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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
PBE1PBE/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7660 |
-0.5470 |
-0.0046 |
|
-0.7656 |
0.5475 |
0.0088 |
| O2 |
2.0478 |
-0.3571 |
-0.3439 |
|
-2.0502 |
0.3629 |
-0.3228 |
| O3 |
0.3764 |
-1.5559 |
0.5287 |
|
-0.3710 |
1.5489 |
0.5524 |
| C4 |
-0.0830 |
0.6780 |
-0.3130 |
|
0.0800 |
-0.6738 |
-0.3227 |
| C5 |
-1.5050 |
0.4553 |
0.1860 |
|
1.5061 |
-0.4587 |
0.1679 |
| O6 |
-2.0934 |
-0.6870 |
-0.3713 |
|
2.0909 |
0.6906 |
-0.3787 |
| N7 |
0.4539 |
1.9160 |
0.2239 |
|
-0.4534 |
-1.9185 |
0.2019 |
| H8 |
2.5343 |
-1.1561 |
-0.1061 |
|
-2.5342 |
1.1589 |
-0.0706 |
| H9 |
-0.1217 |
0.7666 |
-1.4047 |
|
0.1100 |
-0.7478 |
-1.4157 |
| H10 |
-1.4960 |
0.4090 |
1.2856 |
|
1.5059 |
-0.4271 |
1.2681 |
| H11 |
-2.1027 |
1.3197 |
-0.1069 |
|
2.1008 |
-1.3194 |
-0.1412 |
| H12 |
-1.6368 |
-1.4451 |
0.0035 |
|
1.6378 |
1.4439 |
0.0098 |
| H13 |
1.3550 |
2.1264 |
-0.1837 |
|
-1.3580 |
-2.1229 |
-0.2013 |
| H14 |
0.5776 |
1.8500 |
1.2269 |
|
-0.5692 |
-1.8658 |
1.2067 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3395 |
1.2058 |
1.5220 |
2.4897 |
2.8863 |
2.4932 |
1.8730 |
2.1152 |
2.7741 |
3.4241 |
2.5651 |
2.7434 |
2.7014 |
| O2 |
1.3395 |
| 2.2343 |
2.3691 |
3.6829 |
4.1544 |
2.8337 |
0.9652 |
2.6636 |
3.9750 |
4.4827 |
3.8575 |
2.5833 |
3.0822 |
| O3 |
1.2058 |
2.2343 |
| 2.4310 |
2.7753 |
2.7685 |
3.4861 |
2.2846 |
3.0627 |
2.8177 |
3.8495 |
2.0834 |
3.8761 |
3.4825 |
| C4 |
1.5220 |
2.3691 |
2.4310 |
|
1.5234 |
2.4307 |
1.4523 |
3.2026 |
1.0959 |
2.1505 |
2.1292 |
2.6499 |
2.0451 |
2.0449 |
| C5 |
2.4897 |
3.6829 |
2.7753 |
1.5234 |
|
1.4006 |
2.4438 |
4.3587 |
2.1309 |
1.1007 |
1.0909 |
1.9137 |
3.3330 |
2.7140 |
| O6 |
2.8863 |
4.1544 |
2.7685 |
2.4307 |
1.4006 |
| 3.6904 |
4.6590 |
2.6587 |
2.0745 |
2.0241 |
0.9611 |
4.4545 |
4.0156 |
| N7 |
2.4932 |
2.8337 |
3.4861 |
1.4523 |
2.4438 |
3.6904 |
| 3.7249 |
2.0748 |
2.6833 |
2.6459 |
3.9644 |
1.0112 |
1.0128 |
| H8 |
1.8730 |
0.9652 |
2.2846 |
3.2026 |
4.3587 |
4.6590 |
3.7249 |
| 3.5266 |
4.5420 |
5.2565 |
4.1825 |
3.4887 |
3.8265 |
| H9 |
2.1152 |
2.6636 |
3.0627 |
1.0959 |
2.1309 |
2.6587 |
2.0748 |
3.5266 |
| 3.0421 |
2.4319 |
3.0282 |
2.3496 |
2.9305 |
| H10 |
2.7741 |
3.9750 |
2.8177 |
2.1505 |
1.1007 |
2.0745 |
2.6833 |
4.5420 |
3.0421 |
| 1.7710 |
2.2586 |
3.6382 |
2.5258 |
| H11 |
3.4241 |
4.4827 |
3.8495 |
2.1292 |
1.0909 |
2.0241 |
2.6459 |
5.2565 |
2.4319 |
1.7710 |
| 2.8059 |
3.5514 |
3.0404 |
| H12 |
2.5651 |
3.8575 |
2.0834 |
2.6499 |
1.9137 |
0.9611 |
3.9644 |
4.1825 |
3.0282 |
2.2586 |
2.8059 |
| 4.6627 |
4.1542 |
| H13 |
2.7434 |
2.5833 |
3.8761 |
2.0451 |
3.3330 |
4.4545 |
1.0112 |
3.4887 |
2.3496 |
3.6382 |
3.5514 |
4.6627 |
| 1.6342 |
| H14 |
2.7014 |
3.0822 |
3.4825 |
2.0449 |
2.7140 |
4.0156 |
1.0128 |
3.8265 |
2.9305 |
2.5258 |
3.0404 |
4.1542 |
1.6342 |
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Maximum atom distance is 5.2565Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.676 |
|
C1 |
C4 |
N7 |
113.889 |
|
O2 |
C1 |
O3 |
122.675 |
|
O2 |
C1 |
C4 |
111.614 |
|
O3 |
C1 |
C4 |
125.644 |
|
C4 |
C5 |
O6 |
112.396 |
|
C5 |
C4 |
N7 |
110.398 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.612 |
|
C1 |
C4 |
H9 |
106.657 |
|
C4 |
C5 |
H10 |
109.011 |
|
C4 |
C5 |
H11 |
107.918 |
|
C4 |
N7 |
H13 |
110.962 |
|
C4 |
N7 |
H14 |
110.837 |
|
C5 |
C4 |
H9 |
107.766 |
|
C5 |
O6 |
H12 |
106.772 |
|
O6 |
C5 |
H10 |
111.507 |
|
O6 |
C5 |
H11 |
108.015 |
|
N7 |
C4 |
H9 |
108.203 |
|
H10 |
C5 |
H11 |
107.824 |
|
H13 |
N7 |
H14 |
107.692 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.