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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

mPW1PW91/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.0678 1.3430 -0.0306   -0.9698 1.4156 -0.0237
C2 1.4561 -1.1522 -0.2019   -1.5354 -1.0455 -0.1955
C3 0.6435 -0.0016 0.3748   -0.6401 0.0436 0.3782
C4 -0.8543 -0.1610 0.0531   0.8409 -0.2214 0.0485
O5 -1.4755 0.9992 -0.1563   1.5420 0.8920 -0.1629
O6 -1.4111 -1.2291 0.0286   1.3202 -1.3263 0.0201
H7 1.4152 1.3311 -0.9857   -1.3220 1.4297 -0.9770
H8 1.8198 1.6887 0.5547   -1.6922 1.8131 0.5659
H9 1.0231 -2.1063 0.1028   -1.1698 -2.0284 0.1060
H10 1.4486 -1.1198 -1.2967   -1.5312 -1.0122 -1.2903
H11 0.7001 -0.0364 1.4699   -0.6934 0.0115 1.4735
H12 2.4944 -1.1058 0.1388   -2.5659 -0.9258 0.1506
H13 -0.7557 1.6752 -0.1053   0.8724 1.6174 -0.1076
Atom - Atom Distances (Å)
  N1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13
N1 2.5311 1.4671 2.4420 2.5696 3.5727 1.0164 1.0136 3.4522 2.7953 2.0711 2.8390 1.8551
C2 2.5311 1.5221 2.5270 3.6367 2.8775 2.6044 2.9623 1.0911 1.0953 2.1474 1.0937 3.5911
C3 1.4671 1.5221 1.5402 2.4029 2.4182 2.0549 2.0671 2.1559 2.1662 1.0971 2.1680 2.2362
C4 2.4420 2.5270 1.5402 1.3326 1.2048 2.9079 3.2899 2.7040 2.8363 2.1069 3.4804 1.8456
O5 2.5696 3.6367 2.4029 1.3326 2.2369 3.0256 3.4409 3.9944 3.7870 2.9069 4.5031 0.9888
O6 3.5727 2.8775 2.4182 1.2048 2.2369 3.9460 4.3850 2.5885 3.1538 2.8208 3.9089 2.9803
H7 1.0164 2.6044 2.0549 2.9079 3.0256 3.9460 1.6323 3.6269 2.4708 2.9003 2.8926 2.3678
H8 1.0136 2.9623 2.0671 3.2899 3.4409 4.3850 1.6323 3.9040 3.3843 2.2510 2.9046 2.6588
H9 3.4522 1.0911 2.1559 2.7040 3.9944 2.5885 3.6269 3.9040 1.7643 2.5015 1.7796 4.1842
H10 2.7953 1.0953 2.1662 2.8363 3.7870 3.1538 2.4708 3.3843 1.7643 3.0640 1.7760 3.7538
H11 2.0711 2.1474 1.0971 2.1069 2.9069 2.8208 2.9003 2.2510 2.5015 3.0640 2.4768 2.7442
H12 2.8390 1.0937 2.1680 3.4804 4.5031 3.9089 2.8926 2.9046 1.7796 1.7760 2.4768 4.2845
H13 1.8551 3.5911 2.2362 1.8456 0.9888 2.9803 2.3678 2.6588 4.1842 3.7538 2.7442 4.2845
Maximum atom distance is 4.5031Å 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 115.704 N1 C3 C4 108.563
C2 C3 C4 111.211 C3 C4 O5 113.335
C3 C4 O6 123.052 O5 C4 O6 123.587
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H11 106.856 C2 C3 H11 109.069
C3 N1 H7 110.353 C3 N1 H8 111.565
C3 C2 H9 110.080 C3 C2 H10 110.655
C3 C2 H12 110.894 C4 C3 H11 104.795
C4 O5 H13 104.346 H7 N1 H8 107.043
H9 C2 H10 107.596 H9 C2 H12 109.078
H10 C2 H12 108.455

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