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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7403 -0.5479 0.0028   -0.7364 0.5529 0.0140
O2 2.0301 -0.4036 -0.3330   -2.0294 0.4213 -0.3145
O3 0.2969 -1.5515 0.5261   -0.2824 1.5475 0.5453
C4 -0.0662 0.6887 -0.3205   0.0592 -0.6855 -0.3286
C5 -1.4796 0.4810 0.1778   1.4774 -0.4931 0.1622
O6 -2.0559 -0.6683 -0.3718   2.0579 0.6582 -0.3786
N7 0.4861 1.9095 0.2221   -0.4979 -1.9085 0.2042
H8 2.4952 -1.2325 -0.0929   -2.4871 1.2506 -0.0619
H9 -0.0972 0.7713 -1.4235   0.0821 -0.7560 -1.4326
H10 -1.4625 0.4364 1.2875   1.4681 -0.4609 1.2725
H11 -2.0781 1.3569 -0.1184   2.0677 -1.3698 -0.1478
H12 -1.5803 -1.4332 0.0073   1.5902 1.4221 0.0123
H13 1.3979 2.1313 -0.1857   -1.4140 -2.1194 -0.1997
H14 0.5874 1.8593 1.2404   -0.5919 -1.8689 1.2237
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3406 1.2156 1.5113 2.4530 2.8237 2.4802 1.8862 2.1156 2.7334 3.4038 2.4837 2.7651 2.7109
O2 1.3406 2.2494 2.3638 3.6553 4.0947 2.8359 0.9803 2.6636 3.9408 4.4746 3.7696 2.6166 3.1109
O3 1.2156 2.2494 2.4221 2.7218 2.6687 3.4794 2.3060 3.0580 2.7617 3.8097 1.9511 3.9091 3.4968
C4 1.5113 2.3638 2.4221 1.5130 2.4089 1.4456 3.2099 1.1065 2.1445 2.1295 2.6272 2.0598 2.0576
C5 2.4530 3.6553 2.7218 1.5130 1.3982 2.4303 4.3369 2.1353 1.1107 1.1014 1.9244 3.3370 2.7021
O6 2.8237 4.0947 2.6687 2.4089 1.3982 3.6687 4.5944 2.6485 2.0799 2.0411 0.9772 4.4498 3.9968
N7 2.4802 2.8359 3.4794 1.4456 2.4303 3.6687 3.7427 2.0842 2.6649 2.6450 3.9356 1.0232 1.0245
H8 1.8862 0.9803 2.3060 3.2099 4.3369 4.5944 3.7427 3.5364 4.5115 5.2555 4.0816 3.5394 3.8699
H9 2.1156 2.6636 3.0580 1.1065 2.1353 2.6485 2.0842 3.5364 3.0538 2.4434 3.0176 2.3700 2.9578
H10 2.7334 3.9408 2.7617 2.1445 1.1107 2.0799 2.6649 4.5115 3.0538 1.7896 2.2690 3.6365 2.4957
H11 3.4038 4.4746 3.8097 2.1295 1.1014 2.0411 2.6450 5.2555 2.4434 1.7896 2.8369 3.5618 3.0337
H12 2.4837 3.7696 1.9511 2.6272 1.9244 0.9772 3.9356 4.0816 3.0176 2.2690 2.8369 4.6488 4.1303
H13 2.7651 2.6166 3.9091 2.0598 3.3370 4.4498 1.0232 3.5394 2.3700 3.6365 3.5618 4.6488 1.6627
H14 2.7109 3.1109 3.4968 2.0576 2.7021 3.9968 1.0245 3.8699 2.9578 2.4957 3.0337 4.1303 1.6627
Maximum atom distance is 5.2555Å 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 108.406 C1 C4 N7 114.003
O2 C1 O3 123.206 O2 C1 C4 111.825
O3 C1 C4 124.957 C4 C5 O6 111.615
C5 C4 N7 110.437
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.705 C1 C4 H9 106.815
C4 C5 H10 108.671 C4 C5 H11 108.050
C4 N7 H13 111.955 C4 N7 H14 111.681
C5 C4 H9 108.204 C5 O6 H12 106.873
O6 C5 H10 111.478 O6 C5 H11 108.904
N7 C4 H9 108.772 H10 C5 H11 107.998
H13 N7 H14 108.581

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