Table 5.
Submolecule | RX | HX | Wjl | Submolecule | RX | HX | Wjl | Submolecule | RX | HX | Wjl |
---|---|---|---|---|---|---|---|---|---|---|---|
27.90 | 1.55 | 0.70 | 27.90 | 1.55 | −0.07 | CH3-X | 71.40
113.5 78.64 |
2.42
2.03 2.64 |
−0.35
−0.35 −0.35 |
||
27.90 | 1.55 | 0.61 | 76.21
79.25 44.53 43.01 41.49 43.01 42.98 41.49 49.01 |
−4.20
−5.06 0.76 0.82 0.87 1.57 0.41 1.62 0.80 |
−0.08
−0.13 −0.34 −0.46 −0.49 −0.58 −0.66 −0.72 −0.77 |
24.86
26.38 29.42 27.90 |
1.66
1.60 1.50 1.55 |
−0.35
−0.41 −0.56 −0.53 |
|||
24.86 | 1.66 | 0.48 | 43.01 | 1.58 | −0.51 | ||||||
26.38 | 1.60 | 0.39 | 27.90 | 1.55 | −0.10 | 43.01 | 1.57 | −0.63 | |||
26.38 | 1.60 | 0.16 | 77.73
44.53 44.53 |
−4.25
1.51 0.76 |
−0.16
−0.85 −1.31 |
43.01
44.56 36.53 |
0.82
0.76 2.37 |
−0.88
−1.00 −1.35 |
|||
27.90 | 1.55 | 0.09 | 39.97 | 1.68 | −0.28 | 44.53 | 0.76 | −1.05 | |||
26.38 | 1.60 | 0.07 | 74.13
27.90 |
2.03
1.55 |
−0.32
−0.86 |
35.01 | 2.42 | −1.16 | |||
27.90 | 1.55 | 26.38 | 1.60 | 0.00 | 27.90 | 1.55 | 33.57 | −6.03 | −0.50 | ||
38.18 | 1.95 | 5.51 | 0.61 | −0.01 | 24.86 | 1.66 | 33.57 | −6.03 | −0.55 | ||
27.90 | 1.55 | 5.51 | −0.07 | −0.20 | 27.90 | 1.55 | 33.57 | −6.03 | −0.62 | ||
85.95 | 0.21 | 5.51 | −0.07 | −0.29 | 24.86 | 1.66 | 33.57 | −6.03 | −0.55 | ||
Submolecule | RX | HX | RY | HY | Rz | Hx | Wjl | ||||
45.97 | 1.30 | 5.51 | −0.07 | 5.51 | −0.07 | −0.50 | |||||
7.03 | −0.74 | 33.04 | 1.75 | 44.86 | −0.07 | −0.96 |
Submolecules with one (X), two (X and Y), and three (X, Y, and Z) substitutions are represented separately.