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Geometry for HO2CCHNH2CH2OH (Serine) 1A C1

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InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N

B2PLYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7750 -0.5470 0.0008   0.7752 -0.5465 -0.0127
O2 2.0613 -0.3472 -0.3566   2.0586 -0.3410 -0.3775
O3 0.3891 -1.5672 0.5405   0.3942 -1.5742 0.5162
C4 -0.0866 0.6780 -0.3115   -0.0894 0.6821 -0.3016
C5 -1.5144 0.4512 0.1906   -1.5131 0.4476 0.2086
O6 -2.1082 -0.6917 -0.3821   -2.1108 -0.6878 -0.3748
N7 0.4462 1.9258 0.2269   0.4470 1.9229 0.2493
H8 2.5525 -1.1532 -0.1188   2.5520 -1.1499 -0.1545
H9 -0.1239 0.7682 -1.4026   -0.1354 0.7869 -1.3911
H10 -1.5019 0.3994 1.2897   -1.4919 0.3811 1.3068
H11 -2.1122 1.3178 -0.0953   -2.1136 1.3177 -0.0608
H12 -1.6423 -1.4539 -0.0080   -1.6416 -1.4547 -0.0147
H13 1.3512 2.1388 -0.1798   1.3487 2.1418 -0.1616
H14 0.5714 1.8582 1.2332   0.5802 1.8417 1.2536
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3500 1.2170 1.5298 2.5047 2.9121 2.5048 1.8818 2.1230 2.7823 3.4384 2.5818 2.7528 2.7102
O2 1.3500 2.2560 2.3804 3.7044 4.1838 2.8488 0.9733 2.6671 3.9956 4.5010 3.8811 2.5914 3.1001
O3 1.2170 2.2560 2.4481 2.7964 2.8026 3.5076 2.2992 3.0811 2.8294 3.8710 2.1072 3.8960 3.4995
C4 1.5298 2.3804 2.4481 1.5304 2.4429 1.4597 3.2179 1.0955 2.1552 2.1353 2.6566 2.0539 2.0523
C5 2.5047 3.7044 2.7964 1.5304 1.4095 2.4535 4.3828 2.1383 1.1005 1.0910 1.9197 3.3462 2.7235
O6 2.9121 4.1838 2.8026 2.4429 1.4095 3.7077 4.6908 2.6665 2.0865 2.0299 0.9685 4.4744 4.0362
N7 2.5048 2.8488 3.5076 1.4597 2.4535 3.7077 3.7465 2.0786 2.6935 2.6494 3.9799 1.0148 1.0163
H8 1.8818 0.9733 2.2992 3.2179 4.3828 4.6908 3.7465 3.5359 4.5643 5.2788 4.2070 3.5048 3.8497
H9 2.1230 2.6671 3.0811 1.0955 2.1383 2.6665 2.0786 3.5359 3.0469 2.4423 3.0312 2.3558 2.9358
H10 2.7823 3.9956 2.8294 2.1552 1.1005 2.0865 2.6935 4.5643 3.0469 1.7703 2.2669 3.6504 2.5357
H11 3.4384 4.5010 3.8710 2.1353 1.0910 2.0299 2.6494 5.2788 2.4423 1.7703 2.8126 3.5605 3.0428
H12 2.5818 3.8811 2.1072 2.6566 1.9197 0.9685 3.9799 4.2070 3.0312 2.2669 2.8126 4.6795 4.1726
H13 2.7528 2.5914 3.8960 2.0539 3.3462 4.4744 1.0148 3.5048 2.3558 3.6504 3.5605 4.6795 1.6381
H14 2.7102 3.1001 3.4995 2.0523 2.7235 4.0362 1.0163 3.8497 2.9358 2.5357 3.0428 4.1726 1.6381
Maximum atom distance is 5.2788Å 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 109.862 C1 C4 N7 113.806
O2 C1 O3 122.930 O2 C1 C4 111.350
O3 C1 C4 125.680 C4 C5 O6 112.329
C5 C4 N7 110.256
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.071 C1 C4 H9 106.764
C4 C5 H10 108.912 C4 C5 H11 107.914
C4 N7 H13 110.921 C4 N7 H14 110.687
C5 C4 H9 107.890 C5 O6 H12 106.172
O6 C5 H10 111.869 O6 C5 H11 107.865
N7 C4 H9 108.025 H10 C5 H11 107.771
H13 N7 H14 107.512

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