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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/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7764 -0.5441 -0.0002   0.7764 -0.5439 -0.0136
O2 2.0585 -0.3435 -0.3526   2.0556 -0.3385 -0.3738
O3 0.3946 -1.5625 0.5343   0.3990 -1.5693 0.5105
C4 -0.0887 0.6768 -0.3094   -0.0912 0.6808 -0.2998
C5 -1.5139 0.4437 0.1942   -1.5123 0.4409 0.2123
O6 -2.1079 -0.6909 -0.3802   -2.1109 -0.6862 -0.3720
N7 0.4422 1.9232 0.2224   0.4439 1.9202 0.2440
H8 2.5440 -1.1494 -0.1106   2.5431 -1.1474 -0.1464
H9 -0.1280 0.7618 -1.4091   -0.1396 0.7802 -1.3979
H10 -1.4961 0.3888 1.3013   -1.4854 0.3715 1.3184
H11 -2.1171 1.3193 -0.0855   -2.1178 1.3199 -0.0509
H12 -1.6296 -1.4491 -0.0175   -1.6296 -1.4490 -0.0233
H13 1.3510 2.1313 -0.1860   1.3493 2.1338 -0.1690
H14 0.5760 1.8519 1.2304   0.5859 1.8357 1.2499
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3447 1.2119 1.5279 2.5018 2.9130 2.4998 1.8716 2.1233 2.7800 3.4427 2.5706 2.7427 2.7010
O2 1.3447 2.2453 2.3777 3.6987 4.1810 2.8427 0.9714 2.6681 3.9883 4.5024 3.8648 2.5793 3.0860
O3 1.2119 2.2453 2.4413 2.7898 2.8033 3.5000 2.2818 3.0745 2.8232 3.8726 2.1011 3.8830 3.4894
C4 1.5279 2.3777 2.4413 1.5294 2.4399 1.4554 3.2102 1.1037 2.1582 2.1395 2.6418 2.0502 2.0479
C5 2.5018 3.6987 2.7898 1.5294 1.4036 2.4527 4.3700 2.1429 1.1086 1.0994 1.9081 3.3466 2.7248
O6 2.9130 4.1810 2.8033 2.4399 1.4036 3.7013 4.6822 2.6625 2.0898 2.0317 0.9671 4.4683 4.0328
N7 2.4998 2.8427 3.5000 1.4554 2.4527 3.7013 3.7375 2.0822 2.6972 2.6475 3.9651 1.0178 1.0194
H8 1.8716 0.9714 2.2818 3.2102 4.3700 4.6822 3.7375 3.5325 4.5477 5.2745 4.1854 3.4916 3.8313
H9 2.1233 2.6681 3.0745 1.1037 2.1429 2.6625 2.0822 3.5325 3.0589 2.4534 3.0131 2.3577 2.9413
H10 2.7800 3.9883 2.8232 2.1582 1.1086 2.0898 2.6972 4.5477 3.0589 1.7817 2.2661 3.6543 2.5375
H11 3.4427 4.5024 3.8726 2.1395 1.0994 2.0317 2.6475 5.2745 2.4534 1.7817 2.8118 3.5633 3.0444
H12 2.5706 3.8648 2.1011 2.6418 1.9081 0.9671 3.9651 4.1854 3.0131 2.2661 2.8118 4.6617 4.1616
H13 2.7427 2.5793 3.8830 2.0502 3.3466 4.4683 1.0178 3.4916 2.3577 3.6543 3.5633 4.6617 1.6385
H14 2.7010 3.0860 3.4894 2.0479 2.7248 4.0328 1.0194 3.8313 2.9413 2.5375 3.0444 4.1616 1.6385
Maximum atom distance is 5.2745Å 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 109.828 C1 C4 N7 113.820
O2 C1 O3 122.775 O2 C1 C4 111.568
O3 C1 C4 125.616 C4 C5 O6 112.509
C5 C4 N7 110.493
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 106.708 C1 C4 H9 106.463
C4 C5 H10 108.748 C4 C5 H11 107.830
C4 N7 H13 110.742 C4 N7 H14 110.445
C5 C4 H9 107.853 C5 O6 H12 105.724
O6 C5 H10 112.050 O6 C5 H11 107.904
N7 C4 H9 108.127 H10 C5 H11 107.595
H13 N7 H14 107.087

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