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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for HO2CCHNH2CH2OH (Serine)
1A C1
1910171554
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N
B3PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7773 |
-0.5446 |
-0.0009 |
|
-0.7758 |
0.5466 |
0.0118 |
| O2 |
2.0600 |
-0.3435 |
-0.3524 |
|
-2.0615 |
0.3534 |
-0.3328 |
| O3 |
0.3951 |
-1.5634 |
0.5357 |
|
-0.3869 |
1.5574 |
0.5586 |
| C4 |
-0.0882 |
0.6773 |
-0.3106 |
|
0.0841 |
-0.6735 |
-0.3199 |
| C5 |
-1.5158 |
0.4454 |
0.1898 |
|
1.5159 |
-0.4518 |
0.1729 |
| O6 |
-2.1058 |
-0.6950 |
-0.3786 |
|
2.1049 |
0.6942 |
-0.3851 |
| N7 |
0.4410 |
1.9233 |
0.2250 |
|
-0.4446 |
-1.9249 |
0.2035 |
| H8 |
2.5498 |
-1.1446 |
-0.1141 |
|
-2.5474 |
1.1527 |
-0.0807 |
| H9 |
-0.1264 |
0.7646 |
-1.4038 |
|
0.1141 |
-0.7468 |
-1.4144 |
| H10 |
-1.5024 |
0.3974 |
1.2908 |
|
1.5107 |
-0.4179 |
1.2745 |
| H11 |
-2.1143 |
1.3144 |
-0.0953 |
|
2.1099 |
-1.3186 |
-0.1277 |
| H12 |
-1.6352 |
-1.4508 |
-0.0066 |
|
1.6390 |
1.4464 |
-0.0000 |
| H13 |
1.3425 |
2.1416 |
-0.1835 |
|
-1.3496 |
-2.1355 |
-0.2011 |
| H14 |
0.5649 |
1.8605 |
1.2304 |
|
-0.5610 |
-1.8747 |
1.2105 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3451 |
1.2133 |
1.5291 |
2.5049 |
2.9117 |
2.5010 |
1.8747 |
2.1211 |
2.7844 |
3.4389 |
2.5771 |
2.7511 |
2.7103 |
| O2 |
1.3451 |
| 2.2469 |
2.3788 |
3.7017 |
4.1807 |
2.8448 |
0.9688 |
2.6671 |
3.9924 |
4.4988 |
3.8729 |
2.5921 |
3.0981 |
| O3 |
1.2133 |
2.2469 |
| 2.4435 |
2.7940 |
2.8009 |
3.5009 |
2.2891 |
3.0747 |
2.8311 |
3.8700 |
2.1045 |
3.8912 |
3.4978 |
| C4 |
1.5291 |
2.3788 |
2.4435 |
|
1.5304 |
2.4410 |
1.4558 |
3.2120 |
1.0974 |
2.1547 |
2.1347 |
2.6485 |
2.0511 |
2.0496 |
| C5 |
2.5049 |
3.7017 |
2.7940 |
1.5304 |
|
1.4042 |
2.4524 |
4.3760 |
2.1381 |
1.1022 |
1.0930 |
1.9101 |
3.3445 |
2.7230 |
| O6 |
2.9117 |
4.1807 |
2.8009 |
2.4410 |
1.4042 |
| 3.7022 |
4.6847 |
2.6645 |
2.0843 |
2.0293 |
0.9649 |
4.4693 |
4.0314 |
| N7 |
2.5010 |
2.8448 |
3.5009 |
1.4558 |
2.4524 |
3.7022 |
| 3.7382 |
2.0779 |
2.6909 |
2.6463 |
3.9685 |
1.0135 |
1.0150 |
| H8 |
1.8747 |
0.9688 |
2.2891 |
3.2120 |
4.3760 |
4.6847 |
3.7382 |
| 3.5314 |
4.5576 |
5.2726 |
4.1975 |
3.5016 |
3.8443 |
| H9 |
2.1211 |
2.6671 |
3.0747 |
1.0974 |
2.1381 |
2.6645 |
2.0779 |
3.5314 |
| 3.0478 |
2.4425 |
3.0226 |
2.3543 |
2.9356 |
| H10 |
2.7844 |
3.9924 |
2.8311 |
2.1547 |
1.1022 |
2.0843 |
2.6909 |
4.5576 |
3.0478 |
| 1.7710 |
2.2620 |
3.6481 |
2.5334 |
| H11 |
3.4389 |
4.4988 |
3.8700 |
2.1347 |
1.0930 |
2.0293 |
2.6463 |
5.2726 |
2.4425 |
1.7710 |
| 2.8078 |
3.5554 |
3.0387 |
| H12 |
2.5771 |
3.8729 |
2.1045 |
2.6485 |
1.9101 |
0.9649 |
3.9685 |
4.1975 |
3.0226 |
2.2620 |
2.8078 |
| 4.6693 |
4.1635 |
| H13 |
2.7511 |
2.5921 |
3.8912 |
2.0511 |
3.3445 |
4.4693 |
1.0135 |
3.5016 |
2.3543 |
3.6481 |
3.5554 |
4.6693 |
| 1.6379 |
| H14 |
2.7103 |
3.0981 |
3.4978 |
2.0496 |
2.7230 |
4.0314 |
1.0150 |
3.8443 |
2.9356 |
2.5334 |
3.0387 |
4.1635 |
1.6379 |
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Maximum atom distance is 5.2726Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.918 |
|
C1 |
C4 |
N7 |
113.809 |
|
O2 |
C1 |
O3 |
122.788 |
|
O2 |
C1 |
C4 |
111.553 |
|
O3 |
C1 |
C4 |
125.613 |
|
C4 |
C5 |
O6 |
112.504 |
|
C5 |
C4 |
N7 |
110.397 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.110 |
|
C1 |
C4 |
H9 |
106.560 |
|
C4 |
C5 |
H10 |
108.777 |
|
C4 |
C5 |
H11 |
107.760 |
|
C4 |
N7 |
H13 |
111.060 |
|
C4 |
N7 |
H14 |
110.842 |
|
C5 |
C4 |
H9 |
107.775 |
|
C5 |
O6 |
H12 |
105.971 |
|
O6 |
C5 |
H10 |
111.965 |
|
O6 |
C5 |
H11 |
108.062 |
|
N7 |
C4 |
H9 |
108.125 |
|
H10 |
C5 |
H11 |
107.567 |
|
H13 |
N7 |
H14 |
107.698 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.