CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1	MTCFGRXMJLQNBG-UWTATZPHSA-N	OC[C@@H](N)C(O)=O	Serine
InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h6H	MTCFGRXMJLQNBG-QKGSACKDNA-N	OC[C@@H](N)C(O)=O	Serine

Bond Type	Count
H-C	3
H-N	2
H-O	2
C-C	2
C-N	1
C-O	2
C=O	1

Atom 1	Atom 2
C1	O2
C1	O3
C1	C4
O2	H8
C4	C5
C4	N7
C4	H9
C5	O6
C5	H10
C5	H11
O6	H12
N7	H13
N7	H14

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True							C₁	3	5

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True						C₁	3	5

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Experimental data for HO2CCHNH2CH2OH (Serine)

Experimental data for HO₂CCHNH₂CH₂OH (Serine)