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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/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6693 |
-0.5891 |
0.0021 |
|
-0.6652 |
0.5936 |
0.0133 |
| O2 |
1.9871 |
-0.5269 |
-0.3149 |
|
-1.9855 |
0.5441 |
-0.2953 |
| O3 |
0.1277 |
-1.5604 |
0.5222 |
|
-0.1132 |
1.5553 |
0.5403 |
| C4 |
-0.0213 |
0.7071 |
-0.3286 |
|
0.0141 |
-0.7036 |
-0.3365 |
| C5 |
-1.4320 |
0.5708 |
0.1876 |
|
1.4292 |
-0.5827 |
0.1713 |
| O6 |
-2.0481 |
-0.5736 |
-0.3800 |
|
2.0494 |
0.5637 |
-0.3878 |
| N7 |
0.6330 |
1.8879 |
0.2134 |
|
-0.6446 |
-1.8857 |
0.1970 |
| H8 |
2.4378 |
-1.3860 |
-0.0772 |
|
-2.4286 |
1.4035 |
-0.0450 |
| H9 |
-0.0536 |
0.7904 |
-1.4296 |
|
0.0383 |
-0.7749 |
-1.4386 |
| H10 |
-1.3733 |
0.5283 |
1.2981 |
|
1.3785 |
-0.5521 |
1.2827 |
| H11 |
-1.9883 |
1.4781 |
-0.0907 |
|
1.9773 |
-1.4907 |
-0.1208 |
| H12 |
-1.5647 |
-1.3608 |
-0.0066 |
|
1.5741 |
1.3500 |
-0.0024 |
| H13 |
1.5573 |
2.0478 |
-0.2128 |
|
-1.5729 |
-2.0345 |
-0.2246 |
| H14 |
0.7243 |
1.8418 |
1.2400 |
|
-0.7286 |
-1.8505 |
1.2245 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3568 |
1.2277 |
1.5055 |
2.4073 |
2.7442 |
2.4862 |
1.9413 |
2.1156 |
2.6647 |
3.3682 |
2.3636 |
2.7906 |
2.7285 |
| O2 |
1.3568 |
| 2.2861 |
2.3573 |
3.6260 |
4.0360 |
2.8185 |
0.9988 |
2.6726 |
3.8740 |
4.4581 |
3.6614 |
2.6123 |
3.1022 |
| O3 |
1.2277 |
2.2861 |
| 2.4264 |
2.6620 |
2.5537 |
3.4987 |
2.3930 |
3.0609 |
2.6865 |
3.7530 |
1.7843 |
3.9500 |
3.5279 |
| C4 |
1.5055 |
2.3573 |
2.4264 |
|
1.5083 |
2.3981 |
1.4547 |
3.2390 |
1.1047 |
2.1228 |
2.1261 |
2.6004 |
2.0743 |
2.0746 |
| C5 |
2.4073 |
3.6260 |
2.6620 |
1.5083 |
|
1.4182 |
2.4494 |
4.3444 |
2.1362 |
1.1129 |
1.1001 |
1.9459 |
3.3582 |
2.7153 |
| O6 |
2.7442 |
4.0360 |
2.5537 |
2.3981 |
1.4182 |
| 3.6877 |
4.5689 |
2.6344 |
2.1180 |
2.0729 |
0.9963 |
4.4607 |
4.0181 |
| N7 |
2.4862 |
2.8185 |
3.4987 |
1.4547 |
2.4494 |
3.6877 |
| 3.7496 |
2.0918 |
2.6552 |
2.6705 |
3.9284 |
1.0303 |
1.0316 |
| H8 |
1.9413 |
0.9988 |
2.3930 |
3.2390 |
4.3444 |
4.5689 |
3.7496 |
| 3.5739 |
4.4811 |
5.2719 |
4.0032 |
3.5474 |
3.8846 |
| H9 |
2.1156 |
2.6726 |
3.0609 |
1.1047 |
2.1362 |
2.6344 |
2.0918 |
3.5739 |
| 3.0415 |
2.4513 |
2.9893 |
2.3784 |
2.9728 |
| H10 |
2.6647 |
3.8740 |
2.6865 |
2.1228 |
1.1129 |
2.1180 |
2.6552 |
4.4811 |
3.0415 |
| 1.7914 |
2.3039 |
3.6304 |
2.4756 |
| H11 |
3.3682 |
4.4581 |
3.7530 |
2.1261 |
1.1001 |
2.0729 |
2.6705 |
5.2719 |
2.4513 |
1.7914 |
| 2.8716 |
3.5931 |
3.0432 |
| H12 |
2.3636 |
3.6614 |
1.7843 |
2.6004 |
1.9459 |
0.9963 |
3.9284 |
4.0032 |
2.9893 |
2.3039 |
2.8716 |
| 4.6268 |
4.1292 |
| H13 |
2.7906 |
2.6123 |
3.9500 |
2.0743 |
3.3582 |
4.4607 |
1.0303 |
3.5474 |
2.3784 |
3.6304 |
3.5931 |
4.6268 |
| 1.6872 |
| H14 |
2.7285 |
3.1022 |
3.5279 |
2.0746 |
2.7153 |
4.0181 |
1.0316 |
3.8846 |
2.9728 |
2.4756 |
3.0432 |
4.1292 |
1.6872 |
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Maximum atom distance is 5.2719Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
106.024 |
|
C1 |
C4 |
N7 |
114.247 |
|
O2 |
C1 |
O3 |
124.314 |
|
O2 |
C1 |
C4 |
110.781 |
|
O3 |
C1 |
C4 |
124.877 |
|
C4 |
C5 |
O6 |
110.015 |
|
C5 |
C4 |
N7 |
111.500 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
110.075 |
|
C1 |
C4 |
H9 |
107.296 |
|
C4 |
C5 |
H10 |
107.194 |
|
C4 |
C5 |
H11 |
108.170 |
|
C4 |
N7 |
H13 |
112.045 |
|
C4 |
N7 |
H14 |
111.987 |
|
C5 |
C4 |
H9 |
108.696 |
|
C5 |
O6 |
H12 |
106.070 |
|
O6 |
C5 |
H10 |
113.047 |
|
O6 |
C5 |
H11 |
110.160 |
|
N7 |
C4 |
H9 |
108.865 |
|
H10 |
C5 |
H11 |
108.091 |
|
H13 |
N7 |
H14 |
109.824 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.