| Theoretical |
|
Bond lengths(Å) |
| O(9)-H(24) |
0.971 |
N(12)-C(13) |
1.365 |
| C(6)-H(23) |
1.098 |
O(10)-H(11) |
1.0 |
| C(3)-H(22) |
1.102 |
C(5)-O(10) |
1.379 |
| C(2)-H(21) |
1.104 |
C(7)-O(9) |
1.349 |
| O(8)-H(11) |
1.007 |
C(7)-O(8) |
1.229 |
| N(12)-C(1) |
1.35 |
C(4)-C(7) |
1.366 |
| C(16)-H(20) |
1.1 |
C(6)-C(1) |
1.346 |
| C(16)-H(19) |
1.102 |
C(5)-C(6) |
1.345 |
| C(15)-H(18) |
1.105 |
C(4)-C(5) |
1.35 |
| N(12)-H(17) |
1.01 |
C(3)-C(4) |
1.339 |
| C(15)-C(16) |
1.342 |
C(2)-C(3) |
1.342 |
| C(13)-C(15) |
1.36 |
C(1)-C(2) |
1.348 |
| C(13)-O(14) |
1.206 |
|
|
| Bond angles (°) |
| H(20)-C(16)-C(15) |
122.966 |
O(9)-C(7)-O(8) |
119.333 |
| C(15)-C(13)-O(14) |
124.552 |
O(9)-C(7)-C(4) |
125.455 |
| C(15)-C(13)-N(12) |
111.542 |
O(8)-C(7)-C(4) |
115.212 |
| O(14)-C(13)-N(12) |
123.905 |
C(7)-C(4)-C(5) |
114.09 |
| C(1)-N(12)-H(17) |
109.793 |
C(7)-C(4)-C(3) |
124.218 |
| C(1)-N(12)-C(13) |
133.388 |
N(12)-C(1)-C(6) |
126.721 |
| H(17)-N(12)-C(13) |
116.819 |
N(12)-C(1)-C(2) |
115.026 |
| |
|
|
|
| Torsional angles (°) |
| C(5)-C(4)-C(7)-O(9) |
178.807 |
|
|
| C(3)-C(4)-C(7)-O(8) |
179.382 |
|
|
|
Intermolecular H- bond (Dimer) |
| Bond lengths(Å) |
|
Bond angles (°) |
|
| O(9)-H(10) |
1.010 |
O(26)-H(10)-O(9) |
176.73 |
| H(10)-O(26) |
1.075 |
O(8)-H(28)-O(27) |
179.427 |
| O(27)-H(28) |
0.991 |
O(11)-H(12)-O(8) |
164.782 |
| H(28)-O(8) |
1.072 |
O(29)-H(39)-O(26) |
164.113 |
| O(11)-H(12) |
0.995 |
|
|
| H(12)-O(8) |
1.061 |
|
|
| O(29)-H(39) |
1.003 |
|
|
| O(26)-H(39) |
1.073 |
|
|
|
