| Bond length |
Value(Å) |
Angle |
Value(/°) |
Dihedral angles |
Value(/°) |
| C1-C2 |
1.407 |
C1-C2-C3 |
117.0 |
C1-C2-C3-C4 |
1.37 |
| C2-C3 |
1.387 |
C2-C3-C4 |
123.2 |
C2-C3-C4-C5 |
-0.42 |
| C3-C4 |
1.407 |
C3-C4-C5 |
119.1 |
C3-C4-C5-C6 |
-1.14 |
| C4-C5 |
1.409 |
C4-C5-C6 |
118.1 |
C6-C1-C2-C7 |
179.33 |
| C5-C6 |
1.399 |
C1-C2-C7 |
120.6 |
C3-C2-C7-H8 |
-0.66 |
| C2-C7 |
1.506 |
C2-C7-H8 |
110.6 |
C3-C2-C7-H9 |
120.02 |
| C7-H8 |
1.091 |
C2-C7-H9 |
111.2 |
C3-C2-C7-H10 |
-121.56 |
| C7-H9 |
1.094 |
C2-C7H10 |
111.3 |
C1-C2-C3-H11 |
179.73 |
| C7-H10 |
1.094 |
C2-C3-H11 |
118.0 |
C2-C3-C4-C12 |
175.6 |
| C3-H11 |
1.084 |
C3-C4-C12 |
119.5 |
C3-C4-C12-O13 |
-142.36 |
| C4-C12 |
1.494 |
C4-C12-O13 |
121.2 |
C3-C4-C5-C14 |
179.41 |
| C12-O13 |
1.223 |
C4-C5-C14 |
123.4 |
C4-C5-C14-H15 |
42.79 |
| C5-C14 |
1.511 |
C5-C14-H15 |
112.1 |
C2-C5-C14-H16 |
-75.76 |
| C14-H15 |
1.091 |
C5-C14-H16 |
110.9 |
C4- C5-C14-H17 |
163.87 |
| C14-H16 |
1.092 |
C5-C14-H17 |
110.3 |
C4-C5-C6-H18 |
-178.64 |
| C14-H17 |
1.092 |
C5-C6-H18 |
118.1 |
C3-C4-C12-C19 |
37.37 |
| C6-H18 |
1.082 |
C4-C12-C19 |
119.6 |
C4-C12-C19-C20 |
32.08 |
| C12-C19 |
1.505 |
C12-C19-C20 |
122.6 |
C12-C19-C20-C21 |
176.14 |
| C19-C20 |
1.401 |
C19-C20-C21 |
120.4 |
C19-C20-C21-C22 |
0.9 |
| C20-C21 |
1.394 |
C20-C21-C22 |
120.1 |
C20-C21-C22-C23 |
-0.89 |
| C21-C22 |
1.394 |
C21-C22-C23 |
119.9 |
C4-C12-C19-C24 |
-151.92 |
| C22-C23 |
1.396 |
C12-C19-C24 |
118.2 |
C12-C19-C20-H25 |
-2.63 |
| C19-C24 |
1.402 |
C19-C20-H25 |
119.9 |
C19-C20-C21-H26 |
-179.03 |
| C20-H25 |
1.083 |
C20-C21-H26 |
119.8 |
C20- C21-C22-H27 |
179.4 |
| C21-H26 |
1.084 |
C21-C22-H27 |
120.0 |
C21-C22-C23-H28 |
-179.81 |
| C22-H27 |
1.084 |
C22-C23-H28 |
120.0 |
C22-C23-C24-H29 |
-178.49 |
| C23-H28 |
1.084 |
C23-C24-H29 |
120.9 |
C3-C2-C1-O30 |
179.15 |
| C24-H29 |
1.083 |
C2-C1-O30 |
115.1 |
C2-C1-C30-C31 |
179.02 |
| C1-O30 |
1.366 |
C1-C30-C31 |
119.1 |
C1-C30-C31-H32 |
60.08 |
| C30-C31 |
1.408 |
C30-C31-H32 |
111.7 |
C1-C30-C31-H33 |
-60.77 |
| C31-H32 |
1.097 |
C30-C31-H33 |
111.7 |
C1-C30-C31-C34 |
179.4 |
| C31-H33 |
1.096 |
C30-C31-C34 |
108.7 |
C30-C31-C34-O35 |
-3.75 |
| C31-C34 |
1.522 |
C31-C34-O35 |
126.4 |
C30-C31-C34-O36 |
176.59 |
| C34-O35 |
1.2 |
C31-C34-O36 |
108.6 |
C31-C34-C36-C37 |
179.3 |
| C34-O36 |
1.347 |
C34-C36-C37 |
116.6 |
C34-C36-C37-H38 |
-60.27 |
| C36-C37 |
1.453 |
C36-C37-H38 |
108.4 |
C34-C36-C37-H39 |
56.65 |
| C37-H38 |
1.092 |
C36-C37-H39 |
108.4 |
C34-C36-C37-C40 |
178.22 |
| C37-H39 |
1.092 |
C36-C37-C40 |
107.6 |
C36-C37-C40-H41 |
179.88 |
| C37-C40 |
1.514 |
C37-C40-H41 |
109.5 |
C36-C37-C40-H42 |
-60.6 |
| C40-H41 |
1.093 |
C37-C40-H42 |
111.1 |
C36-C37-C40-H43 |
60.32 |
| C40-H42 |
1.092 |
C37-C40-H43 |
111.1 |
|
|
| C40-H43 |
1.092 |
|
|
|
|
|
