|
init. † |
opt. 1‡ |
opt. 2 |
opt. 3 |
opt. 4 |
opt. 5 |
opt.
6 |
1st bond |
ang.(min.#) |
|
|
|
|
|
|
Ψ |
-171(4) |
-171(4) |
-171(4) |
-171(4) |
-171(4) |
-171(4) |
-171(4) |
Φ |
26(4) |
27(4) |
26(4) |
26(4) |
26(4) |
26(4) |
26(4) |
2nd bond |
|
|
|
|
|
|
|
Ψ |
2(2) |
1(5) |
5(5) |
5(5) |
5(5) |
5(5) |
5(5) |
Φ |
35(5) |
31(6) |
29(5) |
30(6) |
30(6) |
30(6) |
30(6) |
3rd bond |
|
|
|
|
|
|
|
Ψ |
1(2) |
0(10) |
2(9) |
1(8) |
1(8) |
1(8) |
1(8) |
Φ |
31(4) |
27(9) |
29(9) |
26(8) |
26(8) |
26(8) |
26(8) |
4th bond |
|
|
|
|
|
|
|
Ψ |
1(2) |
2(6) |
0(8) |
4(8) |
3(7) |
3(7) |
3(9) |
Φ |
-150(7) |
-39(10) |
-39(15) |
-35(12) |
-34(11) |
-34(11) |
-34(10) |
5th bond |
|
|
|
|
|
|
|
Ψ |
-153(12) |
-24(5) |
-1(6) |
-179(11) |
-179(11) |
180(11) |
180(11) |
Φ |
-179(8) |
-169(5) |
30(7) |
-166(5) |
-167(11) |
-169(11) |
-170(11) |
6th bond |
|
|
|
|
|
|
|
Ψ |
4(3) |
-154(8) |
11(6) |
-176(8) |
-175(8) |
-174(8) |
-174(8) |
Φ |
-28(4) |
-67(5) |
-41(9) |
-69(5) |
-68(5) |
-68(5) |
-68(5) |
7th bond |
|
|
|
|
|
|
|
Ψ |
-176(3) |
180(3) |
179(3) |
6(5) |
6(3) |
6(3) |
6(3) |
Φ |
168(5) |
168(5) |
171(4) |
34(5) |
35(8) |
35(8) |
35(7) |
Search Space |
52 |
72 |
88 |
81 |
86 |
86 |
86 |