| Parameters (Bond lengths, Angles) |
B3LYP Values (Computed) |
Observed Values |
| Isolated |
Zw |
Ref.-31 |
Ref.-6 |
| r(C1-C2) |
1.393 |
1.398 |
1.382 |
-- |
| r(C1-C6) |
1.397 |
1.394 |
1.374 |
-- |
| r(C1-O22) |
1.368 |
1.369 |
-- |
1.367 |
| r(C2-C3) |
1.396 |
1.391 |
1.391 |
-- |
| r(C2-H7) |
1.086 |
1.085 |
0.950 |
-- |
| r(C3-C4) |
1.397 |
1.401 |
-- |
1.398 |
| r(C3-H8) |
1.086 |
1.085 |
-- |
1.085 |
| r(C4-C5) |
1.403 |
1.400 |
1.390 |
-- |
| r(C4-C11) |
1.512 |
1.515 |
-- |
1.539 |
| r(C5-C6) |
1.388 |
1.394 |
1.388 |
-- |
| r(C5-H9) |
1.086 |
1.086 |
0.950 |
-- |
| r(C6-H10) |
1.083 |
1.084 |
0.950 |
-- |
| r(C11-C12) |
1.548 |
1.539 |
-- |
1.539 |
| r(C11-H13) |
1.095 |
1.092 |
-- |
1.088 |
| r(C11-H14) |
1.092 |
1.094 |
-- |
1.094 |
| r(C12-H15) |
1.095 |
1.088 |
-- |
1.094 |
| r(C12-N16) |
1.472 |
1.512 |
-- |
1.488 |
| r(C12-C19) |
1.541 |
1.564 |
-- |
1.529 |
| r(N16-H17) |
1.015 |
1.020 |
-- |
1.015 |
| r(N16-H18) |
1.015 |
1.022 |
-- |
1.048 |
| r(N16-H24) |
-- |
1.045 |
-- |
-- |
| r(C19-O20) |
1.203 |
1.243 |
-- |
1.242 |
| r(C19-O21) |
1.342 |
1.261 |
-- |
1.259 |
| r(OH)/OH |
0.963 |
0.965 |
-- |
0.981 |
| r(OH)/COOH |
0.983 |
-- |
-- |
-- |
| α(C2-C1-C6) |
119.7 |
119.8 |
120.9 |
-- |
| α(C2-C1-O22) |
123.0 |
122.5 |
-- |
121.8 |
| α(C6-C1-O22) |
117.3 |
117.6 |
-- |
117.9 |
| α(C1-C2-C3) |
119.8 |
119.8 |
119.9 |
-- |
| α(C1-C2-H7) |
120.2 |
120.0 |
120.1 |
-- |
| α(C3-C2-H7) |
120.0 |
120.1 |
120.1 |
-- |
| α(C2-C3-C4) |
121.4 |
121.3 |
121.1 |
-- |
| α(C2-C3-H8) |
118.9 |
118.7 |
119.5 |
-- |
| α(C4-C3-H8) |
119.7 |
119.9 |
119.5 |
-- |
| α(C3-C4-C5) |
117.7 |
117.9 |
118.2 |
-- |
| α(C3-C4-C11) |
121.4 |
121.2 |
120.7 |
-- |
| α(C5-C4-C11) |
120.9 |
120.9 |
120.9 |
-- |
| α(C4-C5-C6) |
121.6 |
121.5 |
120.8 |
-- |
| α(C4-C5-H9) |
119.5 |
119.6 |
119.6 |
-- |
| α(C6-C5-H9) |
118.9 |
118.8 |
119.6 |
-- |
| α(C1-C6-C5) |
119.8 |
119.6 |
120.1 |
-- |
| α(C1-C6-H10) |
119.0 |
119.5 |
119.9 |
-- |
| α(C5-C6-H10) |
121.2 |
120.8 |
119.9 |
-- |
| α(C4-C11-C12) |
113.4 |
114.2 |
-- |
114.5 |
| α(C4-C11-H13) |
109.8 |
110.7 |
109.6 |
-- |
| α(C4-C11-H14) |
110.6 |
109.7 |
109.6 |
-- |
| α(C12-C11-H13) |
108.6 |
106.1 |
109.6 |
-- |
| α(C12-C11-H14) |
107.2 |
109.1 |
109.6 |
-- |
| α(H13-C11-H14) |
107.0 |
106.8 |
108.1 |
-- |
| α(C11-C12-H15) |
108.4 |
110.5 |
107.4 |
-- |
| α(C11-C12-N16) |
111.1 |
111.0 |
-- |
110.8 |
| α(C11-C12-C19) |
108.3 |
111.5 |
-- |
111.1 |
| α(H15-C12-N16) |
112.7 |
107.8 |
107.4 |
-- |
| α(H15-C12-C19) |
106.5 |
109.8 |
107.4 |
-- |
| α(N16-C12-C19) |
109.6 |
106.1 |
111.2 |
-- |
| α(C12-N16-H17) |
111.4 |
112.4 |
-- |
-- |
| α(C12-N16-H18) |
111.2 |
113.5 |
107.4 |
-- |
| α(C12-N16-H24) |
-- |
102.8 |
-- |
-- |
| α(H17-N16-H18) |
107.1 |
107.8 |
-- |
108.2 |
| α(H17-N16-H24) |
-- |
108.4 |
-- |
-- |
| α(H18-N16-H24) |
-- |
111.7 |
-- |
-- |
| α(C12-C19-O20) |
122.8 |
116.0 |
125.2 |
-- |
| α(C12-C19-O21) |
114.1 |
114.9 |
-- |
117.0 |
| α(O20-C19-O21) |
123.1 |
129.1 |
-- |
126.4 |
| α(C19-O21-H22)/COOH |
105.4 |
-- |
-- |
-- |
| α(C1-O22-H23) |
109.9 |
110.1 |
-- |
111.1 |
| δ(C6-C1-C2-C3) |
-0.2 |
-0.1 |
-- |
-- |
| δ(C6-C1-C2-H7) |
179.3 |
179.7 |
-- |
-- |
| δ(O22-C1-C2-C3) |
-179.9 |
-179.9 |
-- |
-- |
| δ(O22-C1-C2-H7) |
-0.4 |
-0.1 |
-- |
-- |
| δ(C2-C1-C6-C5) |
0.3 |
0.1 |
-- |
-- |
| δ(C2-C1-C6-H10) |
-179.3 |
-179.6 |
-- |
-- |
| δ(O22-C1-C6-C5) |
-180.0 |
-179.9 |
-- |
-- |
| δ(O22-C1-C6-H10) |
0.5 |
0.2 |
-- |
-- |
| δ(C2-C1-O22-H23) |
1.1 |
0.8 |
-- |
-- |
| δ(C6-C1-O22-H23) |
-178.6 |
-179.0 |
-- |
-- |
| δ(C1-C2-C3-C4) |
-0.1 |
-0.0 |
-- |
-- |
| δ(C1-C2-C3-H8) |
178.9 |
179.6 |
-- |
-- |
| δ(H7-C2-C3-C4) |
-179.6 |
-179.8 |
-- |
-- |
| δ(H7-C2-C3-H8) |
-0.6 |
-0.1 |
-- |
-- |
| δ(C2-C3-C4-C5) |
0.4 |
0.1 |
-- |
-- |
| δ(C2-C3-C4-C11) |
-179.1 |
-179.6 |
-177.8 |
-- |
| δ(H8-C3-C4-C5) |
-178.6 |
-179.5 |
-- |
-- |
| δ(H9-C3-C4-C11) |
1.9 |
0.8 |
-- |
-- |
| δ(C3-C4-C5-C6) |
-0.3 |
-0.1 |
-- |
-- |
| δ(C3-C4-C5-H9) |
179.0 |
179.1 |
-- |
-- |
| δ(C11-C4-C5-C6) |
179.2 |
179.6 |
178.7 |
-- |
| δ(C11-C4-C5-H9) |
-1.5 |
-1.3 |
-- |
-- |
| δ(C3-C4-C11-C12) |
106.8 |
68.8 |
-- |
-- |
| δ(C3-C4-C11-H13) |
-14.9 |
-50.8 |
-- |
-- |
| δ(C3-C4-C11-H14) |
-132.8 |
-168.4 |
-- |
-- |
| δ(C5-C4-C11-C12) |
-72.7 |
-110.8 |
-- |
-- |
| δ(C5-C4-C11-H13) |
165.6 |
129.5 |
-- |
-- |
| δ(C5-C4-C11-H14) |
47.8 |
12.0 |
-- |
-- |
| δ(C4-C5-C6-C1) |
-0.0 |
-0.0 |
-- |
-- |
| δ(C4-C5-C6-H10) |
179.5 |
179.7 |
-- |
-- |
| δ(H9-C5-C6-C1) |
-179.4 |
-179.1 |
-- |
-- |
| δ(H9-C5-C6-H10) |
0.2 |
0.6 |
-- |
-- |
| δ(C4-C11-C12-H15) |
60.4 |
-60.9 |
-- |
-- |
| δ(C4-C11-C12-N16) |
-63.9 |
58.6 |
-- |
--- |
| δ(C4-C11-C12-C19) |
175.6 |
176.7 |
170.36 |
-- |
| δ(H13-C11-C12-H15) |
-177.2 |
61.3 |
-- |
-- |
| δ(H13-C11-C12-N16) |
58.4 |
-179.1 |
-- |
-- |
| δ(H13-C11-C12-C19) |
-62.1 |
-61.1 |
-- |
-- |
| δ(H14-C11-C12-H15) |
-61.9 |
176.0 |
-- |
-- |
| δ(H14-C11-C12-N16) |
173.7 |
-64.4 |
-- |
-- |
| δ(H14-C11-C12-C19) |
53.2 |
53.6 |
-- |
--- |
| δ(C11-C12-N16-H17) |
150.2 |
-137.0 |
-- |
-- |
| δ(C11-C12-N16-H18) |
30.9 |
-14.3 |
-- |
-- |
| δ(C11-C12-N16-H24) |
-- |
106.5 |
-- |
-- |
| δ(H15-C12-N16-H17) |
28.4 |
-15.9 |
-- |
-- |
| δ(H15-C12-N16-H18) |
-91.0 |
106.9 |
-- |
-- |
| δ(H15-C12-N16-H24) |
-- |
-132.3 |
-- |
-- |
| δ(C19-C12-N16-H17) |
-90.1 |
101.7 |
-- |
-- |
| δ(C19-C12-N16-H18) |
150.5 |
-135.5 |
-- |
-- |
| δ(C19-C12-N16-H24) |
-- |
-14.7 |
-- |
-- |
| δ(C11-C12-C19-O20) |
-72.8 |
69.2 |
-- |
--- |
| δ(C11-C12-C19-O21) |
105.3 |
-109.6 |
-- |
-- |
| δ(H15-C12-C19-O20) |
43.6 |
-53.6 |
-- |
-- |
| δ(H15-C12-C19-O21) |
-138.2 |
127.6 |
-- |
-- |
| δ(N16-C12-C19-O20) |
165.8 |
-169.8 |
-- |
-- |
| δ(N16-C12-C19-O21) |
-16.0 |
11.3 |
-- |
-- |
| δ(C12-C19-O21-H22)/COOH |
3.3 |
-- |
-- |
-- |
| δ(O20-C19-O21-H22) |
-178.5 |
-- |
-- |
-- |
The bond lengths and angles are measured in units of Å and degrees (0) respectively. |
