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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
LSDA/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7403 |
-0.5479 |
0.0028 |
|
-0.7364 |
0.5529 |
0.0140 |
| O2 |
2.0301 |
-0.4036 |
-0.3330 |
|
-2.0294 |
0.4213 |
-0.3145 |
| O3 |
0.2969 |
-1.5515 |
0.5261 |
|
-0.2824 |
1.5475 |
0.5453 |
| C4 |
-0.0662 |
0.6887 |
-0.3205 |
|
0.0592 |
-0.6855 |
-0.3286 |
| C5 |
-1.4796 |
0.4810 |
0.1778 |
|
1.4774 |
-0.4931 |
0.1622 |
| O6 |
-2.0559 |
-0.6683 |
-0.3718 |
|
2.0579 |
0.6582 |
-0.3786 |
| N7 |
0.4861 |
1.9095 |
0.2221 |
|
-0.4979 |
-1.9085 |
0.2042 |
| H8 |
2.4952 |
-1.2325 |
-0.0929 |
|
-2.4871 |
1.2506 |
-0.0619 |
| H9 |
-0.0972 |
0.7713 |
-1.4235 |
|
0.0821 |
-0.7560 |
-1.4326 |
| H10 |
-1.4625 |
0.4364 |
1.2875 |
|
1.4681 |
-0.4609 |
1.2725 |
| H11 |
-2.0781 |
1.3569 |
-0.1184 |
|
2.0677 |
-1.3698 |
-0.1478 |
| H12 |
-1.5803 |
-1.4332 |
0.0073 |
|
1.5902 |
1.4221 |
0.0123 |
| H13 |
1.3979 |
2.1313 |
-0.1857 |
|
-1.4140 |
-2.1194 |
-0.1997 |
| H14 |
0.5874 |
1.8593 |
1.2404 |
|
-0.5919 |
-1.8689 |
1.2237 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3406 |
1.2156 |
1.5113 |
2.4530 |
2.8237 |
2.4802 |
1.8862 |
2.1156 |
2.7334 |
3.4038 |
2.4837 |
2.7651 |
2.7109 |
| O2 |
1.3406 |
| 2.2494 |
2.3638 |
3.6553 |
4.0947 |
2.8359 |
0.9803 |
2.6636 |
3.9408 |
4.4746 |
3.7696 |
2.6166 |
3.1109 |
| O3 |
1.2156 |
2.2494 |
| 2.4221 |
2.7218 |
2.6687 |
3.4794 |
2.3060 |
3.0580 |
2.7617 |
3.8097 |
1.9511 |
3.9091 |
3.4968 |
| C4 |
1.5113 |
2.3638 |
2.4221 |
|
1.5130 |
2.4089 |
1.4456 |
3.2099 |
1.1065 |
2.1445 |
2.1295 |
2.6272 |
2.0598 |
2.0576 |
| C5 |
2.4530 |
3.6553 |
2.7218 |
1.5130 |
|
1.3982 |
2.4303 |
4.3369 |
2.1353 |
1.1107 |
1.1014 |
1.9244 |
3.3370 |
2.7021 |
| O6 |
2.8237 |
4.0947 |
2.6687 |
2.4089 |
1.3982 |
| 3.6687 |
4.5944 |
2.6485 |
2.0799 |
2.0411 |
0.9772 |
4.4498 |
3.9968 |
| N7 |
2.4802 |
2.8359 |
3.4794 |
1.4456 |
2.4303 |
3.6687 |
| 3.7427 |
2.0842 |
2.6649 |
2.6450 |
3.9356 |
1.0232 |
1.0245 |
| H8 |
1.8862 |
0.9803 |
2.3060 |
3.2099 |
4.3369 |
4.5944 |
3.7427 |
| 3.5364 |
4.5115 |
5.2555 |
4.0816 |
3.5394 |
3.8699 |
| H9 |
2.1156 |
2.6636 |
3.0580 |
1.1065 |
2.1353 |
2.6485 |
2.0842 |
3.5364 |
| 3.0538 |
2.4434 |
3.0176 |
2.3700 |
2.9578 |
| H10 |
2.7334 |
3.9408 |
2.7617 |
2.1445 |
1.1107 |
2.0799 |
2.6649 |
4.5115 |
3.0538 |
| 1.7896 |
2.2690 |
3.6365 |
2.4957 |
| H11 |
3.4038 |
4.4746 |
3.8097 |
2.1295 |
1.1014 |
2.0411 |
2.6450 |
5.2555 |
2.4434 |
1.7896 |
| 2.8369 |
3.5618 |
3.0337 |
| H12 |
2.4837 |
3.7696 |
1.9511 |
2.6272 |
1.9244 |
0.9772 |
3.9356 |
4.0816 |
3.0176 |
2.2690 |
2.8369 |
| 4.6488 |
4.1303 |
| H13 |
2.7651 |
2.6166 |
3.9091 |
2.0598 |
3.3370 |
4.4498 |
1.0232 |
3.5394 |
2.3700 |
3.6365 |
3.5618 |
4.6488 |
| 1.6627 |
| H14 |
2.7109 |
3.1109 |
3.4968 |
2.0576 |
2.7021 |
3.9968 |
1.0245 |
3.8699 |
2.9578 |
2.4957 |
3.0337 |
4.1303 |
1.6627 |
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Maximum atom distance is 5.2555Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
108.406 |
|
C1 |
C4 |
N7 |
114.003 |
|
O2 |
C1 |
O3 |
123.206 |
|
O2 |
C1 |
C4 |
111.825 |
|
O3 |
C1 |
C4 |
124.957 |
|
C4 |
C5 |
O6 |
111.615 |
|
C5 |
C4 |
N7 |
110.437 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.705 |
|
C1 |
C4 |
H9 |
106.815 |
|
C4 |
C5 |
H10 |
108.671 |
|
C4 |
C5 |
H11 |
108.050 |
|
C4 |
N7 |
H13 |
111.955 |
|
C4 |
N7 |
H14 |
111.681 |
|
C5 |
C4 |
H9 |
108.204 |
|
C5 |
O6 |
H12 |
106.873 |
|
O6 |
C5 |
H10 |
111.478 |
|
O6 |
C5 |
H11 |
108.904 |
|
N7 |
C4 |
H9 |
108.772 |
|
H10 |
C5 |
H11 |
107.998 |
|
H13 |
N7 |
H14 |
108.581 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.