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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/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7764 |
-0.5441 |
-0.0002 |
|
0.7764 |
-0.5439 |
-0.0136 |
| O2 |
2.0585 |
-0.3435 |
-0.3526 |
|
2.0556 |
-0.3385 |
-0.3738 |
| O3 |
0.3946 |
-1.5625 |
0.5343 |
|
0.3990 |
-1.5693 |
0.5105 |
| C4 |
-0.0887 |
0.6768 |
-0.3094 |
|
-0.0912 |
0.6808 |
-0.2998 |
| C5 |
-1.5139 |
0.4437 |
0.1942 |
|
-1.5123 |
0.4409 |
0.2123 |
| O6 |
-2.1079 |
-0.6909 |
-0.3802 |
|
-2.1109 |
-0.6862 |
-0.3720 |
| N7 |
0.4422 |
1.9232 |
0.2224 |
|
0.4439 |
1.9202 |
0.2440 |
| H8 |
2.5440 |
-1.1494 |
-0.1106 |
|
2.5431 |
-1.1474 |
-0.1464 |
| H9 |
-0.1280 |
0.7618 |
-1.4091 |
|
-0.1396 |
0.7802 |
-1.3979 |
| H10 |
-1.4961 |
0.3888 |
1.3013 |
|
-1.4854 |
0.3715 |
1.3184 |
| H11 |
-2.1171 |
1.3193 |
-0.0855 |
|
-2.1178 |
1.3199 |
-0.0509 |
| H12 |
-1.6296 |
-1.4491 |
-0.0175 |
|
-1.6296 |
-1.4490 |
-0.0233 |
| H13 |
1.3510 |
2.1313 |
-0.1860 |
|
1.3493 |
2.1338 |
-0.1690 |
| H14 |
0.5760 |
1.8519 |
1.2304 |
|
0.5859 |
1.8357 |
1.2499 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3447 |
1.2119 |
1.5279 |
2.5018 |
2.9130 |
2.4998 |
1.8716 |
2.1233 |
2.7800 |
3.4427 |
2.5706 |
2.7427 |
2.7010 |
| O2 |
1.3447 |
| 2.2453 |
2.3777 |
3.6987 |
4.1810 |
2.8427 |
0.9714 |
2.6681 |
3.9883 |
4.5024 |
3.8648 |
2.5793 |
3.0860 |
| O3 |
1.2119 |
2.2453 |
| 2.4413 |
2.7898 |
2.8033 |
3.5000 |
2.2818 |
3.0745 |
2.8232 |
3.8726 |
2.1011 |
3.8830 |
3.4894 |
| C4 |
1.5279 |
2.3777 |
2.4413 |
|
1.5294 |
2.4399 |
1.4554 |
3.2102 |
1.1037 |
2.1582 |
2.1395 |
2.6418 |
2.0502 |
2.0479 |
| C5 |
2.5018 |
3.6987 |
2.7898 |
1.5294 |
|
1.4036 |
2.4527 |
4.3700 |
2.1429 |
1.1086 |
1.0994 |
1.9081 |
3.3466 |
2.7248 |
| O6 |
2.9130 |
4.1810 |
2.8033 |
2.4399 |
1.4036 |
| 3.7013 |
4.6822 |
2.6625 |
2.0898 |
2.0317 |
0.9671 |
4.4683 |
4.0328 |
| N7 |
2.4998 |
2.8427 |
3.5000 |
1.4554 |
2.4527 |
3.7013 |
| 3.7375 |
2.0822 |
2.6972 |
2.6475 |
3.9651 |
1.0178 |
1.0194 |
| H8 |
1.8716 |
0.9714 |
2.2818 |
3.2102 |
4.3700 |
4.6822 |
3.7375 |
| 3.5325 |
4.5477 |
5.2745 |
4.1854 |
3.4916 |
3.8313 |
| H9 |
2.1233 |
2.6681 |
3.0745 |
1.1037 |
2.1429 |
2.6625 |
2.0822 |
3.5325 |
| 3.0589 |
2.4534 |
3.0131 |
2.3577 |
2.9413 |
| H10 |
2.7800 |
3.9883 |
2.8232 |
2.1582 |
1.1086 |
2.0898 |
2.6972 |
4.5477 |
3.0589 |
| 1.7817 |
2.2661 |
3.6543 |
2.5375 |
| H11 |
3.4427 |
4.5024 |
3.8726 |
2.1395 |
1.0994 |
2.0317 |
2.6475 |
5.2745 |
2.4534 |
1.7817 |
| 2.8118 |
3.5633 |
3.0444 |
| H12 |
2.5706 |
3.8648 |
2.1011 |
2.6418 |
1.9081 |
0.9671 |
3.9651 |
4.1854 |
3.0131 |
2.2661 |
2.8118 |
| 4.6617 |
4.1616 |
| H13 |
2.7427 |
2.5793 |
3.8830 |
2.0502 |
3.3466 |
4.4683 |
1.0178 |
3.4916 |
2.3577 |
3.6543 |
3.5633 |
4.6617 |
| 1.6385 |
| H14 |
2.7010 |
3.0860 |
3.4894 |
2.0479 |
2.7248 |
4.0328 |
1.0194 |
3.8313 |
2.9413 |
2.5375 |
3.0444 |
4.1616 |
1.6385 |
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Maximum atom distance is 5.2745Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.828 |
|
C1 |
C4 |
N7 |
113.820 |
|
O2 |
C1 |
O3 |
122.775 |
|
O2 |
C1 |
C4 |
111.568 |
|
O3 |
C1 |
C4 |
125.616 |
|
C4 |
C5 |
O6 |
112.509 |
|
C5 |
C4 |
N7 |
110.493 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
106.708 |
|
C1 |
C4 |
H9 |
106.463 |
|
C4 |
C5 |
H10 |
108.748 |
|
C4 |
C5 |
H11 |
107.830 |
|
C4 |
N7 |
H13 |
110.742 |
|
C4 |
N7 |
H14 |
110.445 |
|
C5 |
C4 |
H9 |
107.853 |
|
C5 |
O6 |
H12 |
105.724 |
|
O6 |
C5 |
H10 |
112.050 |
|
O6 |
C5 |
H11 |
107.904 |
|
N7 |
C4 |
H9 |
108.127 |
|
H10 |
C5 |
H11 |
107.595 |
|
H13 |
N7 |
H14 |
107.087 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.