return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

CCD/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7805 -0.5440 0.0043   -0.7797 0.5449 0.0173
O2 2.0605 -0.3378 -0.3647   -2.0627 0.3451 -0.3447
O3 0.4035 -1.5616 0.5474   -0.3973 1.5547 0.5709
C4 -0.0894 0.6711 -0.3092   0.0862 -0.6671 -0.3187
C5 -1.5141 0.4454 0.1941   1.5149 -0.4497 0.1768
O6 -2.1149 -0.6903 -0.3868   2.1129 0.6927 -0.3935
N7 0.4395 1.9193 0.2275   -0.4403 -1.9216 0.2055
H8 2.5563 -1.1336 -0.1317   -2.5557 1.1383 -0.0975
H9 -0.1273 0.7570 -1.3984   0.1158 -0.7387 -1.4091
H10 -1.4997 0.3900 1.2899   1.5088 -0.4088 1.2733
H11 -2.1056 1.3152 -0.0862   2.1032 -1.3165 -0.1194
H12 -1.6640 -1.4565 -0.0191   1.6657 1.4546 -0.0124
H13 1.3419 2.1277 -0.1787   -1.3460 -2.1235 -0.1967
H14 0.5674 1.8476 1.2299   -0.5606 -1.8630 1.2096
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3480 1.2135 1.5270 2.5060 2.9253 2.4969 1.8760 2.1176 2.7793 3.4343 2.6093 2.7362 2.6958
O2 1.3480 2.2528 2.3755 3.7018 4.1903 2.8413 0.9661 2.6559 3.9928 4.4907 3.9042 2.5749 3.0900
O3 1.2135 2.2528 2.4416 2.7981 2.8238 3.4958 2.2976 3.0730 2.8252 3.8694 2.1462 3.8754 3.4807
C4 1.5270 2.3755 2.4416 1.5277 2.4417 1.4581 3.2075 1.0932 2.1506 2.1283 2.6627 2.0463 2.0456
C5 2.5060 3.7018 2.7981 1.5277 1.4100 2.4475 4.3780 2.1345 1.0973 1.0886 1.9196 3.3356 2.7151
O6 2.9253 4.1903 2.8238 2.4417 1.4100 3.7031 4.6991 2.6587 2.0873 2.0278 0.9621 4.4647 4.0311
N7 2.4969 2.8413 3.4958 1.4581 2.4475 3.7031 3.7323 2.0774 2.6885 2.6346 3.9852 1.0113 1.0130
H8 1.8760 0.9661 2.2976 3.2075 4.3780 4.6991 3.7323 3.5186 4.5599 5.2661 4.2341 3.4804 3.8337
H9 2.1176 2.6559 3.0730 1.0932 2.1345 2.6587 2.0774 3.5186 3.0406 2.4386 3.0271 2.3505 2.9291
H10 2.7793 3.9928 2.8252 2.1506 1.0973 2.0873 2.6885 4.5599 3.0406 1.7654 2.2693 3.6402 2.5301
H11 3.4343 4.4907 3.8694 2.1283 1.0886 2.0278 2.6346 5.2661 2.4386 1.7654 2.8074 3.5432 3.0267
H12 2.6093 3.9042 2.1462 2.6627 1.9196 0.9621 3.9852 4.2341 3.0271 2.2693 2.8074 4.6805 4.1781
H13 2.7362 2.5749 3.8754 2.0463 3.3356 4.4647 1.0113 3.4804 2.3505 3.6402 3.5432 4.6805 1.6317
H14 2.6958 3.0900 3.4807 2.0456 2.7151 4.0311 1.0130 3.8337 2.9291 2.5301 3.0267 4.1781 1.6317
Maximum atom distance is 5.2661Å between atoms H8 and H11.
picture of Serine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C5 110.244 C1 C4 N7 113.517
O2 C1 O3 123.081 O2 C1 C4 111.285
O3 C1 C4 125.606 C4 C5 O6 112.376
C5 C4 N7 110.092
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.172 C1 C4 H9 106.670
C4 C5 H10 108.918 C4 C5 H11 107.687
C4 N7 H13 110.622 C4 N7 H14 110.454
C5 C4 H9 107.910 C5 O6 H12 106.514
O6 C5 H10 112.108 O6 C5 H11 107.814
N7 C4 H9 108.183 H10 C5 H11 107.733
H13 N7 H14 107.422

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.