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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
CCD/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7872 |
-0.5439 |
0.0055 |
|
-0.7869 |
-0.5444 |
-0.0064 |
| O2 |
2.0641 |
-0.3318 |
-0.3667 |
|
-2.0608 |
-0.3382 |
0.3791 |
| O3 |
0.4143 |
-1.5604 |
0.5470 |
|
-0.4179 |
-1.5531 |
-0.5649 |
| C4 |
-0.0916 |
0.6710 |
-0.3089 |
|
0.0938 |
0.6668 |
0.3173 |
| C5 |
-1.5199 |
0.4361 |
0.1988 |
|
1.5180 |
0.4399 |
-0.2054 |
| O6 |
-2.1218 |
-0.6929 |
-0.3894 |
|
2.1254 |
-0.6967 |
0.3623 |
| N7 |
0.4329 |
1.9251 |
0.2258 |
|
-0.4359 |
1.9277 |
-0.1958 |
| H8 |
2.5531 |
-1.1329 |
-0.1273 |
|
-2.5513 |
-1.1364 |
0.1327 |
| H9 |
-0.1316 |
0.7568 |
-1.4112 |
|
0.1428 |
0.7374 |
1.4203 |
| H10 |
-1.4998 |
0.3718 |
1.3079 |
|
1.4887 |
0.3908 |
-1.3150 |
| H11 |
-2.1219 |
1.3180 |
-0.0743 |
|
2.1216 |
1.3184 |
0.0749 |
| H12 |
-1.6531 |
-1.4543 |
-0.0285 |
|
1.6542 |
-1.4534 |
-0.0051 |
| H13 |
1.3461 |
2.1251 |
-0.1808 |
|
-1.3458 |
2.1215 |
0.2211 |
| H14 |
0.5711 |
1.8414 |
1.2342 |
|
-0.5823 |
1.8578 |
-1.2040 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3468 |
1.2106 |
1.5321 |
2.5141 |
2.9395 |
2.5040 |
1.8662 |
2.1314 |
2.7866 |
3.4549 |
2.6048 |
2.7333 |
2.6919 |
| O2 |
1.3468 |
| 2.2508 |
2.3782 |
3.7087 |
4.2015 |
2.8469 |
0.9687 |
2.6640 |
4.0001 |
4.5088 |
3.8977 |
2.5664 |
3.0845 |
| O3 |
1.2106 |
2.2508 |
| 2.4429 |
2.8015 |
2.8393 |
3.5003 |
2.2829 |
3.0825 |
2.8243 |
3.8864 |
2.1486 |
3.8706 |
3.4741 |
| C4 |
1.5321 |
2.3782 |
2.4429 |
|
1.5339 |
2.4472 |
1.4607 |
3.2065 |
1.1064 |
2.1649 |
2.1437 |
2.6521 |
2.0489 |
2.0470 |
| C5 |
2.5141 |
3.7087 |
2.8015 |
1.5339 |
|
1.4082 |
2.4558 |
4.3769 |
2.1500 |
1.1111 |
1.1022 |
1.9087 |
3.3482 |
2.7238 |
| O6 |
2.9395 |
4.2015 |
2.8393 |
2.4472 |
1.4082 |
| 3.7093 |
4.7029 |
2.6659 |
2.0980 |
2.0355 |
0.9642 |
4.4734 |
4.0386 |
| N7 |
2.5040 |
2.8469 |
3.5003 |
1.4607 |
2.4558 |
3.7093 |
| 3.7378 |
2.0889 |
2.7054 |
2.6430 |
3.9795 |
1.0194 |
1.0213 |
| H8 |
1.8662 |
0.9687 |
2.2829 |
3.2065 |
4.3769 |
4.7029 |
3.7378 |
| 3.5252 |
4.5552 |
5.2787 |
4.2196 |
3.4749 |
3.8247 |
| H9 |
2.1314 |
2.6640 |
3.0825 |
1.1064 |
2.1500 |
2.6659 |
2.0889 |
3.5252 |
| 3.0682 |
2.4625 |
3.0192 |
2.3600 |
2.9442 |
| H10 |
2.7866 |
4.0001 |
2.8243 |
2.1649 |
1.1111 |
2.0980 |
2.7054 |
4.5552 |
3.0682 |
| 1.7869 |
2.2681 |
3.6592 |
2.5404 |
| H11 |
3.4549 |
4.5088 |
3.8864 |
2.1437 |
1.1022 |
2.0355 |
2.6430 |
5.2787 |
2.4625 |
1.7869 |
| 2.8120 |
3.5622 |
3.0394 |
| H12 |
2.6048 |
3.8977 |
2.1486 |
2.6521 |
1.9087 |
0.9642 |
3.9795 |
4.2196 |
3.0192 |
2.2681 |
2.8120 |
| 4.6723 |
4.1717 |
| H13 |
2.7333 |
2.5664 |
3.8706 |
2.0489 |
3.3482 |
4.4734 |
1.0194 |
3.4749 |
2.3600 |
3.6592 |
3.5622 |
4.6723 |
| 1.6381 |
| H14 |
2.6919 |
3.0845 |
3.4741 |
2.0470 |
2.7238 |
4.0386 |
1.0213 |
3.8247 |
2.9442 |
2.5404 |
3.0394 |
4.1717 |
1.6381 |
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Maximum atom distance is 5.2787Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.165 |
|
C1 |
C4 |
N7 |
113.562 |
|
O2 |
C1 |
O3 |
123.224 |
|
O2 |
C1 |
C4 |
111.235 |
|
O3 |
C1 |
C4 |
125.518 |
|
C4 |
C5 |
O6 |
112.490 |
|
C5 |
C4 |
N7 |
110.162 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
106.260 |
|
C1 |
C4 |
H9 |
106.652 |
|
C4 |
C5 |
H10 |
108.810 |
|
C4 |
C5 |
H11 |
107.696 |
|
C4 |
N7 |
H13 |
110.129 |
|
C4 |
N7 |
H14 |
109.858 |
|
C5 |
C4 |
H9 |
107.943 |
|
C5 |
O6 |
H12 |
105.602 |
|
O6 |
C5 |
H10 |
112.227 |
|
O6 |
C5 |
H11 |
107.731 |
|
N7 |
C4 |
H9 |
108.129 |
|
H10 |
C5 |
H11 |
107.672 |
|
H13 |
N7 |
H14 |
106.779 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.