
C27 | O10 | H50 | 109.5° | 114.0° |
O2 | C17 | C18 | 102.1° | 109.5° |
O2 | C17 | H32 | 107.6° | 109.5° |
C18 | C17 | H32 | 107.4° | 109.4° |
C17 | C18 | H34 | 111.1° | 109.5° |
C17 | C18 | H33 | 111.2° | 109.5° |
O8 | S1 | O9 | 107.7° | 104.3° |
S1 | O9 | H48 | 109.5° | 114.0° |
O11 | C28 | H51 | 109.9° | 109.5° |
C28 | O11 | H52 | 109.5° | 114.0° |
H1 | C10 | H20 | 109.5° | 109.5° |
H1 | C10 | H21 | 109.5° | 109.5° |
H20 | C10 | H21 | 109.5° | 109.5° |
H23 | C11 | H22 | 109.5° | 109.5° |
H24 | C12 | H25 | 109.4° | 109.5° |
H26 | C13 | H27 | 109.4° | 109.5° |
H29 | C14 | H28 | 109.5° | 109.4° |
H30 | C15 | H31 | 109.5° | 109.5° |
H34 | C18 | H33 | 109.5° | 109.5° |
H36 | C20 | H35 | 109.5° | 109.4° |
H38 | C21 | H37 | 109.5° | 109.5° |
H40 | C22 | H41 | 109.5° | 109.4° |
H40 | C22 | C2 | 120.8° | 109.4° |
H41 | C22 | C2 | 120.8° | 109.4° |
H43 | C23 | H42 | 109.5° | 109.4° |
H46 | C26 | H47 | 109.5° | 109.6° |
C22 | C2 | C3 | 90.0° | 109.5° |
C22 | C2 | H2 | 90.0° | 109.4° |
C22 | C2 | H3 | 90.0° | 109.4° |
C2 | C3 | C4 | 90.0° | 109.5° |
C3 | C2 | H2 | 90.0° | 109.5° |
C3 | C2 | H3 | 90.0° | 109.5° |
C2 | C3 | H4 | 90.0° | 109.4° |
C2 | C3 | H5 | 90.0° | 109.5° |
C5 | C4 | C3 | 90.0° | 109.5° |
C4 | C5 | C6 | 90.0° | 109.5° |
C4 | C5 | H6 | 90.0° | 109.4° |
C4 | C5 | H7 | 90.0° | 109.5° |
C5 | C4 | H12 | 90.0° | 109.4° |
C5 | C4 | H13 | 90.0° | 109.5° |
C7 | C6 | C5 | 90.0° | 109.5° |
C6 | C7 | C8 | 90.0° | 109.5° |
C6 | C7 | H8 | 90.0° | 109.5° |
C6 | C7 | H9 | 90.0° | 109.5° |
C7 | C6 | H14 | 90.0° | 109.4° |
C7 | C6 | H15 | 90.0° | 109.5° |
C9 | C8 | C7 | 90.0° | 109.5° |
C8 | C9 | C1 | 90.0° | 109.5° |
C8 | C9 | H10 | 90.0° | 109.5° |
C8 | C9 | H11 | 90.0° | 109.5° |
C9 | C8 | H16 | 90.0° | 109.5° |
C9 | C8 | H17 | 90.0° | 109.5° |
C4 | C3 | H4 | 90.0° | 109.5° |
C4 | C3 | H5 | 90.0° | 109.5° |
C3 | C4 | H12 | 90.0° | 109.5° |
C3 | C4 | H13 | 90.0° | 109.5° |
C6 | C5 | H6 | 90.0° | 109.5° |
C6 | C5 | H7 | 90.0° | 109.5° |
C5 | C6 | H14 | 90.0° | 109.5° |
C5 | C6 | H15 | 90.0° | 109.5° |
C8 | C7 | H8 | 90.0° | 109.4° |
C8 | C7 | H9 | 90.0° | 109.4° |
C7 | C8 | H16 | 90.0° | 109.4° |
C7 | C8 | H17 | 90.0° | 109.4° |
C9 | C1 | C31 | 90.0° | 109.5° |
C1 | C9 | H10 | 90.0° | 109.4° |
C1 | C9 | H11 | 90.0° | 109.5° |
C9 | C1 | H18 | 90.0° | 109.4° |
C9 | C1 | H19 | 90.0° | 109.5° |
C1 | C31 | C30 | 90.0° | 109.5° |
C31 | C1 | H18 | 90.0° | 109.5° |
C31 | C1 | H19 | 90.0° | 109.5° |
C1 | C31 | H39 | 90.0° | 109.4° |
C1 | C31 | H55 | 90.0° | 109.5° |
C31 | C30 | C32 | 90.0° | 109.5° |
C30 | C31 | H39 | 90.0° | 109.5° |
C30 | C31 | H55 | 90.0° | 109.5° |
C31 | C30 | H56 | 90.0° | 109.5° |
C31 | C30 | H57 | 90.0° | 109.5° |
C32 | C30 | H56 | 90.0° | 109.5° |
C32 | C30 | H57 | 90.0° | 109.4° |
C30 | C32 | H58 | 90.0° | 109.4° |
C30 | C32 | H59 | 90.0° | 109.5° |
C30 | C32 | H60 | 90.0° | 109.5° |
H2 | C2 | H3 | 90.0° | 109.4° |
H4 | C3 | H5 | 90.0° | 109.5° |
H6 | C5 | H7 | 90.0° | 109.4° |
H8 | C7 | H9 | 90.0° | 109.4° |
H10 | C9 | H11 | 90.0° | 109.5° |
H12 | C4 | H13 | 90.0° | 109.5° |
H14 | C6 | H15 | 90.0° | 109.4° |
H16 | C8 | H17 | 90.0° | 109.4° |
H18 | C1 | H19 | 90.0° | 109.5° |
H39 | C31 | H55 | 90.0° | 109.4° |
H56 | C30 | H57 | 90.0° | 109.5° |
H58 | C32 | H59 | 90.0° | 109.4° |
H58 | C32 | H60 | 90.0° | 109.5° |
H59 | C32 | H60 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O6 | C24 | C29 | O5 | 119.4° | 120.0° |
O6 | C24 | C29 | H44 | 119.3° | 120.0° |
O6 | C24 | O5 | H44 | 118.6° | 120.1° |
O6 | C24 | C29 | O12 | 177.8° | 177.5° |
O6 | C24 | C29 | C28 | 52.7° | 57.6° |
C24 | O6 | C25 | C26 | 176.5° | 178.9° |
O6 | C24 | O5 | C23 | 25.9° | 70.1° |
C24 | O6 | C25 | C27 | 59.4° | 61.1° |
C24 | O6 | C25 | H45 | 60.0° | 58.8° |
O6 | C24 | C29 | H53 | 63.7° | 62.4° |
C25 | O6 | C24 | C29 | 54.3° | 61.1° |
C25 | O6 | C24 | O5 | 68.7° | 58.8° |
O6 | C25 | C26 | C27 | 121.6° | 119.9° |
O6 | C25 | C26 | H45 | 117.2° | 120.0° |
O6 | C25 | C26 | S1 | 84.2° | 65.0° |
O6 | C25 | C27 | H45 | 119.9° | 120.0° |
O6 | C25 | C27 | C28 | 60.2° | 57.7° |
O6 | C25 | C27 | O10 | 177.2° | 177.5° |
C25 | O6 | C24 | H44 | 172.7° | 178.9° |
O6 | C25 | C26 | H46 | 154.8° | 175.0° |
O6 | C25 | C26 | H47 | 36.8° | 54.9° |
O6 | C25 | C27 | H49 | 57.7° | 62.3° |
C29 | C24 | O5 | H44 | 120.3° | 120.0° |
C24 | C29 | O12 | C28 | 124.9° | 119.7° |
C24 | C29 | O12 | H53 | 117.8° | 120.1° |
C24 | C29 | C28 | H53 | 116.4° | 119.9° |
C29 | C24 | O5 | C23 | 147.1° | 170.0° |
C24 | C29 | C28 | C27 | 57.2° | 57.0° |
C24 | C29 | C28 | O11 | 179.5° | 176.9° |
C24 | C29 | C28 | H51 | 60.6° | 62.9° |
C24 | C29 | O12 | H54 | 180.0° | 60.0° |
O5 | C24 | C29 | O12 | 58.3° | 57.5° |
O5 | C24 | C29 | C28 | 66.7° | 62.4° |
C24 | O5 | C23 | C17 | 133.0° | 180.0° |
C24 | O5 | C23 | H43 | 106.7° | 60.0° |
C24 | O5 | C23 | H42 | 12.8° | 60.0° |
O5 | C24 | C29 | H53 | 176.9° | 177.6° |
C14 | C15 | C16 | H30 | 120.7° | 120.0° |
C14 | C15 | C16 | H31 | 120.7° | 120.0° |
C15 | C14 | C13 | C12 | 136.1° | 180.0° |
C15 | C14 | C13 | H29 | 120.9° | 120.0° |
C15 | C14 | C13 | H28 | 120.9° | 120.0° |
C14 | C15 | C16 | O1 | 98.1° | 0.0° |
C14 | C15 | C16 | O2 | 82.4° | 180.0° |
C15 | C14 | C13 | H26 | 15.2° | 60.0° |
C15 | C14 | C13 | H27 | 103.0° | 60.0° |
C15 | C14 | H29 | H28 | 117.2° | 120.0° |
C14 | C15 | H30 | H31 | 117.8° | 120.0° |
C16 | C15 | C14 | C13 | 105.1° | 180.0° |
C15 | C16 | O1 | O2 | 179.5° | 180.0° |
C15 | C16 | O2 | C17 | 94.7° | 180.0° |
C16 | C15 | C14 | H29 | 134.0° | 60.0° |
C16 | C15 | C14 | H28 | 15.8° | 60.0° |
C16 | C15 | H30 | H31 | 117.8° | 120.0° |
C11 | C12 | C13 | H24 | 120.9° | 119.9° |
C11 | C12 | C13 | H25 | 120.9° | 120.0° |
C12 | C11 | C10 | H23 | 121.2° | 120.0° |
C12 | C11 | C10 | H22 | 121.2° | 120.1° |
C11 | C12 | C13 | C14 | 40.7° | 180.0° |
C12 | C11 | C10 | H1 | 180.0° | 60.0° |
C12 | C11 | C10 | H20 | 60.0° | 60.0° |
C12 | C11 | C10 | H21 | 60.0° | 180.0° |
C12 | C11 | H23 | H22 | 116.0° | 120.0° |
C11 | C12 | H24 | H25 | 117.2° | 120.0° |
C11 | C12 | C13 | H26 | 161.6° | 60.0° |
C11 | C12 | C13 | H27 | 80.2° | 60.0° |
C13 | C12 | C11 | C10 | 136.2° | 180.0° |
C12 | C13 | C14 | H26 | 120.9° | 120.0° |
C12 | C13 | C14 | H27 | 120.9° | 120.0° |
C13 | C12 | C11 | H23 | 102.6° | 60.0° |
C13 | C12 | C11 | H22 | 14.9° | 60.0° |
C13 | C12 | H24 | H25 | 117.2° | 120.1° |
C12 | C13 | H26 | H27 | 117.2° | 120.0° |
C12 | C13 | C14 | H29 | 15.2° | 60.0° |
C12 | C13 | C14 | H28 | 103.1° | 60.0° |
C22 | C21 | C20 | H38 | 120.7° | 119.9° |
C22 | C21 | C20 | H37 | 120.8° | 120.0° |
C22 | C21 | C20 | C19 | 129.4° | 180.0° |
C22 | C21 | C20 | H36 | 8.8° | 60.0° |
C22 | C21 | C20 | H35 | 110.0° | 60.0° |
C22 | C21 | H38 | H37 | 117.7° | 120.0° |
C21 | C22 | H40 | H41 | 147.4° | 120.1° |
C21 | C22 | H40 | C2 | 65.2° | 120.0° |
C21 | C22 | H41 | C2 | 65.2° | 120.1° |
C21 | C22 | C2 | C3 | 90.0° | 180.0° |
C21 | C22 | C2 | H2 | 90.0° | 60.0° |
C21 | C22 | C2 | H3 | 90.0° | 59.9° |
O12 | C29 | C28 | H53 | 118.2° | 120.2° |
O12 | C29 | C28 | C27 | 177.4° | 176.9° |
O12 | C29 | C28 | O11 | 55.1° | 63.3° |
O12 | C29 | C24 | H44 | 62.9° | 62.5° |
O12 | C29 | C28 | H51 | 64.8° | 56.9° |
C29 | C28 | C27 | C25 | 60.0° | 57.1° |
C29 | C28 | C27 | O11 | 120.7° | 119.8° |
C29 | C28 | C27 | H51 | 117.7° | 120.0° |
C29 | C28 | C27 | O10 | 179.5° | 176.9° |
C29 | C28 | O11 | H51 | 119.0° | 120.3° |
C28 | C29 | C24 | H44 | 172.0° | 177.6° |
C29 | C28 | C27 | H49 | 57.9° | 62.9° |
C29 | C28 | O11 | H52 | 180.0° | 60.5° |
C28 | C29 | O12 | H54 | 55.1° | 179.7° |
C21 | C20 | C19 | H36 | 120.6° | 120.0° |
C21 | C20 | C19 | H35 | 120.6° | 120.0° |
C21 | C20 | C19 | O3 | 97.6° | 180.0° |
C21 | C20 | C19 | O4 | 78.9° | 0.1° |
C21 | C20 | H36 | H35 | 118.1° | 120.0° |
C20 | C21 | H38 | H37 | 117.7° | 120.0° |
C20 | C21 | C22 | H40 | 23.5° | 60.0° |
C20 | C21 | C22 | H41 | 167.3° | 60.0° |
C20 | C21 | C22 | C2 | 84.6° | 180.0° |
O7 | S1 | C26 | C25 | 73.8° | 68.4° |
O7 | S1 | C26 | O8 | 128.3° | 136.8° |
O7 | S1 | C26 | O9 | 116.6° | 111.6° |
O7 | S1 | O8 | O9 | 128.2° | 116.8° |
O7 | S1 | C26 | H46 | 165.3° | 171.7° |
O7 | S1 | C26 | H47 | 47.3° | 51.6° |
O7 | S1 | O9 | H48 | 133.9° | 63.9° |
C20 | C19 | O3 | O4 | 176.9° | 179.9° |
C20 | C19 | O3 | C18 | 148.1° | 180.0° |
C19 | C20 | H36 | H35 | 118.1° | 119.9° |
C19 | C20 | C21 | H38 | 109.9° | 60.0° |
C19 | C20 | C21 | H37 | 8.6° | 60.0° |
C11 | C10 | H1 | H20 | 120.0° | 120.0° |
C11 | C10 | H1 | H21 | 120.0° | 120.0° |
C11 | C10 | H20 | H21 | 120.0° | 120.0° |
C10 | C11 | H23 | H22 | 116.0° | 120.0° |
C10 | C11 | C12 | H24 | 102.9° | 60.0° |
C10 | C11 | C12 | H25 | 15.3° | 60.0° |
C14 | C13 | C12 | H24 | 80.2° | 60.0° |
C14 | C13 | C12 | H25 | 161.6° | 60.1° |
C14 | C13 | H26 | H27 | 117.2° | 120.0° |
C13 | C14 | H29 | H28 | 117.3° | 120.0° |
C13 | C14 | C15 | H30 | 134.2° | 60.0° |
C13 | C14 | C15 | H31 | 15.6° | 60.0° |
C25 | C26 | S1 | H46 | 121.0° | 119.9° |
C25 | C26 | S1 | H47 | 121.0° | 119.9° |
C26 | C25 | C27 | H45 | 121.1° | 120.1° |
C26 | C25 | C27 | C28 | 179.2° | 177.6° |
C26 | C25 | C27 | O10 | 58.3° | 62.5° |
C25 | C26 | S1 | O8 | 157.9° | 68.4° |
C25 | C26 | S1 | O9 | 42.8° | 180.0° |
C25 | C26 | H46 | H47 | 116.9° | 120.0° |
C26 | C25 | C27 | H49 | 61.3° | 57.6° |
S1 | C26 | C25 | C27 | 154.2° | 175.0° |
C26 | S1 | O8 | O9 | 114.6° | 111.7° |
S1 | C26 | C25 | H45 | 33.0° | 55.0° |
S1 | C26 | H46 | H47 | 116.8° | 120.1° |
C26 | S1 | O9 | H48 | 114.5° | 180.0° |
O5 | C23 | C17 | H43 | 120.2° | 120.1° |
O5 | C23 | C17 | H42 | 120.2° | 120.0° |
O5 | C23 | C17 | O2 | 168.5° | 65.0° |
O5 | C23 | C17 | C18 | 49.5° | 55.0° |
O5 | C23 | C17 | H32 | 66.4° | 175.0° |
O5 | C23 | H43 | H42 | 119.3° | 120.0° |
C23 | O5 | C24 | H44 | 92.6° | 50.0° |
C25 | C27 | C28 | O10 | 119.5° | 119.8° |
C25 | C27 | C28 | H49 | 117.9° | 120.0° |
C25 | C27 | O10 | H49 | 118.9° | 120.1° |
C25 | C27 | C28 | O11 | 179.3° | 176.9° |
C27 | C25 | C26 | H46 | 33.2° | 55.1° |
C27 | C25 | C26 | H47 | 84.8° | 65.0° |
C25 | C27 | O10 | H50 | 180.0° | 180.0° |
C25 | C27 | C28 | H51 | 57.7° | 62.9° |
O1 | C16 | O2 | C17 | 84.8° | 0.0° |
O1 | C16 | C15 | H30 | 22.6° | 120.0° |
O1 | C16 | C15 | H31 | 141.2° | 120.0° |
C16 | O2 | C17 | C23 | 139.9° | 90.0° |
C16 | O2 | C17 | C18 | 97.9° | 150.0° |
O2 | C16 | C15 | H30 | 156.9° | 60.0° |
O2 | C16 | C15 | H31 | 38.3° | 60.0° |
C16 | O2 | C17 | H32 | 15.0° | 30.0° |
C23 | C17 | C18 | O3 | 100.2° | 55.0° |
C23 | C17 | O2 | C18 | 122.2° | 119.9° |
C23 | C17 | O2 | H32 | 124.9° | 120.1° |
C23 | C17 | C18 | H32 | 115.8° | 120.0° |
C23 | C17 | C18 | H34 | 140.9° | 65.0° |
C23 | C17 | C18 | H33 | 18.7° | 175.0° |
C17 | C23 | H43 | H42 | 119.3° | 119.9° |
C19 | O3 | C18 | C17 | 146.1° | 180.0° |
C19 | O3 | C18 | H34 | 27.2° | 60.0° |
C19 | O3 | C18 | H33 | 95.0° | 60.0° |
O3 | C19 | C20 | H36 | 141.8° | 59.9° |
O3 | C19 | C20 | H35 | 23.0° | 60.0° |
O3 | C18 | C17 | O2 | 128.6° | 65.0° |
O3 | C18 | C17 | H34 | 118.9° | 120.0° |
O3 | C18 | C17 | H33 | 118.9° | 120.0° |
C18 | O3 | C19 | O4 | 28.8° | 0.0° |
O3 | C18 | C17 | H32 | 15.6° | 175.0° |
O3 | C18 | H34 | H33 | 123.1° | 120.0° |
C28 | C27 | O10 | H49 | 122.0° | 120.2° |
C27 | C28 | O11 | H51 | 120.9° | 120.2° |
C28 | C27 | C25 | H45 | 59.7° | 62.3° |
C28 | C27 | O10 | H50 | 60.9° | 60.3° |
C27 | C28 | O11 | H52 | 59.9° | 180.0° |
C27 | C28 | C29 | H53 | 59.2° | 62.9° |
O10 | C27 | C28 | O11 | 59.8° | 63.3° |
O10 | C27 | C25 | H45 | 62.9° | 57.6° |
O10 | C27 | C28 | H51 | 61.8° | 56.9° |
O2 | C17 | C18 | H32 | 113.0° | 120.0° |
O2 | C17 | C18 | H34 | 9.7° | 175.0° |
O2 | C17 | C18 | H33 | 112.5° | 55.0° |
O2 | C17 | C23 | H43 | 48.2° | 175.0° |
O2 | C17 | C23 | H42 | 71.3° | 55.1° |
C17 | C18 | H34 | H33 | 123.2° | 120.0° |
C18 | C17 | C23 | H43 | 70.7° | 65.0° |
C18 | C17 | C23 | H42 | 169.8° | 175.0° |
O8 | S1 | C26 | H46 | 36.9° | 51.6° |
O8 | S1 | C26 | H47 | 81.1° | 171.7° |
O8 | S1 | O9 | H48 | 0.0° | 64.0° |
O9 | S1 | C26 | H46 | 78.2° | 60.0° |
O9 | S1 | C26 | H47 | 163.8° | 60.1° |
O11 | C28 | C27 | H49 | 62.8° | 56.9° |
O11 | C28 | C29 | H53 | 63.1° | 56.9° |
O4 | C19 | C20 | H36 | 41.8° | 120.0° |
O4 | C19 | C20 | H35 | 160.5° | 120.1° |
H1 | C10 | H20 | H21 | 120.0° | 120.0° |
H1 | C10 | C11 | H23 | 58.8° | 60.0° |
H1 | C10 | C11 | H22 | 58.7° | 179.9° |
H20 | C10 | C11 | H23 | 178.8° | 180.0° |
H20 | C10 | C11 | H22 | 61.3° | 60.0° |
H21 | C10 | C11 | H23 | 61.2° | 60.0° |
H21 | C10 | C11 | H22 | 178.8° | 60.0° |
H23 | C11 | C12 | H24 | 18.3° | 180.0° |
H23 | C11 | C12 | H25 | 136.5° | 60.0° |
H22 | C11 | C12 | H24 | 135.9° | 60.0° |
H22 | C11 | C12 | H25 | 106.0° | 180.0° |
H24 | C12 | C13 | H26 | 40.7° | 179.9° |
H24 | C12 | C13 | H27 | 158.9° | 59.9° |
H25 | C12 | C13 | H26 | 77.5° | 60.0° |
H25 | C12 | C13 | H27 | 40.7° | NaN° |
H26 | C13 | C14 | H29 | 105.7° | 180.0° |
H26 | C13 | C14 | H28 | 136.0° | 60.0° |
H27 | C13 | C14 | H29 | 136.1° | 60.0° |
H27 | C13 | C14 | H28 | 17.9° | 180.0° |
H29 | C14 | C15 | H30 | 13.3° | 180.0° |
H29 | C14 | C15 | H31 | 105.3° | 60.0° |
H28 | C14 | C15 | H30 | 104.9° | 60.0° |
H28 | C14 | C15 | H31 | 136.5° | 179.9° |
H32 | C17 | C18 | H34 | 103.3° | 55.0° |
H32 | C17 | C18 | H33 | 134.5° | 65.0° |
H32 | C17 | C23 | H43 | 173.3° | 54.9° |
H32 | C17 | C23 | H42 | 53.8° | 65.0° |
H36 | C20 | C21 | H38 | 129.5° | 179.9° |
H36 | C20 | C21 | H37 | 112.0° | 60.0° |
H35 | C20 | C21 | H38 | 10.7° | 60.0° |
H35 | C20 | C21 | H37 | 129.2° | 180.0° |
H38 | C21 | C22 | H40 | 144.2° | 180.0° |
H38 | C21 | C22 | H41 | 72.0° | 60.0° |
H38 | C21 | C22 | C2 | 36.1° | 60.0° |
H37 | C21 | C22 | H40 | 97.3° | 60.0° |
H37 | C21 | C22 | H41 | 46.5° | 180.0° |
H37 | C21 | C22 | C2 | 154.6° | 60.0° |
H40 | C22 | H41 | C2 | 147.4° | 119.9° |
H40 | C22 | C2 | C3 | 90.0° | 60.0° |
H40 | C22 | C2 | H2 | 90.0° | 180.0° |
H40 | C22 | C2 | H3 | 90.0° | 60.1° |
H41 | C22 | C2 | C3 | 90.0° | 59.9° |
H41 | C22 | C2 | H2 | 90.0° | 60.1° |
H41 | C22 | C2 | H3 | 90.0° | 180.0° |
H44 | C24 | C29 | H53 | 55.7° | 57.6° |
H45 | C25 | C26 | H46 | 88.0° | 65.0° |
H45 | C25 | C26 | H47 | 154.0° | 175.0° |
H45 | C25 | C27 | H49 | 177.6° | 177.7° |
H49 | C27 | O10 | H50 | 61.1° | 59.9° |
H49 | C27 | C28 | H51 | 175.6° | 177.1° |
H51 | C28 | O11 | H52 | 61.0° | 59.8° |
H51 | C28 | C29 | H53 | 177.0° | 177.2° |
H53 | C29 | O12 | H54 | 62.2° | 60.0° |
C22 | C2 | C3 | H2 | 90.0° | 120.0° |
C22 | C2 | C3 | H3 | 90.0° | 120.0° |
C22 | C2 | C3 | C4 | 90.0° | 180.0° |
C22 | C2 | H2 | H3 | 90.0° | 119.9° |
C22 | C2 | C3 | H4 | 90.0° | 60.0° |
C22 | C2 | C3 | H5 | 90.0° | 60.0° |
C2 | C3 | C4 | C5 | 90.0° | 180.0° |
C2 | C3 | C4 | H4 | 90.0° | 119.9° |
C2 | C3 | C4 | H5 | 90.0° | 120.0° |
C3 | C2 | H2 | H3 | 90.0° | 120.1° |
C2 | C3 | H4 | H5 | 90.0° | 120.0° |
C2 | C3 | C4 | H12 | 90.0° | 60.1° |
C2 | C3 | C4 | H13 | 90.0° | 60.0° |
C4 | C5 | C6 | C7 | 90.0° | 180.0° |
C5 | C4 | C3 | H12 | 90.0° | 119.9° |
C5 | C4 | C3 | H13 | 90.0° | 120.0° |
C4 | C5 | C6 | H6 | 90.0° | 120.0° |
C4 | C5 | C6 | H7 | 90.0° | 120.0° |
C5 | C4 | C3 | H4 | 90.0° | 60.1° |
C5 | C4 | C3 | H5 | 90.0° | 60.0° |
C4 | C5 | H6 | H7 | 90.0° | 120.0° |
C5 | C4 | H12 | H13 | 90.0° | 120.0° |
C4 | C5 | C6 | H14 | 90.0° | 60.0° |
C4 | C5 | C6 | H15 | 90.0° | 60.0° |
C6 | C7 | C8 | C9 | 90.0° | 180.0° |
C7 | C6 | C5 | H14 | 90.0° | 120.0° |
C7 | C6 | C5 | H15 | 90.0° | 120.0° |
C6 | C7 | C8 | H8 | 90.0° | 120.0° |
C6 | C7 | C8 | H9 | 90.0° | 120.1° |
C7 | C6 | C5 | H6 | 90.0° | 60.0° |
C7 | C6 | C5 | H7 | 90.0° | 60.0° |
C6 | C7 | H8 | H9 | 90.0° | 120.1° |
C7 | C6 | H14 | H15 | 90.0° | 120.0° |
C6 | C7 | C8 | H16 | 90.0° | 60.0° |
C6 | C7 | C8 | H17 | 90.0° | 59.9° |
C9 | C8 | C7 | H16 | 90.0° | 120.0° |
C9 | C8 | C7 | H17 | 90.0° | 120.1° |
C8 | C9 | C1 | H10 | 90.0° | 119.9° |
C8 | C9 | C1 | H11 | 90.0° | 120.1° |
C8 | C9 | C1 | C31 | 90.0° | 180.0° |
C9 | C8 | C7 | H8 | 90.0° | 60.0° |
C9 | C8 | C7 | H9 | 90.0° | 59.9° |
C8 | C9 | H10 | H11 | 90.0° | 120.1° |
C9 | C8 | H16 | H17 | 90.0° | 120.1° |
C8 | C9 | C1 | H18 | 90.0° | 60.1° |
C8 | C9 | C1 | H19 | 90.0° | 59.9° |
C3 | C4 | C5 | C6 | 90.0° | 180.0° |
C4 | C3 | C2 | H2 | 90.0° | 60.0° |
C4 | C3 | C2 | H3 | 90.0° | 60.0° |
C4 | C3 | H4 | H5 | 90.0° | 120.1° |
C3 | C4 | C5 | H6 | 90.0° | 60.0° |
C3 | C4 | C5 | H7 | 90.0° | 59.9° |
C3 | C4 | H12 | H13 | 90.0° | 120.1° |
C5 | C6 | C7 | C8 | 90.0° | 180.0° |
C6 | C5 | H6 | H7 | 90.0° | 120.0° |
C5 | C6 | C7 | H8 | 90.0° | 60.0° |
C5 | C6 | C7 | H9 | 90.0° | 60.0° |
C6 | C5 | C4 | H12 | 90.0° | 60.0° |
C6 | C5 | C4 | H13 | 90.0° | 60.0° |
C5 | C6 | H14 | H15 | 90.0° | 120.0° |
C7 | C8 | C9 | C1 | 90.0° | 180.0° |
C8 | C7 | H8 | H9 | 90.0° | 119.9° |
C7 | C8 | C9 | H10 | 90.0° | 60.1° |
C7 | C8 | C9 | H11 | 90.0° | 60.0° |
C8 | C7 | C6 | H14 | 90.0° | 60.0° |
C8 | C7 | C6 | H15 | 90.0° | 59.9° |
C7 | C8 | H16 | H17 | 90.0° | 119.9° |
C9 | C1 | C31 | H18 | 90.0° | 119.9° |
C9 | C1 | C31 | H19 | 90.0° | 120.0° |
C9 | C1 | C31 | C30 | 90.0° | 179.9° |
C1 | C9 | H10 | H11 | 90.0° | 120.0° |
C1 | C9 | C8 | H16 | 90.0° | 60.1° |
C1 | C9 | C8 | H17 | 90.0° | 60.0° |
C9 | C1 | H18 | H19 | 90.0° | 120.0° |
C9 | C1 | C31 | H39 | 90.0° | 60.0° |
C9 | C1 | C31 | H55 | 90.0° | 59.9° |
C1 | C31 | C30 | H39 | 90.0° | 120.0° |
C1 | C31 | C30 | H55 | 90.0° | 120.0° |
C1 | C31 | C30 | C32 | 90.0° | 180.0° |
C31 | C1 | C9 | H10 | 90.0° | 60.1° |
C31 | C1 | C9 | H11 | 90.0° | 59.9° |
C31 | C1 | H18 | H19 | 90.0° | 120.1° |
C1 | C31 | H39 | H55 | 90.0° | 120.0° |
C1 | C31 | C30 | H56 | 90.0° | 60.0° |
C1 | C31 | C30 | H57 | 90.0° | 60.0° |
C31 | C30 | C32 | H56 | 90.0° | 120.1° |
C31 | C30 | C32 | H57 | 90.0° | 120.0° |
C30 | C31 | C1 | H18 | 90.0° | 60.0° |
C30 | C31 | C1 | H19 | 90.0° | 60.0° |
C30 | C31 | H39 | H55 | 90.0° | 120.0° |
C31 | C30 | H56 | H57 | 90.0° | 120.0° |
C31 | C30 | C32 | H58 | 90.0° | 180.0° |
C31 | C30 | C32 | H59 | 90.0° | 60.0° |
C31 | C30 | C32 | H60 | 90.0° | 60.0° |
C32 | C30 | C31 | H39 | 90.0° | 60.0° |
C32 | C30 | C31 | H55 | 90.0° | 60.0° |
C32 | C30 | H56 | H57 | 90.0° | 120.0° |
C30 | C32 | H58 | H59 | 90.0° | 120.0° |
C30 | C32 | H58 | H60 | 90.0° | 120.0° |
C30 | C32 | H59 | H60 | 90.0° | 120.1° |
H2 | C2 | C3 | H4 | 90.0° | 180.0° |
H2 | C2 | C3 | H5 | 90.0° | 60.0° |
H3 | C2 | C3 | H4 | 90.0° | 60.0° |
H3 | C2 | C3 | H5 | 90.0° | 180.0° |
H4 | C3 | C4 | H12 | 90.0° | 180.0° |
H4 | C3 | C4 | H13 | 90.0° | 59.9° |
H5 | C3 | C4 | H12 | 90.0° | 59.9° |
H5 | C3 | C4 | H13 | 90.0° | 180.0° |
H6 | C5 | C4 | H12 | 90.0° | 180.0° |
H6 | C5 | C4 | H13 | 90.0° | 60.1° |
H6 | C5 | C6 | H14 | 90.0° | 180.0° |
H6 | C5 | C6 | H15 | 90.0° | 60.0° |
H7 | C5 | C4 | H12 | 90.0° | 60.0° |
H7 | C5 | C4 | H13 | 90.0° | 180.0° |
H7 | C5 | C6 | H14 | 90.0° | 60.0° |
H7 | C5 | C6 | H15 | 90.0° | 180.0° |
H8 | C7 | C6 | H14 | 90.0° | 180.0° |
H8 | C7 | C6 | H15 | 90.0° | 60.0° |
H8 | C7 | C8 | H16 | 90.0° | NaN° |
H8 | C7 | C8 | H17 | 90.0° | 60.1° |
H9 | C7 | C6 | H14 | 90.0° | 60.0° |
H9 | C7 | C6 | H15 | 90.0° | 180.0° |
H9 | C7 | C8 | H16 | 90.0° | 60.1° |
H9 | C7 | C8 | H17 | 90.0° | 180.0° |
H10 | C9 | C8 | H16 | 90.0° | 180.0° |
H10 | C9 | C8 | H17 | 90.0° | 59.9° |
H10 | C9 | C1 | H18 | 90.0° | 180.0° |
H10 | C9 | C1 | H19 | 90.0° | 60.0° |
H11 | C9 | C8 | H16 | 90.0° | 60.0° |
H11 | C9 | C8 | H17 | 90.0° | 180.0° |
H11 | C9 | C1 | H18 | 90.0° | 60.0° |
H11 | C9 | C1 | H19 | 90.0° | 180.0° |
H18 | C1 | C31 | H39 | 90.0° | 179.9° |
H18 | C1 | C31 | H55 | 90.0° | 60.0° |
H19 | C1 | C31 | H39 | 90.0° | 60.0° |
H19 | C1 | C31 | H55 | 90.0° | 180.0° |
H39 | C31 | C30 | H56 | 90.0° | 180.0° |
H39 | C31 | C30 | H57 | 90.0° | 60.0° |
H55 | C31 | C30 | H56 | 90.0° | 60.0° |
H55 | C31 | C30 | H57 | 90.0° | 180.0° |
H56 | C30 | C32 | H58 | 90.0° | 60.0° |
H56 | C30 | C32 | H59 | 90.0° | 179.9° |
H56 | C30 | C32 | H60 | 90.0° | 60.0° |
H57 | C30 | C32 | H58 | 90.0° | 60.0° |
H57 | C30 | C32 | H59 | 90.0° | 59.9° |
H57 | C30 | C32 | H60 | 90.0° | 180.0° |
H58 | C32 | H59 | H60 | 90.0° | 120.0° |