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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
MP2/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7786 |
-0.5351 |
0.0142 |
|
0.7787 |
-0.5351 |
0.0008 |
| O2 |
2.0483 |
-0.3449 |
-0.3892 |
|
2.0452 |
-0.3390 |
-0.4097 |
| O3 |
0.4030 |
-1.5370 |
0.5811 |
|
0.4076 |
-1.5448 |
0.5568 |
| C4 |
-0.0871 |
0.6718 |
-0.3108 |
|
-0.0896 |
0.6760 |
-0.3008 |
| C5 |
-1.5036 |
0.4329 |
0.1873 |
|
-1.5022 |
0.4299 |
0.2048 |
| O6 |
-2.0934 |
-0.7020 |
-0.3990 |
|
-2.0964 |
-0.6969 |
-0.3924 |
| N7 |
0.4213 |
1.9204 |
0.2339 |
|
0.4229 |
1.9172 |
0.2569 |
| H8 |
2.5385 |
-1.1423 |
-0.1500 |
|
2.5374 |
-1.1396 |
-0.1853 |
| H9 |
-0.1200 |
0.7551 |
-1.3982 |
|
-0.1309 |
0.7742 |
-1.3868 |
| H10 |
-1.4885 |
0.3676 |
1.2802 |
|
-1.4786 |
0.3497 |
1.2966 |
| H11 |
-2.1013 |
1.2970 |
-0.0885 |
|
-2.1020 |
1.2977 |
-0.0545 |
| H12 |
-1.6248 |
-1.4641 |
-0.0476 |
|
-1.6249 |
-1.4637 |
-0.0551 |
| H13 |
1.3255 |
2.1433 |
-0.1568 |
|
1.3240 |
2.1455 |
-0.1376 |
| H14 |
0.5316 |
1.8540 |
1.2369 |
|
0.5409 |
1.8370 |
1.2581 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3457 |
1.2109 |
1.5204 |
2.4850 |
2.9063 |
2.4911 |
1.8690 |
2.1135 |
2.7491 |
3.4148 |
2.5774 |
2.7390 |
2.6952 |
| O2 |
1.3457 |
| 2.2516 |
2.3664 |
3.6814 |
4.1571 |
2.8578 |
0.9662 |
2.6324 |
3.9754 |
4.4727 |
3.8550 |
2.6014 |
3.1273 |
| O3 |
1.2109 |
2.2516 |
| 2.4320 |
2.7696 |
2.8089 |
3.4749 |
2.2915 |
3.0733 |
2.7738 |
3.8408 |
2.1242 |
3.8653 |
3.4563 |
| C4 |
1.5204 |
2.3664 |
2.4320 |
|
1.5204 |
2.4332 |
1.4540 |
3.1955 |
1.0911 |
2.1419 |
2.1206 |
2.6450 |
2.0455 |
2.0435 |
| C5 |
2.4850 |
3.6814 |
2.7696 |
1.5204 |
|
1.4069 |
2.4332 |
4.3513 |
2.1289 |
1.0950 |
1.0863 |
1.9153 |
3.3238 |
2.6951 |
| O6 |
2.9063 |
4.1571 |
2.8089 |
2.4332 |
1.4069 |
| 3.6880 |
4.6595 |
2.6488 |
2.0808 |
2.0230 |
0.9612 |
4.4545 |
4.0125 |
| N7 |
2.4911 |
2.8578 |
3.4749 |
1.4540 |
2.4332 |
3.6880 |
| 3.7431 |
2.0772 |
2.6746 |
2.6184 |
3.9650 |
1.0098 |
1.0113 |
| H8 |
1.8690 |
0.9662 |
2.2915 |
3.1955 |
4.3513 |
4.6595 |
3.7431 |
| 3.4966 |
4.5324 |
5.2423 |
4.1770 |
3.5024 |
3.8639 |
| H9 |
2.1135 |
2.6324 |
3.0733 |
1.0911 |
2.1289 |
2.6488 |
2.0772 |
3.4966 |
| 3.0327 |
2.4361 |
3.0023 |
2.3574 |
2.9285 |
| H10 |
2.7491 |
3.9754 |
2.7738 |
2.1419 |
1.0950 |
2.0808 |
2.6746 |
4.5324 |
3.0327 |
| 1.7643 |
2.2664 |
3.6244 |
2.5084 |
| H11 |
3.4148 |
4.4727 |
3.8408 |
2.1206 |
1.0863 |
2.0230 |
2.6184 |
5.2423 |
2.4361 |
1.7643 |
| 2.8022 |
3.5303 |
2.9998 |
| H12 |
2.5774 |
3.8550 |
2.1242 |
2.6450 |
1.9153 |
0.9612 |
3.9650 |
4.1770 |
3.0023 |
2.2664 |
2.8022 |
| 4.6614 |
4.1605 |
| H13 |
2.7390 |
2.6014 |
3.8653 |
2.0455 |
3.3238 |
4.4545 |
1.0098 |
3.5024 |
2.3574 |
3.6244 |
3.5303 |
4.6614 |
| 1.6298 |
| H14 |
2.6952 |
3.1273 |
3.4563 |
2.0435 |
2.6951 |
4.0125 |
1.0113 |
3.8639 |
2.9285 |
2.5084 |
2.9998 |
4.1605 |
1.6298 |
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Maximum atom distance is 5.2423Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.613 |
|
C1 |
C4 |
N7 |
113.737 |
|
O2 |
C1 |
O3 |
123.364 |
|
O2 |
C1 |
C4 |
111.156 |
|
O3 |
C1 |
C4 |
125.469 |
|
C4 |
C5 |
O6 |
112.386 |
|
C5 |
C4 |
N7 |
109.759 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
106.730 |
|
C1 |
C4 |
H9 |
106.901 |
|
C4 |
C5 |
H10 |
108.874 |
|
C4 |
C5 |
H11 |
107.718 |
|
C4 |
N7 |
H13 |
110.958 |
|
C4 |
N7 |
H14 |
110.686 |
|
C5 |
C4 |
H9 |
108.085 |
|
C5 |
O6 |
H12 |
106.427 |
|
O6 |
C5 |
H10 |
111.942 |
|
O6 |
C5 |
H11 |
107.772 |
|
N7 |
C4 |
H9 |
108.560 |
|
H10 |
C5 |
H11 |
107.963 |
|
H13 |
N7 |
H14 |
107.492 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.