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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

mPW1PW91/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7697 -0.5463 -0.0035   -0.7688 -0.5476 0.0030
O2 2.0535 -0.3501 -0.3446   -2.0500 -0.3579 0.3571
O3 0.3799 -1.5623 0.5277   -0.3818 -1.5561 -0.5444
C4 -0.0853 0.6786 -0.3130   0.0869 0.6747 0.3209
C5 -1.5097 0.4523 0.1888   1.5073 0.4572 -0.1955
O6 -2.0965 -0.6891 -0.3741   2.1007 -0.6903 0.3479
N7 0.4494 1.9187 0.2242   -0.4543 1.9206 -0.1959
H8 2.5374 -1.1558 -0.1049   -2.5346 -1.1614 0.1112
H9 -0.1232 0.7695 -1.4047   0.1337 0.7518 1.4133
H10 -1.4978 0.4052 1.2887   1.4864 0.4241 -1.2958
H11 -2.1093 1.3171 -0.1009   2.1080 1.3193 0.1002
H12 -1.6232 -1.4423 0.0025   1.6254 -1.4394 -0.0343
H13 1.3524 2.1304 -0.1838   -1.3542 2.1256 0.2221
H14 0.5750 1.8498 1.2286   -0.5882 1.8643 -1.2001
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3427 1.2109 1.5256 2.4960 2.8936 2.4962 1.8726 2.1194 2.7779 3.4309 2.5552 2.7453 2.7014
O2 1.3427 2.2430 2.3736 3.6911 4.1639 2.8362 0.9700 2.6675 3.9812 4.4909 3.8511 2.5827 3.0823
O3 1.2109 2.2430 2.4382 2.7828 2.7764 3.4949 2.2848 3.0699 2.8242 3.8578 2.0743 3.8843 3.4888
C4 1.5256 2.3736 2.4382 1.5270 2.4330 1.4533 3.2074 1.0961 2.1529 2.1329 2.6387 2.0473 2.0456
C5 2.4960 3.6911 2.7828 1.5270 1.4014 2.4474 4.3648 2.1359 1.1009 1.0916 1.9071 3.3386 2.7167
O6 2.8936 4.1639 2.7764 2.4330 1.4014 3.6933 4.6652 2.6615 2.0786 2.0248 0.9660 4.4588 4.0190
N7 2.4962 2.8362 3.4949 1.4533 2.4474 3.6933 3.7311 2.0740 2.6861 2.6485 3.9549 1.0133 1.0146
H8 1.8726 0.9700 2.2848 3.2074 4.3648 4.6652 3.7311 3.5320 4.5455 5.2638 4.1718 3.4943 3.8293
H9 2.1194 2.6675 3.0699 1.0961 2.1359 2.6615 2.0740 3.5320 3.0457 2.4381 3.0203 2.3495 2.9306
H10 2.7779 3.9812 2.8242 2.1529 1.1009 2.0786 2.6861 4.5455 3.0457 1.7710 2.2546 3.6425 2.5273
H11 3.4309 4.4909 3.8578 2.1329 1.0916 2.0248 2.6485 5.2638 2.4381 1.7710 2.8039 3.5570 3.0426
H12 2.5552 3.8511 2.0743 2.6387 1.9071 0.9660 3.9549 4.1718 3.0203 2.2546 2.8039 4.6533 4.1441
H13 2.7453 2.5827 3.8843 2.0473 3.3386 4.4588 1.0133 3.4943 2.3495 3.6425 3.5570 4.6533 1.6364
H14 2.7014 3.0823 3.4888 2.0456 2.7167 4.0190 1.0146 3.8293 2.9306 2.5273 3.0426 4.1441 1.6364
Maximum atom distance is 5.2638Å 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 109.701 C1 C4 N7 113.825
O2 C1 O3 122.808 O2 C1 C4 111.531
O3 C1 C4 125.608 C4 C5 O6 112.293
C5 C4 N7 110.377
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.028 C1 C4 H9 106.737
C4 C5 H10 108.939 C4 C5 H11 107.923
C4 N7 H13 110.939 C4 N7 H14 110.703
C5 C4 H9 107.898 C5 O6 H12 105.860
O6 C5 H10 111.776 O6 C5 H11 107.979
N7 C4 H9 108.062 H10 C5 H11 107.754
H13 N7 H14 107.597

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