CCCBDB listing of experimental data page 2

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Bond Type	Count
C:C	2
C:N	6
C-N	1
C=N	1
H-C	3
H-N	1

Atom 1	Atom 2
N1	C2
N1	C6
C2	N3
C2	H10
N3	C4
C4	C5
C4	N9
C5	C6
C5	N7
C6	H11
N7	C8
C8	N9
C8	H12
N9	H13

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	C_s	True							C_s	2	3

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	C_s	True						C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Atom 1	Atom 2
N1	C2
N1	C6
C2	N3
C2	H10
N3	C4
C4	C5
C4	N9
C5	C6
C5	N7
C6	H11
N7	C8
C8	N9
C8	H12
N9	H13

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Atom 1	Atom 2
N1	C2
N1	C6
C2	N3
C2	H10
N3	C4
C4	C5
C4	N9
C5	C6
C5	N7
C6	H11
N7	C8
C8	N9
C8	H12
N9	H13

Experimental data for C5H4N4 (purine)

Experimental data for C₅H₄N₄ (purine)

Atom 1	Atom 2
N1	C2
N1	C6
C2	N3
C2	H10
N3	C4
C4	C5
C4	N9
C5	C6
C5	N7
C6	H11
N7	C8
C8	N9
C8	H12
N9	H13