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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
Maximum atom distance is 5.2719Å 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 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
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

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