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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
mPW1PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7697 |
-0.5463 |
-0.0035 |
|
-0.7688 |
-0.5476 |
0.0030 |
| O2 |
2.0535 |
-0.3501 |
-0.3446 |
|
-2.0500 |
-0.3579 |
0.3571 |
| O3 |
0.3799 |
-1.5623 |
0.5277 |
|
-0.3818 |
-1.5561 |
-0.5444 |
| C4 |
-0.0853 |
0.6786 |
-0.3130 |
|
0.0869 |
0.6747 |
0.3209 |
| C5 |
-1.5097 |
0.4523 |
0.1888 |
|
1.5073 |
0.4572 |
-0.1955 |
| O6 |
-2.0965 |
-0.6891 |
-0.3741 |
|
2.1007 |
-0.6903 |
0.3479 |
| N7 |
0.4494 |
1.9187 |
0.2242 |
|
-0.4543 |
1.9206 |
-0.1959 |
| H8 |
2.5374 |
-1.1558 |
-0.1049 |
|
-2.5346 |
-1.1614 |
0.1112 |
| H9 |
-0.1232 |
0.7695 |
-1.4047 |
|
0.1337 |
0.7518 |
1.4133 |
| H10 |
-1.4978 |
0.4052 |
1.2887 |
|
1.4864 |
0.4241 |
-1.2958 |
| H11 |
-2.1093 |
1.3171 |
-0.1009 |
|
2.1080 |
1.3193 |
0.1002 |
| H12 |
-1.6232 |
-1.4423 |
0.0025 |
|
1.6254 |
-1.4394 |
-0.0343 |
| H13 |
1.3524 |
2.1304 |
-0.1838 |
|
-1.3542 |
2.1256 |
0.2221 |
| H14 |
0.5750 |
1.8498 |
1.2286 |
|
-0.5882 |
1.8643 |
-1.2001 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3427 |
1.2109 |
1.5256 |
2.4960 |
2.8936 |
2.4962 |
1.8726 |
2.1194 |
2.7779 |
3.4309 |
2.5552 |
2.7453 |
2.7014 |
| O2 |
1.3427 |
| 2.2430 |
2.3736 |
3.6911 |
4.1639 |
2.8362 |
0.9700 |
2.6675 |
3.9812 |
4.4909 |
3.8511 |
2.5827 |
3.0823 |
| O3 |
1.2109 |
2.2430 |
| 2.4382 |
2.7828 |
2.7764 |
3.4949 |
2.2848 |
3.0699 |
2.8242 |
3.8578 |
2.0743 |
3.8843 |
3.4888 |
| C4 |
1.5256 |
2.3736 |
2.4382 |
|
1.5270 |
2.4330 |
1.4533 |
3.2074 |
1.0961 |
2.1529 |
2.1329 |
2.6387 |
2.0473 |
2.0456 |
| C5 |
2.4960 |
3.6911 |
2.7828 |
1.5270 |
|
1.4014 |
2.4474 |
4.3648 |
2.1359 |
1.1009 |
1.0916 |
1.9071 |
3.3386 |
2.7167 |
| O6 |
2.8936 |
4.1639 |
2.7764 |
2.4330 |
1.4014 |
| 3.6933 |
4.6652 |
2.6615 |
2.0786 |
2.0248 |
0.9660 |
4.4588 |
4.0190 |
| N7 |
2.4962 |
2.8362 |
3.4949 |
1.4533 |
2.4474 |
3.6933 |
| 3.7311 |
2.0740 |
2.6861 |
2.6485 |
3.9549 |
1.0133 |
1.0146 |
| H8 |
1.8726 |
0.9700 |
2.2848 |
3.2074 |
4.3648 |
4.6652 |
3.7311 |
| 3.5320 |
4.5455 |
5.2638 |
4.1718 |
3.4943 |
3.8293 |
| H9 |
2.1194 |
2.6675 |
3.0699 |
1.0961 |
2.1359 |
2.6615 |
2.0740 |
3.5320 |
| 3.0457 |
2.4381 |
3.0203 |
2.3495 |
2.9306 |
| H10 |
2.7779 |
3.9812 |
2.8242 |
2.1529 |
1.1009 |
2.0786 |
2.6861 |
4.5455 |
3.0457 |
| 1.7710 |
2.2546 |
3.6425 |
2.5273 |
| H11 |
3.4309 |
4.4909 |
3.8578 |
2.1329 |
1.0916 |
2.0248 |
2.6485 |
5.2638 |
2.4381 |
1.7710 |
| 2.8039 |
3.5570 |
3.0426 |
| H12 |
2.5552 |
3.8511 |
2.0743 |
2.6387 |
1.9071 |
0.9660 |
3.9549 |
4.1718 |
3.0203 |
2.2546 |
2.8039 |
| 4.6533 |
4.1441 |
| H13 |
2.7453 |
2.5827 |
3.8843 |
2.0473 |
3.3386 |
4.4588 |
1.0133 |
3.4943 |
2.3495 |
3.6425 |
3.5570 |
4.6533 |
| 1.6364 |
| H14 |
2.7014 |
3.0823 |
3.4888 |
2.0456 |
2.7167 |
4.0190 |
1.0146 |
3.8293 |
2.9306 |
2.5273 |
3.0426 |
4.1441 |
1.6364 |
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Maximum atom distance is 5.2638Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.701 |
|
C1 |
C4 |
N7 |
113.825 |
|
O2 |
C1 |
O3 |
122.808 |
|
O2 |
C1 |
C4 |
111.531 |
|
O3 |
C1 |
C4 |
125.608 |
|
C4 |
C5 |
O6 |
112.293 |
|
C5 |
C4 |
N7 |
110.377 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.028 |
|
C1 |
C4 |
H9 |
106.737 |
|
C4 |
C5 |
H10 |
108.939 |
|
C4 |
C5 |
H11 |
107.923 |
|
C4 |
N7 |
H13 |
110.939 |
|
C4 |
N7 |
H14 |
110.703 |
|
C5 |
C4 |
H9 |
107.898 |
|
C5 |
O6 |
H12 |
105.860 |
|
O6 |
C5 |
H10 |
111.776 |
|
O6 |
C5 |
H11 |
107.979 |
|
N7 |
C4 |
H9 |
108.062 |
|
H10 |
C5 |
H11 |
107.754 |
|
H13 |
N7 |
H14 |
107.597 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.