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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
PBEPBE/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8005 |
-0.5372 |
0.0119 |
|
0.8007 |
-0.5370 |
-0.0017 |
| O2 |
2.0821 |
-0.3288 |
-0.3838 |
|
2.0791 |
-0.3229 |
-0.4046 |
| O3 |
0.4370 |
-1.5619 |
0.5704 |
|
0.4418 |
-1.5693 |
0.5457 |
| C4 |
-0.0940 |
0.6740 |
-0.3066 |
|
-0.0966 |
0.6780 |
-0.2967 |
| C5 |
-1.5299 |
0.4252 |
0.1902 |
|
-1.5284 |
0.4221 |
0.2080 |
| O6 |
-2.1312 |
-0.7161 |
-0.3962 |
|
-2.1341 |
-0.7114 |
-0.3891 |
| N7 |
0.4093 |
1.9419 |
0.2318 |
|
0.4107 |
1.9387 |
0.2549 |
| H8 |
2.5955 |
-1.1273 |
-0.1520 |
|
2.5944 |
-1.1243 |
-0.1877 |
| H9 |
-0.1292 |
0.7603 |
-1.4104 |
|
-0.1404 |
0.7793 |
-1.3989 |
| H10 |
-1.5223 |
0.3619 |
1.3006 |
|
-1.5120 |
0.3438 |
1.3174 |
| H11 |
-2.1383 |
1.3019 |
-0.0917 |
|
-2.1392 |
1.3024 |
-0.0572 |
| H12 |
-1.6742 |
-1.4973 |
-0.0381 |
|
-1.6741 |
-1.4971 |
-0.0453 |
| H13 |
1.3121 |
2.1943 |
-0.1747 |
|
1.3102 |
2.1969 |
-0.1553 |
| H14 |
0.5277 |
1.8952 |
1.2477 |
|
0.5371 |
1.8782 |
1.2691 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3575 |
1.2223 |
1.5390 |
2.5276 |
2.9653 |
2.5193 |
1.8966 |
2.1379 |
2.8043 |
3.4683 |
2.6548 |
2.7852 |
2.7419 |
| O2 |
1.3575 |
| 2.2666 |
2.3973 |
3.7343 |
4.2311 |
2.8867 |
0.9772 |
2.6701 |
4.0381 |
4.5339 |
3.9490 |
2.6462 |
3.1661 |
| O3 |
1.2223 |
2.2666 |
| 2.4597 |
2.8216 |
2.8714 |
3.5202 |
2.3172 |
3.1043 |
2.8413 |
3.9079 |
2.1981 |
3.9281 |
3.5239 |
| C4 |
1.5390 |
2.3973 |
2.4597 |
|
1.5396 |
2.4679 |
1.4666 |
3.2407 |
1.1077 |
2.1726 |
2.1493 |
2.6987 |
2.0751 |
2.0721 |
| C5 |
2.5276 |
3.7343 |
2.8216 |
1.5396 |
|
1.4171 |
2.4622 |
4.4211 |
2.1532 |
1.1122 |
1.1037 |
1.9413 |
3.3675 |
2.7409 |
| O6 |
2.9653 |
4.2311 |
2.8714 |
2.4679 |
1.4171 |
| 3.7301 |
4.7508 |
2.6864 |
2.1005 |
2.0409 |
0.9732 |
4.5140 |
4.0732 |
| N7 |
2.5193 |
2.8867 |
3.5202 |
1.4666 |
2.4622 |
3.7301 |
| 3.7877 |
2.0936 |
2.7146 |
2.6466 |
4.0300 |
1.0218 |
1.0238 |
| H8 |
1.8966 |
0.9772 |
2.3172 |
3.2407 |
4.4211 |
4.7508 |
3.7877 |
| 3.5455 |
4.6134 |
5.3210 |
4.2872 |
3.5610 |
3.9205 |
| H9 |
2.1379 |
2.6701 |
3.1043 |
1.1077 |
2.1532 |
2.6864 |
2.0936 |
3.5455 |
| 3.0739 |
2.4636 |
3.0605 |
2.3792 |
2.9639 |
| H10 |
2.8043 |
4.0381 |
2.8413 |
2.1726 |
1.1122 |
2.1005 |
2.7146 |
4.6134 |
3.0739 |
| 1.7893 |
2.2961 |
3.6834 |
2.5605 |
| H11 |
3.4683 |
4.5339 |
3.9079 |
2.1493 |
1.1037 |
2.0409 |
2.6466 |
5.3210 |
2.4636 |
1.7893 |
| 2.8379 |
3.5649 |
3.0420 |
| H12 |
2.6548 |
3.9490 |
2.1981 |
2.6987 |
1.9413 |
0.9732 |
4.0300 |
4.2872 |
3.0605 |
2.2961 |
2.8379 |
| 4.7502 |
4.2438 |
| H13 |
2.7852 |
2.6462 |
3.9281 |
2.0751 |
3.3675 |
4.5140 |
1.0218 |
3.5610 |
2.3792 |
3.6834 |
3.5649 |
4.7502 |
| 1.6517 |
| H14 |
2.7419 |
3.1661 |
3.5239 |
2.0721 |
2.7409 |
4.0732 |
1.0238 |
3.9205 |
2.9639 |
2.5605 |
3.0420 |
4.2438 |
1.6517 |
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Maximum atom distance is 5.3210Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.373 |
|
C1 |
C4 |
N7 |
113.886 |
|
O2 |
C1 |
O3 |
122.866 |
|
O2 |
C1 |
C4 |
111.569 |
|
O3 |
C1 |
C4 |
125.555 |
|
C4 |
C5 |
O6 |
113.099 |
|
C5 |
C4 |
N7 |
109.954 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.538 |
|
C1 |
C4 |
H9 |
106.618 |
|
C4 |
C5 |
H10 |
108.963 |
|
C4 |
C5 |
H11 |
107.657 |
|
C4 |
N7 |
H13 |
111.760 |
|
C4 |
N7 |
H14 |
111.380 |
|
C5 |
C4 |
H9 |
107.733 |
|
C5 |
O6 |
H12 |
107.154 |
|
O6 |
C5 |
H10 |
111.731 |
|
O6 |
C5 |
H11 |
107.468 |
|
N7 |
C4 |
H9 |
108.019 |
|
H10 |
C5 |
H11 |
107.694 |
|
H13 |
N7 |
H14 |
107.688 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.