|
|
|
|
|
| Stretch: |
3.8816 |
|
| Bend: |
0.2462 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
0.0123 |
|
| Non-1,4 VDW: |
-0.2548 |
|
| 1,4 VDW: |
2.6306 |
|
| Total: |
6.6228 |
|
|
|
1:00 |
6.623 |
kcal/mole |
|
|
| Stretch: |
3.8797 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.107 |
|
| Torsion: |
1.142 |
|
| Non-1,4 VDW: |
-0.0683 |
|
| 1,4 VDW: |
3.0779 |
|
| Total: |
8.3843 |
|
|
|
1:00 |
8.384 |
kcal/mole |
|
|
| Stretch: |
3.8791 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
2.3623 |
|
| Non-1,4 VDW: |
-0.0384 |
|
| 1,4 VDW: |
3.5466 |
|
| Total: |
10.1026 |
|
|
|
1:00 |
10.103 |
kcal/mole |
|
|
| Stretch: |
3.8795 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
1.4311 |
|
| Non-1,4 VDW: |
-0.1538 |
|
| 1,4 VDW: |
3.1002 |
|
| Total: |
8.6099 |
|
|
|
1:00 |
8.61 |
kcal/mole |
|
|
| Stretch: |
3.8798 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
0.3648 |
|
| Non-1,4 VDW: |
1.0922 |
|
| 1,4 VDW: |
2.7569 |
|
| Total: |
8.4466 |
|
|
|
1:00 |
8.447 |
kcal/mole |
|
|
| Stretch: |
3.8814 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
1.3152 |
|
| Non-1,4 VDW: |
2.686 |
|
| 1,4 VDW: |
3.4229 |
|
| Total: |
11.6585 |
|
|
|
1:00 |
11.659 |
kcal/mole |
|
|
| Stretch: |
3.8813 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
2.3098 |
|
| Non-1,4 VDW: |
4.3677 |
|
| 1,4 VDW: |
4.053 |
|
| Total: |
14.9648 |
|
|
|
1:00 |
14.965 |
kcal/mole |
|
|
| Stretch: |
3.8824 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.107 |
|
| Torsion: |
1.3152 |
|
| Non-1,4 VDW: |
2.4698 |
|
| 1,4 VDW: |
3.4232 |
|
| Total: |
11.4436 |
|
|
|
1:00 |
11.444 |
kcal/mole |
|
|
| Stretch: |
3.8843 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
0.3649 |
|
| Non-1,4 VDW: |
0.9213 |
|
| 1,4 VDW: |
2.7578 |
|
| Total: |
8.2812 |
|
|
|
1:00 |
8.281 |
kcal/mole |
|
|
| Stretch: |
3.8858 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
1.4312 |
|
| Non-1,4 VDW: |
-0.1338 |
|
| 1,4 VDW: |
3.1018 |
|
| Total: |
8.6379 |
|
|
|
1:00 |
8.638 |
kcal/mole |
|
|
| Stretch: |
3.8852 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
2.3625 |
|
| Non-1,4 VDW: |
-0.0352 |
|
| 1,4 VDW: |
3.5483 |
|
| Total: |
10.1136 |
|
|
|
1:00 |
10.114 |
kcal/mole |
|
|
| Stretch: |
3.8859 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.1069 |
|
| Torsion: |
1.1422 |
|
| Non-1,4 VDW: |
-0.0957 |
|
| 1,4 VDW: |
3.08 |
|
| Total: |
8.3653 |
|
|
|
1:00 |
8.365 |
kcal/mole |
|
|
| Stretch: |
3.8862 |
|
| Bend: |
0.246 |
|
| Stretch-Bend: |
0.107 |
|
| Torsion: |
0.014 |
|
| Non-1,4 VDW: |
-0.2534 |
|
| 1,4 VDW: |
2.6335 |
|
| Total: |
6.6333 |
|
|
|
1:00 |
6.633 |
kcal/mole |
|
|
|
|
|