8TH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O4 | S2 | doub | 1.41Å | 1.41Å | |
S2 | O3 | doub | 1.43Å | 1.43Å | |
S2 | C13 | sing | 1.79Å | 1.79Å | |
S2 | N3 | sing | 1.53Å | 1.53Å | |
C21 | N3 | sing | 1.49Å | 1.49Å | |
C21 | C22 | sing | 1.40Å | 1.40Å | |
C13 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.42Å | 1.42Å | Aromatic |
C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
C15 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
N3 | IR | sing | 1.96Å | 1.96Å | |
IR | CL | sing | 2.33Å | 2.33Å | |
IR | C1 | sing | 2.19Å | 2.19Å | |
IR | C3 | sing | 2.12Å | 2.12Å | |
IR | C5 | sing | 2.10Å | 2.10Å | |
IR | C7 | sing | 2.14Å | 2.14Å | |
IR | C9 | sing | 2.18Å | 2.18Å | |
IR | N21 | sing | 2.04Å | 2.04Å | |
C1 | C11 | sing | 1.49Å | 1.49Å | |
C1 | C3 | sing | 1.44Å | 1.44Å | |
C1 | C9 | sing | 1.42Å | 1.42Å | |
C3 | C4 | sing | 1.49Å | 1.49Å | |
C3 | C5 | sing | 1.43Å | 1.43Å | |
C5 | C6 | sing | 1.50Å | 1.50Å | |
C5 | C7 | sing | 1.46Å | 1.46Å | |
C7 | C8 | sing | 1.49Å | 1.49Å | |
C7 | C9 | sing | 1.45Å | 1.45Å | |
C8 | C40 | sing | 1.45Å | 1.45Å | |
C9 | C10 | sing | 1.49Å | 1.49Å | |
N21 | C22 | doub | 1.36Å | 1.36Å | Aromatic |
N21 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
C26 | C23 | doub | 1.41Å | 1.41Å | Aromatic |
C26 | C27 | sing | 1.46Å | 1.46Å | |
C27 | C30 | doub | 1.41Å | 1.41Å | Aromatic |
C27 | C28 | sing | 1.41Å | 1.41Å | Aromatic |
C30 | C31 | sing | 1.41Å | 1.41Å | Aromatic |
C31 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
C32 | S1 | sing | 1.74Å | 1.74Å | |
C32 | C29 | sing | 1.41Å | 1.41Å | Aromatic |
S1 | N2 | sing | 1.60Å | 1.60Å | |
S1 | O2 | doub | 1.41Å | 1.41Å | |
S1 | O1 | doub | 1.36Å | 1.36Å | |
C29 | C28 | doub | 1.43Å | 1.43Å | Aromatic |
C40 | C41 | sing | 1.47Å | 1.47Å | |
C21 | H1 | sing | 1.10Å | 1.10Å | |
C21 | H2 | sing | 1.10Å | 1.10Å | |
C18 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.10Å | 1.10Å | |
C11 | H9 | sing | 1.10Å | 1.10Å | |
C11 | H10 | sing | 1.10Å | 1.10Å | |
C4 | H11 | sing | 1.10Å | 1.10Å | |
C4 | H12 | sing | 1.10Å | 1.10Å | |
C4 | H13 | sing | 1.10Å | 1.10Å | |
C6 | H14 | sing | 1.10Å | 1.10Å | |
C6 | H15 | sing | 1.10Å | 1.10Å | |
C6 | H16 | sing | 1.10Å | 1.10Å | |
C8 | H17 | sing | 1.10Å | 1.10Å | |
C8 | H18 | sing | 1.10Å | 1.10Å | |
C10 | H19 | sing | 1.10Å | 1.10Å | |
C10 | H20 | sing | 1.10Å | 1.10Å | |
C10 | H21 | sing | 1.10Å | 1.10Å | |
C24 | H22 | sing | 1.08Å | 1.08Å | |
C25 | H23 | sing | 1.08Å | 1.08Å | |
C23 | H24 | sing | 1.08Å | 1.08Å | |
C30 | H25 | sing | 1.08Å | 1.08Å | |
C31 | H26 | sing | 1.08Å | 1.08Å | |
N2 | H27 | sing | 1.00Å | 1.00Å | |
N2 | H28 | sing | 1.00Å | 1.00Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C28 | H30 | sing | 1.08Å | 1.08Å | |
C40 | H31 | sing | 1.10Å | 1.10Å | |
C40 | H32 | sing | 1.10Å | 1.10Å | |
C41 | H33 | sing | 1.10Å | 1.10Å | |
C41 | H34 | sing | 1.10Å | 1.10Å | |
C41 | H35 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O4 | S2 | O3 | 109.7° | 109.7° |
O4 | S2 | C13 | 109.6° | 109.6° |
O4 | S2 | N3 | 109.9° | 109.9° |
O3 | S2 | C13 | 109.1° | 109.1° |
O3 | S2 | N3 | 109.6° | 109.6° |
C13 | S2 | N3 | 108.8° | 108.8° |
S2 | C13 | C18 | 121.7° | 121.7° |
S2 | C13 | C14 | 119.4° | 119.4° |
S2 | N3 | C21 | 116.1° | 116.1° |
S2 | N3 | IR | 120.9° | 120.9° |
N3 | C21 | C22 | 105.4° | 105.4° |
C21 | N3 | IR | 118.2° | 118.2° |
N3 | C21 | H1 | 110.5° | 110.5° |
N3 | C21 | H2 | 110.5° | 110.5° |
C21 | C22 | N21 | 114.8° | 114.8° |
C21 | C22 | C23 | 123.8° | 123.8° |
C22 | C21 | H1 | 110.5° | 110.5° |
C22 | C21 | H2 | 110.5° | 110.5° |
C18 | C13 | C14 | 118.8° | 118.8° |
C13 | C18 | C17 | 119.7° | 119.7° |
C13 | C18 | H3 | 120.2° | 120.2° |
C13 | C14 | C15 | 122.3° | 122.3° |
C13 | C14 | H7 | 118.9° | 118.9° |
C18 | C17 | C16 | 120.8° | 120.8° |
C17 | C18 | H3 | 120.2° | 120.2° |
C18 | C17 | H4 | 119.6° | 119.6° |
C17 | C16 | C15 | 120.6° | 120.6° |
C16 | C17 | H4 | 119.6° | 119.6° |
C17 | C16 | H5 | 119.7° | 119.7° |
C16 | C15 | C14 | 117.8° | 117.8° |
C15 | C16 | H5 | 119.7° | 119.7° |
C16 | C15 | H6 | 121.1° | 121.1° |
C14 | C15 | H6 | 121.1° | 121.1° |
C15 | C14 | H7 | 118.9° | 118.9° |
N3 | IR | CL | 90.6° | 90.6° |
N3 | IR | C1 | 91.7° | 91.7° |
N3 | IR | C3 | 92.1° | 92.1° |
N3 | IR | C5 | 127.5° | 127.5° |
N3 | IR | C7 | 155.6° | 155.6° |
N3 | IR | C9 | 121.8° | 121.8° |
N3 | IR | N21 | 74.6° | 74.6° |
CL | IR | C1 | 169.9° | 169.9° |
CL | IR | C3 | 131.1° | 131.1° |
CL | IR | C5 | 106.5° | 106.5° |
CL | IR | C7 | 112.5° | 112.5° |
CL | IR | C9 | 144.7° | 144.7° |
CL | IR | N21 | 87.2° | 87.2° |
C1 | IR | C3 | 38.9° | 38.9° |
C1 | IR | C5 | 64.5° | 64.5° |
C1 | IR | C7 | 64.1° | 64.1° |
C1 | IR | C9 | 38.0° | 38.0° |
C1 | IR | N21 | 102.9° | 102.9° |
IR | C1 | C11 | 123.5° | 123.5° |
IR | C1 | C3 | 67.7° | 67.7° |
IR | C1 | C9 | 70.4° | 70.4° |
C3 | IR | C5 | 39.8° | 39.8° |
C3 | IR | C7 | 67.1° | 67.1° |
C3 | IR | C9 | 66.7° | 66.7° |
C3 | IR | N21 | 140.1° | 140.1° |
IR | C3 | C1 | 73.4° | 73.4° |
IR | C3 | C4 | 125.0° | 125.0° |
IR | C3 | C5 | 69.5° | 69.5° |
C5 | IR | C7 | 40.2° | 40.2° |
C5 | IR | C9 | 66.6° | 66.6° |
C5 | IR | N21 | 152.6° | 152.6° |
IR | C5 | C3 | 70.7° | 70.7° |
IR | C5 | C6 | 121.7° | 121.7° |
IR | C5 | C7 | 71.5° | 71.5° |
C7 | IR | C9 | 39.4° | 39.4° |
C7 | IR | N21 | 112.8° | 112.8° |
IR | C7 | C5 | 68.4° | 68.4° |
IR | C7 | C8 | 126.5° | 126.5° |
IR | C7 | C9 | 71.7° | 71.7° |
C9 | IR | N21 | 88.3° | 88.3° |
IR | C9 | C1 | 71.5° | 71.5° |
IR | C9 | C7 | 69.0° | 69.0° |
IR | C9 | C10 | 129.4° | 129.4° |
IR | N21 | C22 | 118.4° | 118.4° |
IR | N21 | C24 | 121.5° | 121.5° |
C11 | C1 | C3 | 123.1° | 123.1° |
C11 | C1 | C9 | 125.3° | 125.3° |
C1 | C11 | H8 | 109.5° | 109.5° |
C1 | C11 | H9 | 109.5° | 109.5° |
C1 | C11 | H10 | 109.5° | 109.5° |
C3 | C1 | C9 | 111.2° | 111.2° |
C1 | C3 | C4 | 133.5° | 133.5° |
C1 | C3 | C5 | 105.9° | 105.9° |
C1 | C9 | C7 | 106.1° | 106.1° |
C1 | C9 | C10 | 132.7° | 132.7° |
C4 | C3 | C5 | 120.4° | 120.4° |
C3 | C4 | H11 | 109.5° | 109.5° |
C3 | C4 | H12 | 109.5° | 109.5° |
C3 | C4 | H13 | 109.5° | 109.5° |
C3 | C5 | C6 | 126.9° | 126.9° |
C3 | C5 | C7 | 108.9° | 108.9° |
C6 | C5 | C7 | 124.2° | 124.2° |
C5 | C6 | H14 | 109.5° | 109.5° |
C5 | C6 | H15 | 109.5° | 109.5° |
C5 | C6 | H16 | 109.5° | 109.5° |
C5 | C7 | C8 | 126.6° | 126.6° |
C5 | C7 | C9 | 107.6° | 107.6° |
C8 | C7 | C9 | 125.8° | 125.8° |
C7 | C8 | C40 | 110.1° | 110.1° |
C7 | C8 | H17 | 109.3° | 109.3° |
C7 | C8 | H18 | 109.3° | 109.3° |
C7 | C9 | C10 | 120.8° | 120.8° |
C8 | C40 | C41 | 108.5° | 108.5° |
C40 | C8 | H17 | 109.3° | 109.3° |
C40 | C8 | H18 | 109.3° | 109.3° |
C8 | C40 | H31 | 109.7° | 109.7° |
C8 | C40 | H32 | 109.7° | 109.7° |
C9 | C10 | H19 | 109.5° | 109.5° |
C9 | C10 | H20 | 109.5° | 109.5° |
C9 | C10 | H21 | 109.5° | 109.5° |
C22 | N21 | C24 | 119.9° | 119.9° |
N21 | C22 | C23 | 121.3° | 121.3° |
N21 | C24 | C25 | 118.8° | 118.8° |
N21 | C24 | H22 | 120.6° | 120.6° |
C22 | C23 | C26 | 120.9° | 120.9° |
C22 | C23 | H24 | 119.5° | 119.5° |
C24 | C25 | C26 | 122.8° | 122.8° |
C25 | C24 | H22 | 120.6° | 120.6° |
C24 | C25 | H23 | 118.6° | 118.6° |
C25 | C26 | C23 | 116.1° | 116.1° |
C25 | C26 | C27 | 120.9° | 120.9° |
C26 | C25 | H23 | 118.6° | 118.6° |
C23 | C26 | C27 | 122.9° | 122.9° |
C26 | C23 | H24 | 119.6° | 119.6° |
C26 | C27 | C30 | 122.5° | 122.5° |
C26 | C27 | C28 | 120.8° | 120.8° |
C30 | C27 | C28 | 116.5° | 116.5° |
C27 | C30 | C31 | 123.0° | 123.0° |
C27 | C30 | H25 | 118.5° | 118.4° |
C27 | C28 | C29 | 121.8° | 121.8° |
C27 | C28 | H30 | 119.1° | 119.1° |
C30 | C31 | C32 | 118.9° | 118.9° |
C31 | C30 | H25 | 118.5° | 118.5° |
C30 | C31 | H26 | 120.6° | 120.6° |
C31 | C32 | S1 | 123.3° | 123.3° |
C31 | C32 | C29 | 120.6° | 120.6° |
C32 | C31 | H26 | 120.5° | 120.5° |
S1 | C32 | C29 | 116.0° | 116.0° |
C32 | S1 | N2 | 111.1° | 111.1° |
C32 | S1 | O2 | 105.7° | 105.7° |
C32 | S1 | O1 | 107.5° | 107.5° |
C32 | C29 | C28 | 119.0° | 119.0° |
C32 | C29 | H29 | 120.5° | 120.5° |
N2 | S1 | O2 | 112.2° | 112.2° |
N2 | S1 | O1 | 108.0° | 108.0° |
S1 | N2 | H27 | 109.5° | 109.5° |
S1 | N2 | H28 | 109.5° | 109.5° |
O2 | S1 | O1 | 112.2° | 112.2° |
C28 | C29 | H29 | 120.5° | 120.5° |
C29 | C28 | H30 | 119.1° | 119.1° |
C41 | C40 | H31 | 109.7° | 109.7° |
C41 | C40 | H32 | 109.7° | 109.7° |
C40 | C41 | H33 | 109.5° | 109.5° |
C40 | C41 | H34 | 109.5° | 109.5° |
C40 | C41 | H35 | 109.5° | 109.5° |
H1 | C21 | H2 | 109.5° | 109.5° |
H8 | C11 | H9 | 109.4° | 109.4° |
H8 | C11 | H10 | 109.5° | 109.5° |
H9 | C11 | H10 | 109.5° | 109.5° |
H11 | C4 | H12 | 109.5° | 109.5° |
H11 | C4 | H13 | 109.5° | 109.5° |
H12 | C4 | H13 | 109.5° | 109.5° |
H14 | C6 | H15 | 109.5° | 109.5° |
H14 | C6 | H16 | 109.4° | 109.4° |
H15 | C6 | H16 | 109.5° | 109.5° |
H17 | C8 | H18 | 109.5° | 109.5° |
H19 | C10 | H20 | 109.5° | 109.5° |
H19 | C10 | H21 | 109.5° | 109.5° |
H20 | C10 | H21 | 109.5° | 109.5° |
H27 | N2 | H28 | 109.4° | 109.4° |
H31 | C40 | H32 | 109.5° | 109.5° |
H33 | C41 | H34 | 109.5° | 109.5° |
H33 | C41 | H35 | 109.5° | 109.5° |
H34 | C41 | H35 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | S2 | O3 | C13 | 120.1° | 120.1° |
O4 | S2 | O3 | N3 | 120.8° | 120.8° |
O4 | S2 | C13 | N3 | 120.2° | 120.2° |
O4 | S2 | N3 | C21 | 56.7° | 56.7° |
O4 | S2 | C13 | C18 | 13.8° | 13.8° |
O4 | S2 | C13 | C14 | 167.0° | 167.0° |
O4 | S2 | N3 | IR | 98.4° | 98.4° |
O3 | S2 | C13 | N3 | 119.6° | 119.6° |
O3 | S2 | N3 | C21 | 177.3° | 177.3° |
O3 | S2 | C13 | C18 | 106.4° | 106.4° |
O3 | S2 | C13 | C14 | 72.9° | 72.9° |
O3 | S2 | N3 | IR | 22.3° | 22.3° |
C13 | S2 | N3 | C21 | 63.4° | 63.4° |
S2 | C13 | C18 | C14 | 179.2° | 179.2° |
S2 | C13 | C18 | C17 | 179.3° | 179.3° |
S2 | C13 | C14 | C15 | 179.5° | 179.5° |
C13 | S2 | N3 | IR | 141.5° | 141.5° |
S2 | C13 | C18 | H3 | 0.7° | 0.7° |
S2 | C13 | C14 | H7 | 0.5° | 0.5° |
S2 | N3 | C21 | IR | 155.8° | 155.8° |
S2 | N3 | C21 | C22 | 122.8° | 122.8° |
N3 | S2 | C13 | C18 | 134.1° | 134.1° |
N3 | S2 | C13 | C14 | 46.7° | 46.7° |
S2 | N3 | IR | CL | 42.1° | 42.1° |
S2 | N3 | IR | C1 | 128.0° | 128.0° |
S2 | N3 | IR | C3 | 89.1° | 89.1° |
S2 | N3 | IR | C5 | 69.3° | 69.3° |
S2 | N3 | IR | C7 | 119.4° | 119.4° |
S2 | N3 | IR | C9 | 152.8° | 152.8° |
S2 | N3 | IR | N21 | 129.1° | 129.1° |
S2 | N3 | C21 | H1 | 117.8° | 117.9° |
S2 | N3 | C21 | H2 | 3.5° | 3.5° |
N3 | C21 | C22 | H1 | 119.4° | 119.4° |
N3 | C21 | C22 | H2 | 119.4° | 119.4° |
C21 | N3 | IR | CL | 112.4° | 112.4° |
C21 | N3 | IR | C1 | 77.5° | 77.5° |
C21 | N3 | IR | C3 | 116.4° | 116.4° |
C21 | N3 | IR | C5 | 136.2° | 136.2° |
C21 | N3 | IR | C7 | 86.0° | 86.0° |
C21 | N3 | IR | C9 | 52.7° | 52.7° |
C21 | N3 | IR | N21 | 25.4° | 25.4° |
N3 | C21 | C22 | N21 | 20.2° | 20.2° |
N3 | C21 | C22 | C23 | 161.7° | 161.7° |
N3 | C21 | H1 | H2 | 121.9° | 121.9° |
C22 | C21 | N3 | IR | 32.9° | 32.9° |
C21 | C22 | N21 | IR | 1.8° | 1.8° |
C21 | C22 | N21 | C23 | 178.2° | 178.2° |
C21 | C22 | N21 | C24 | 177.7° | 177.7° |
C21 | C22 | C23 | C26 | 179.0° | 179.0° |
C22 | C21 | H1 | H2 | 121.9° | 121.9° |
C21 | C22 | C23 | H24 | 1.0° | 1.0° |
C13 | C18 | C17 | H3 | 180.0° | 180.0° |
C13 | C18 | C17 | C16 | 0.1° | 0.1° |
C18 | C13 | C14 | C15 | 0.2° | 0.2° |
C13 | C18 | C17 | H4 | 179.9° | 179.9° |
C18 | C13 | C14 | H7 | 179.7° | 179.7° |
C14 | C13 | C18 | C17 | 0.1° | 0.1° |
C13 | C14 | C15 | C16 | 0.1° | 0.1° |
C13 | C14 | C15 | H7 | 180.0° | 180.0° |
C14 | C13 | C18 | H3 | 179.9° | 179.9° |
C13 | C14 | C15 | H6 | 179.9° | 179.9° |
C18 | C17 | C16 | H4 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 0.2° | 0.2° |
C18 | C17 | C16 | H5 | 179.8° | 179.8° |
C17 | C16 | C15 | H5 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 0.1° | 0.1° |
C16 | C17 | C18 | H3 | 179.9° | 179.9° |
C17 | C16 | C15 | H6 | 179.9° | 179.9° |
C16 | C15 | C14 | H6 | 180.0° | 180.0° |
C15 | C16 | C17 | H4 | 179.8° | 179.8° |
C16 | C15 | C14 | H7 | 179.8° | 179.8° |
C14 | C15 | C16 | H5 | 179.9° | 179.9° |
N3 | IR | CL | C1 | 103.1° | 103.1° |
N3 | IR | CL | C3 | 93.3° | 93.3° |
N3 | IR | CL | C5 | 129.6° | 129.6° |
N3 | IR | CL | C7 | 171.9° | 171.9° |
N3 | IR | CL | C9 | 157.8° | 157.8° |
N3 | IR | CL | N21 | 74.5° | 74.5° |
N3 | IR | C1 | C3 | 91.2° | 91.2° |
N3 | IR | C1 | C5 | 131.3° | 131.3° |
N3 | IR | C1 | C7 | 176.1° | 176.1° |
N3 | IR | C1 | C9 | 144.7° | 144.7° |
N3 | IR | C1 | N21 | 74.6° | 74.6° |
N3 | IR | C3 | C5 | 155.1° | 155.1° |
N3 | IR | C3 | C7 | 166.9° | 166.9° |
N3 | IR | C3 | C9 | 123.9° | 123.9° |
N3 | IR | C3 | N21 | 68.3° | 68.3° |
N3 | IR | C5 | C7 | 150.5° | 150.5° |
N3 | IR | C5 | C9 | 113.1° | 113.1° |
N3 | IR | C5 | N21 | 138.7° | 138.7° |
N3 | IR | C7 | C9 | 47.5° | 47.5° |
N3 | IR | C7 | N21 | 103.3° | 103.3° |
N3 | IR | C9 | N21 | 70.7° | 70.7° |
N3 | IR | C1 | C11 | 24.7° | 24.7° |
N3 | IR | C3 | C4 | 41.7° | 41.7° |
N3 | IR | C5 | C6 | 90.1° | 90.1° |
N3 | IR | C7 | C8 | 168.9° | 168.9° |
N3 | IR | C9 | C10 | 87.8° | 87.8° |
N3 | IR | N21 | C22 | 13.1° | 13.1° |
N3 | IR | N21 | C24 | 162.8° | 162.8° |
IR | N3 | C21 | H1 | 86.4° | 86.4° |
IR | N3 | C21 | H2 | 152.3° | 152.3° |
CL | IR | C1 | C3 | 11.9° | 11.9° |
CL | IR | C1 | C5 | 28.3° | 28.3° |
CL | IR | C1 | C7 | 73.0° | 73.0° |
CL | IR | C1 | C9 | 112.3° | 112.3° |
CL | IR | C1 | N21 | 177.6° | 177.6° |
CL | IR | C3 | C5 | 62.6° | 62.6° |
CL | IR | C3 | C7 | 100.5° | 100.5° |
CL | IR | C3 | C9 | 143.5° | 143.5° |
CL | IR | C3 | N21 | 160.8° | 160.8° |
CL | IR | C5 | C7 | 105.6° | 105.6° |
CL | IR | C5 | C9 | 143.1° | 143.1° |
CL | IR | C5 | N21 | 117.4° | 117.4° |
CL | IR | C7 | C9 | 152.6° | 152.6° |
CL | IR | C7 | N21 | 96.8° | 96.8° |
CL | IR | C9 | N21 | 82.9° | 82.9° |
CL | IR | C1 | C11 | 127.8° | 127.8° |
CL | IR | C3 | C4 | 50.9° | 50.9° |
CL | IR | C5 | C6 | 13.7° | 13.7° |
CL | IR | C7 | C8 | 31.2° | 31.2° |
CL | IR | C9 | C10 | 65.8° | 65.8° |
CL | IR | N21 | C22 | 104.4° | 104.4° |
CL | IR | N21 | C24 | 71.4° | 71.4° |
C1 | IR | C3 | C5 | 114.7° | 114.7° |
C1 | IR | C3 | C7 | 76.7° | 76.7° |
C1 | IR | C3 | C9 | 33.7° | 33.7° |
C1 | IR | C3 | N21 | 21.9° | 21.9° |
C1 | IR | C5 | C7 | 79.4° | 79.4° |
C1 | IR | C5 | C9 | 41.9° | 41.9° |
C1 | IR | C5 | N21 | 67.6° | 67.6° |
C1 | IR | C7 | C9 | 37.9° | 37.9° |
C1 | IR | C7 | N21 | 93.7° | 93.7° |
C1 | IR | C9 | N21 | 113.5° | 113.5° |
IR | C1 | C11 | C3 | 83.6° | 83.6° |
IR | C1 | C11 | C9 | 88.7° | 88.7° |
C1 | IR | C3 | C4 | 131.9° | 131.9° |
C1 | IR | C5 | C6 | 161.3° | 161.3° |
C1 | IR | C7 | C8 | 159.3° | 159.3° |
C1 | IR | C9 | C10 | 130.6° | 130.6° |
C1 | IR | N21 | C22 | 75.2° | 75.2° |
C1 | IR | N21 | C24 | 109.0° | 109.0° |
IR | C1 | C11 | H8 | 180.0° | 180.0° |
IR | C1 | C11 | H9 | 60.0° | 60.0° |
IR | C1 | C11 | H10 | 60.0° | 60.0° |
C3 | IR | C5 | C7 | 118.6° | 118.6° |
C3 | IR | C5 | C9 | 81.1° | 81.1° |
C3 | IR | C5 | N21 | 106.8° | 106.8° |
C3 | IR | C7 | C9 | 80.7° | 80.7° |
C3 | IR | C7 | N21 | 136.5° | 136.5° |
C3 | IR | C9 | N21 | 148.0° | 148.0° |
IR | C3 | C4 | C5 | 85.1° | 85.1° |
C3 | IR | C5 | C6 | 122.1° | 122.1° |
C3 | IR | C7 | C8 | 157.9° | 157.9° |
C3 | IR | C9 | C10 | 165.1° | 165.1° |
C3 | IR | N21 | C22 | 61.3° | 61.3° |
C3 | IR | N21 | C24 | 122.9° | 122.9° |
IR | C3 | C4 | H11 | 180.0° | 180.0° |
IR | C3 | C4 | H12 | 60.0° | 60.0° |
IR | C3 | C4 | H13 | 60.0° | 60.0° |
C5 | IR | C7 | C9 | 118.3° | 118.3° |
C5 | IR | C7 | N21 | 174.1° | 174.1° |
C5 | IR | C9 | N21 | 168.5° | 168.5° |
C5 | IR | C1 | C11 | 156.0° | 156.0° |
IR | C5 | C6 | C7 | 88.2° | 88.2° |
C5 | IR | C7 | C8 | 120.3° | 120.3° |
C5 | IR | C9 | C10 | 151.4° | 151.4° |
C5 | IR | N21 | C22 | 134.1° | 134.1° |
C5 | IR | N21 | C24 | 50.1° | 50.1° |
IR | C5 | C6 | H14 | 180.0° | 180.0° |
IR | C5 | C6 | H15 | 60.0° | 60.0° |
IR | C5 | C6 | H16 | 60.0° | 60.0° |
C7 | IR | C9 | N21 | 130.3° | 130.3° |
C7 | IR | C1 | C11 | 159.2° | 159.2° |
C7 | IR | C3 | C4 | 151.4° | 151.4° |
IR | C7 | C8 | C9 | 92.9° | 92.9° |
IR | C7 | C8 | C40 | 3.4° | 3.4° |
C7 | IR | C9 | C10 | 113.2° | 113.2° |
C7 | IR | N21 | C22 | 142.3° | 142.3° |
C7 | IR | N21 | C24 | 41.9° | 41.9° |
IR | C7 | C8 | H17 | 123.5° | 123.5° |
IR | C7 | C8 | H18 | 116.7° | 116.7° |
C9 | IR | C3 | C4 | 165.6° | 165.6° |
C9 | IR | C5 | C6 | 156.8° | 156.8° |
C9 | IR | N21 | C22 | 110.6° | 110.6° |
C9 | IR | N21 | C24 | 73.6° | 73.6° |
IR | C9 | C10 | H19 | 180.0° | 180.0° |
IR | C9 | C10 | H20 | 60.0° | 60.0° |
IR | C9 | C10 | H21 | 60.0° | 60.0° |
N21 | IR | C1 | C11 | 49.9° | 49.9° |
N21 | IR | C3 | C4 | 110.0° | 110.0° |
N21 | IR | C5 | C6 | 131.2° | 131.2° |
N21 | IR | C7 | C8 | 65.6° | 65.6° |
N21 | IR | C9 | C10 | 17.1° | 17.1° |
IR | N21 | C22 | C24 | 175.9° | 175.9° |
IR | N21 | C22 | C23 | 180.0° | 180.0° |
IR | N21 | C24 | C25 | 178.8° | 178.8° |
IR | N21 | C24 | H22 | 1.2° | 1.2° |
C11 | C1 | C3 | C9 | 173.2° | 173.2° |
C11 | C1 | C3 | C4 | 6.4° | 6.4° |
C11 | C1 | C3 | C5 | 178.7° | 178.7° |
C11 | C1 | C9 | C7 | 178.4° | 178.4° |
C11 | C1 | C9 | C10 | 9.2° | 9.2° |
C1 | C11 | H8 | H9 | 120.0° | 120.0° |
C1 | C11 | H8 | H10 | 120.0° | 120.0° |
C1 | C11 | H9 | H10 | 120.0° | 120.0° |
C1 | C3 | C4 | C5 | 174.3° | 174.3° |
C1 | C3 | C5 | C6 | 179.4° | 179.4° |
C1 | C3 | C5 | C7 | 3.3° | 3.3° |
C3 | C1 | C9 | C7 | 5.4° | 5.4° |
C3 | C1 | C9 | C10 | 177.8° | 177.8° |
C3 | C1 | C11 | H8 | 96.4° | 96.4° |
C3 | C1 | C11 | H9 | 23.6° | 23.6° |
C3 | C1 | C11 | H10 | 143.6° | 143.6° |
C1 | C3 | C4 | H11 | 79.5° | 79.5° |
C1 | C3 | C4 | H12 | 160.6° | 160.6° |
C1 | C3 | C4 | H13 | 40.6° | 40.6° |
C9 | C1 | C3 | C4 | 179.6° | 179.6° |
C9 | C1 | C3 | C5 | 5.5° | 5.5° |
C1 | C9 | C7 | C5 | 3.2° | 3.2° |
C1 | C9 | C7 | C8 | 175.4° | 175.4° |
C1 | C9 | C7 | C10 | 173.5° | 173.5° |
C9 | C1 | C11 | H8 | 91.4° | 91.4° |
C9 | C1 | C11 | H9 | 148.6° | 148.6° |
C9 | C1 | C11 | H10 | 28.6° | 28.6° |
C1 | C9 | C10 | H19 | 78.5° | 78.5° |
C1 | C9 | C10 | H20 | 41.5° | 41.5° |
C1 | C9 | C10 | H21 | 161.5° | 161.5° |
C4 | C3 | C5 | C6 | 3.6° | 3.6° |
C4 | C3 | C5 | C7 | 179.0° | 179.0° |
C3 | C4 | H11 | H12 | 120.0° | 120.0° |
C3 | C4 | H11 | H13 | 120.0° | 120.0° |
C3 | C4 | H12 | H13 | 120.0° | 120.0° |
C3 | C5 | C6 | C7 | 177.0° | 177.0° |
C3 | C5 | C7 | C8 | 178.6° | 178.6° |
C3 | C5 | C7 | C9 | 0.1° | 0.1° |
C5 | C3 | C4 | H11 | 94.9° | 94.9° |
C5 | C3 | C4 | H12 | 25.1° | 25.1° |
C5 | C3 | C4 | H13 | 145.1° | 145.1° |
C3 | C5 | C6 | H14 | 91.2° | 91.2° |
C3 | C5 | C6 | H15 | 148.7° | 148.7° |
C3 | C5 | C6 | H16 | 28.8° | 28.8° |
C6 | C5 | C7 | C8 | 3.9° | 3.9° |
C6 | C5 | C7 | C9 | 177.5° | 177.5° |
C5 | C6 | H14 | H15 | 120.0° | 120.0° |
C5 | C6 | H14 | H16 | 120.0° | 120.0° |
C5 | C6 | H15 | H16 | 120.0° | 120.0° |
C5 | C7 | C8 | C9 | 178.3° | 178.3° |
C5 | C7 | C8 | C40 | 85.4° | 85.4° |
C5 | C7 | C9 | C10 | 176.6° | 176.6° |
C7 | C5 | C6 | H14 | 91.8° | 91.8° |
C7 | C5 | C6 | H15 | 28.2° | 28.2° |
C7 | C5 | C6 | H16 | 148.2° | 148.2° |
C5 | C7 | C8 | H17 | 34.7° | 34.7° |
C5 | C7 | C8 | H18 | 154.5° | 154.5° |
C7 | C8 | C40 | H17 | 120.1° | 120.1° |
C7 | C8 | C40 | H18 | 120.1° | 120.1° |
C8 | C7 | C9 | C10 | 1.9° | 1.9° |
C7 | C8 | C40 | C41 | 169.7° | 169.7° |
C7 | C8 | H17 | H18 | 119.7° | 119.7° |
C7 | C8 | C40 | H31 | 49.9° | 49.9° |
C7 | C8 | C40 | H32 | 70.4° | 70.4° |
C9 | C7 | C8 | C40 | 96.4° | 96.4° |
C9 | C7 | C8 | H17 | 143.6° | 143.6° |
C9 | C7 | C8 | H18 | 23.7° | 23.8° |
C7 | C9 | C10 | H19 | 93.0° | 93.0° |
C7 | C9 | C10 | H20 | 147.1° | 147.1° |
C7 | C9 | C10 | H21 | 27.1° | 27.1° |
C8 | C40 | C41 | H31 | 119.8° | 119.8° |
C8 | C40 | C41 | H32 | 119.9° | 119.9° |
C40 | C8 | H17 | H18 | 119.7° | 119.8° |
C8 | C40 | H31 | H32 | 120.5° | 120.5° |
C8 | C40 | C41 | H33 | 180.0° | 180.0° |
C8 | C40 | C41 | H34 | 60.0° | 60.0° |
C8 | C40 | C41 | H35 | 60.0° | 60.0° |
C9 | C10 | H19 | H20 | 120.0° | 120.0° |
C9 | C10 | H19 | H21 | 120.0° | 120.0° |
C9 | C10 | H20 | H21 | 120.0° | 120.0° |
C22 | N21 | C24 | C25 | 5.4° | 5.4° |
N21 | C22 | C23 | C26 | 1.0° | 1.0° |
N21 | C22 | C21 | H1 | 99.1° | 99.2° |
N21 | C22 | C21 | H2 | 139.6° | 139.6° |
C22 | N21 | C24 | H22 | 174.6° | 174.6° |
N21 | C22 | C23 | H24 | 179.0° | 179.0° |
C24 | N21 | C22 | C23 | 4.1° | 4.1° |
N21 | C24 | C25 | H22 | 180.0° | 180.0° |
N21 | C24 | C25 | C26 | 3.7° | 3.7° |
N21 | C24 | C25 | H23 | 176.3° | 176.3° |
C22 | C23 | C26 | C25 | 0.8° | 0.8° |
C22 | C23 | C26 | H24 | 180.0° | 180.0° |
C22 | C23 | C26 | C27 | 177.3° | 177.3° |
C23 | C22 | C21 | H1 | 79.0° | 79.0° |
C23 | C22 | C21 | H2 | 42.3° | 42.3° |
C24 | C25 | C26 | H23 | 180.0° | 180.0° |
C24 | C25 | C26 | C23 | 0.7° | 0.7° |
C24 | C25 | C26 | C27 | 178.7° | 178.7° |
C25 | C26 | C23 | C27 | 178.0° | 178.0° |
C25 | C26 | C27 | C30 | 178.8° | 178.8° |
C25 | C26 | C27 | C28 | 7.6° | 7.6° |
C26 | C25 | C24 | H22 | 176.3° | 176.3° |
C25 | C26 | C23 | H24 | 179.2° | 179.2° |
C23 | C26 | C27 | C30 | 0.8° | 0.8° |
C23 | C26 | C27 | C28 | 174.4° | 174.4° |
C23 | C26 | C25 | H23 | 179.4° | 179.4° |
C26 | C27 | C30 | C28 | 173.8° | 173.8° |
C26 | C27 | C30 | C31 | 178.3° | 178.3° |
C26 | C27 | C28 | C29 | 178.2° | 178.2° |
C27 | C26 | C25 | H23 | 1.3° | 1.3° |
C27 | C26 | C23 | H24 | 2.7° | 2.7° |
C26 | C27 | C30 | H25 | 1.7° | 1.7° |
C26 | C27 | C28 | H30 | 1.8° | 1.8° |
C27 | C30 | C31 | H25 | 180.0° | 180.0° |
C27 | C30 | C31 | C32 | 3.1° | 3.1° |
C30 | C27 | C28 | C29 | 4.2° | 4.2° |
C27 | C30 | C31 | H26 | 176.9° | 176.9° |
C30 | C27 | C28 | H30 | 175.8° | 175.8° |
C28 | C27 | C30 | C31 | 4.4° | 4.4° |
C27 | C28 | C29 | C32 | 2.8° | 2.8° |
C27 | C28 | C29 | H30 | 180.0° | 180.0° |
C28 | C27 | C30 | H25 | 175.6° | 175.6° |
C27 | C28 | C29 | H29 | 177.2° | 177.2° |
C30 | C31 | C32 | H26 | 180.0° | 180.0° |
C30 | C31 | C32 | S1 | 175.8° | 175.8° |
C30 | C31 | C32 | C29 | 1.4° | 1.4° |
C31 | C32 | S1 | C29 | 177.3° | 177.3° |
C31 | C32 | S1 | N2 | 123.1° | 123.1° |
C31 | C32 | S1 | O2 | 1.1° | 1.1° |
C31 | C32 | S1 | O1 | 119.0° | 119.0° |
C31 | C32 | C29 | C28 | 1.3° | 1.3° |
C32 | C31 | C30 | H25 | 176.9° | 176.9° |
C31 | C32 | C29 | H29 | 178.7° | 178.7° |
C32 | S1 | N2 | O2 | 118.2° | 118.2° |
C32 | S1 | N2 | O1 | 117.6° | 117.6° |
C32 | S1 | O2 | O1 | 116.9° | 116.9° |
S1 | C32 | C29 | C28 | 176.1° | 176.1° |
S1 | C32 | C31 | H26 | 4.2° | 4.2° |
C32 | S1 | N2 | H27 | 180.0° | 180.0° |
C32 | S1 | N2 | H28 | 60.0° | 60.0° |
S1 | C32 | C29 | H29 | 3.9° | 3.9° |
C29 | C32 | S1 | N2 | 54.2° | 54.2° |
C29 | C32 | S1 | O2 | 176.2° | 176.2° |
C29 | C32 | S1 | O1 | 63.7° | 63.7° |
C32 | C29 | C28 | H29 | 180.0° | 180.0° |
C29 | C32 | C31 | H26 | 178.6° | 178.6° |
C32 | C29 | C28 | H30 | 177.2° | 177.2° |
N2 | S1 | O2 | O1 | 121.8° | 121.8° |
S1 | N2 | H27 | H28 | 120.0° | 120.0° |
O2 | S1 | N2 | H27 | 61.8° | 61.8° |
O2 | S1 | N2 | H28 | 58.1° | 58.1° |
O1 | S1 | N2 | H27 | 62.4° | 62.4° |
O1 | S1 | N2 | H28 | 177.7° | 177.7° |
C41 | C40 | C8 | H17 | 70.2° | 70.2° |
C41 | C40 | C8 | H18 | 49.6° | 49.6° |
C41 | C40 | H31 | H32 | 120.4° | 120.4° |
C40 | C41 | H33 | H34 | 120.0° | 120.0° |
C40 | C41 | H33 | H35 | 120.0° | 120.0° |
C40 | C41 | H34 | H35 | 120.0° | 120.0° |
H3 | C18 | C17 | H4 | 0.1° | 0.1° |
H4 | C17 | C16 | H5 | 0.2° | 0.2° |
H5 | C16 | C15 | H6 | 0.1° | 0.1° |
H6 | C15 | C14 | H7 | 0.1° | 0.1° |
H8 | C11 | H9 | H10 | 120.0° | 120.0° |
H11 | C4 | H12 | H13 | 120.0° | 120.0° |
H14 | C6 | H15 | H16 | 120.0° | 120.0° |
H17 | C8 | C40 | H31 | 170.0° | 170.0° |
H17 | C8 | C40 | H32 | 49.7° | 49.7° |
H18 | C8 | C40 | H31 | 70.2° | 70.2° |
H18 | C8 | C40 | H32 | 169.5° | 169.5° |
H19 | C10 | H20 | H21 | 120.0° | 120.0° |
H22 | C24 | C25 | H23 | 3.7° | 3.7° |
H25 | C30 | C31 | H26 | 3.1° | 3.1° |
H29 | C29 | C28 | H30 | 2.8° | 2.8° |
H31 | C40 | C41 | H33 | 60.2° | 60.1° |
H31 | C40 | C41 | H34 | 179.8° | 179.8° |
H31 | C40 | C41 | H35 | 59.9° | 59.9° |
H32 | C40 | C41 | H33 | 60.1° | 60.1° |
H32 | C40 | C41 | H34 | 59.9° | 59.9° |
H32 | C40 | C41 | H35 | 179.8° | 179.8° |
H33 | C41 | H34 | H35 | 120.0° | 120.0° |