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Geometry for CH3CH(NH2)COOH (Alanine) 1A C1

1910171554
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N

B3LYP/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0625 1.3612 -0.0417   -0.9693 1.4294 -0.0289
C2 1.4862 -1.1398 -0.1869   -1.5601 -1.0368 -0.1846
C3 0.6459 0.0105 0.3695   -0.6418 0.0516 0.3731
C4 -0.8547 -0.1762 0.0575   0.8413 -0.2332 0.0519
O5 -1.5090 0.9752 -0.1329   1.5701 0.8728 -0.1361
O6 -1.3943 -1.2473 0.0069   1.3078 -1.3378 -0.0071
H7 1.3377 1.3815 -1.0184   -1.2475 1.4734 -1.0040
H8 1.8429 1.7033 0.5045   -1.7223 1.8199 0.5233
H9 1.1094 -2.0996 0.1625   -1.2465 -2.0216 0.1578
H10 1.4532 -1.1470 -1.2791   -1.5331 -1.0402 -1.2770
H11 0.6976 -0.0110 1.4631   -0.6893 0.0276 1.4668
H12 2.5265 -1.0323 0.1264   -2.5892 -0.8618 0.1349
H13 -0.8420 1.6869 -0.1000   0.9524 1.6273 -0.0960
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5408 1.4721 2.4595 2.6019 3.5837 1.0149 1.0121 3.4671 2.8239 2.0689 2.8108 1.9330
C2 2.5408 1.5293 2.5433 3.6671 2.8891 2.6590 2.9475 1.0887 1.0928 2.1490 1.0917 3.6631
C3 1.4721 1.5293 1.5440 2.4138 2.4241 2.0699 2.0776 2.1703 2.1701 1.0950 2.1641 2.2901
C4 2.4595 2.5433 1.5440 1.3379 1.2005 2.8967 3.3180 2.7511 2.8382 2.1006 3.4887 1.8697
O5 2.6019 3.6671 2.4138 1.3379 2.2299 3.0088 3.4888 4.0494 3.8199 2.8963 4.5147 0.9759
O6 3.5837 2.8891 2.4241 1.2005 2.2299 3.9276 4.4083 2.6494 3.1260 2.8329 3.9286 2.9877
H7 1.0149 2.6590 2.0699 2.8967 3.0088 3.9276 1.6364 3.6830 2.5445 2.9166 2.9241 2.3849
H8 1.0121 2.9475 2.0776 3.3180 3.4888 4.4083 1.6364 3.8880 3.3848 2.2736 2.8449 2.7522
H9 3.4671 1.0887 2.1703 2.7511 4.0494 2.6494 3.6830 3.8880 1.7617 2.4947 1.7744 4.2678
H10 2.8239 1.0928 2.1701 2.8382 3.8199 3.1260 2.5445 3.3848 1.7617 3.0628 1.7722 3.8326
H11 2.0689 2.1490 1.0950 2.1006 2.8963 2.8329 2.9166 2.2736 2.4947 3.0628 2.4849 2.7743
H12 2.8108 1.0917 2.1641 3.4887 4.5147 3.9286 2.9241 2.8449 1.7744 1.7722 2.4849 4.3350
H13 1.9330 3.6631 2.2901 1.8697 0.9759 2.9877 2.3849 2.7522 4.2678 3.8326 2.7743 4.3350
Maximum atom distance is 4.5147Å between atoms O5 and H12.
picture of Alanine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C2 115.658 N1 C3 C4 109.241
C2 C3 C4 111.692 C3 C4 O5 113.577
C3 C4 O6 123.590 O5 C4 O6 122.826
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 106.477 C2 C3 H11 108.817
C3 N1 H7 111.340 C3 N1 H8 112.184
C3 C2 H9 110.866 C3 C2 H10 110.605
C3 C2 H12 110.195 C4 C3 H11 104.201
C4 O5 H13 106.772 H7 N1 H8 107.663
H9 C2 H10 107.722 H9 C2 H12 108.938
H10 C2 H12 108.438

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