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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

B3PW91/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7773 -0.5446 -0.0009   -0.7758 0.5466 0.0118
O2 2.0600 -0.3435 -0.3524   -2.0615 0.3534 -0.3328
O3 0.3951 -1.5634 0.5357   -0.3869 1.5574 0.5586
C4 -0.0882 0.6773 -0.3106   0.0841 -0.6735 -0.3199
C5 -1.5158 0.4454 0.1898   1.5159 -0.4518 0.1729
O6 -2.1058 -0.6950 -0.3786   2.1049 0.6942 -0.3851
N7 0.4410 1.9233 0.2250   -0.4446 -1.9249 0.2035
H8 2.5498 -1.1446 -0.1141   -2.5474 1.1527 -0.0807
H9 -0.1264 0.7646 -1.4038   0.1141 -0.7468 -1.4144
H10 -1.5024 0.3974 1.2908   1.5107 -0.4179 1.2745
H11 -2.1143 1.3144 -0.0953   2.1099 -1.3186 -0.1277
H12 -1.6352 -1.4508 -0.0066   1.6390 1.4464 -0.0000
H13 1.3425 2.1416 -0.1835   -1.3496 -2.1355 -0.2011
H14 0.5649 1.8605 1.2304   -0.5610 -1.8747 1.2105
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3451 1.2133 1.5291 2.5049 2.9117 2.5010 1.8747 2.1211 2.7844 3.4389 2.5771 2.7511 2.7103
O2 1.3451 2.2469 2.3788 3.7017 4.1807 2.8448 0.9688 2.6671 3.9924 4.4988 3.8729 2.5921 3.0981
O3 1.2133 2.2469 2.4435 2.7940 2.8009 3.5009 2.2891 3.0747 2.8311 3.8700 2.1045 3.8912 3.4978
C4 1.5291 2.3788 2.4435 1.5304 2.4410 1.4558 3.2120 1.0974 2.1547 2.1347 2.6485 2.0511 2.0496
C5 2.5049 3.7017 2.7940 1.5304 1.4042 2.4524 4.3760 2.1381 1.1022 1.0930 1.9101 3.3445 2.7230
O6 2.9117 4.1807 2.8009 2.4410 1.4042 3.7022 4.6847 2.6645 2.0843 2.0293 0.9649 4.4693 4.0314
N7 2.5010 2.8448 3.5009 1.4558 2.4524 3.7022 3.7382 2.0779 2.6909 2.6463 3.9685 1.0135 1.0150
H8 1.8747 0.9688 2.2891 3.2120 4.3760 4.6847 3.7382 3.5314 4.5576 5.2726 4.1975 3.5016 3.8443
H9 2.1211 2.6671 3.0747 1.0974 2.1381 2.6645 2.0779 3.5314 3.0478 2.4425 3.0226 2.3543 2.9356
H10 2.7844 3.9924 2.8311 2.1547 1.1022 2.0843 2.6909 4.5576 3.0478 1.7710 2.2620 3.6481 2.5334
H11 3.4389 4.4988 3.8700 2.1347 1.0930 2.0293 2.6463 5.2726 2.4425 1.7710 2.8078 3.5554 3.0387
H12 2.5771 3.8729 2.1045 2.6485 1.9101 0.9649 3.9685 4.1975 3.0226 2.2620 2.8078 4.6693 4.1635
H13 2.7511 2.5921 3.8912 2.0511 3.3445 4.4693 1.0135 3.5016 2.3543 3.6481 3.5554 4.6693 1.6379
H14 2.7103 3.0981 3.4978 2.0496 2.7230 4.0314 1.0150 3.8443 2.9356 2.5334 3.0387 4.1635 1.6379
Maximum atom distance is 5.2726Å 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 109.918 C1 C4 N7 113.809
O2 C1 O3 122.788 O2 C1 C4 111.553
O3 C1 C4 125.613 C4 C5 O6 112.504
C5 C4 N7 110.397
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.110 C1 C4 H9 106.560
C4 C5 H10 108.777 C4 C5 H11 107.760
C4 N7 H13 111.060 C4 N7 H14 110.842
C5 C4 H9 107.775 C5 O6 H12 105.971
O6 C5 H10 111.965 O6 C5 H11 108.062
N7 C4 H9 108.125 H10 C5 H11 107.567
H13 N7 H14 107.698

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