À La Mode Component Atlas Entry for ade

À La Mode Component ID: ade_pro

protonated adenine

Model constructed for protonated adenine with an N9-glycosidic linkage.

H4 C6 N5 ( 146.1 grams/mole)

C6 N5 ( 142.1 grams/mole)

Cn1cnc2c(N)[nH+]cnc12

[N+]=1(C(=NC2=C(C1N([H])[H])N=C(N2C([H])([H])[H])[H])[H])[H]

adoshc	[1]	adposd	[1]	arfuad01	[1]	cugnex	[1]	cugnex	[2]	kitrek	[1]
madend	[1]	madend	[2]	slcada10	[1]	tahjiv	[1]	zokrew	[1]

Atom 1	Atom 2	Distance	E.S.D.	Type
N1	C2	1.3577	0.0088	sing
C2	N3	1.3015	0.0058	doub
N3	C4	1.3554	0.0047	sing
C4	C5	1.3764	0.0076	doub
C5	C6	1.4018	0.0079	sing
C6	N1	1.3616	0.0089	doub
C5	N7	1.3786	0.0044	sing
N7	C8	1.3103	0.0055	doub
C8	N9	1.3715	0.0088	sing
N9	C4	1.3596	0.0066	sing
C6	N6	1.3150	0.0084	sing
N9	C1*	1.4646	0.0105	sing
C2	H2	n.a.	n.a.	sing
C8	H8	n.a.	n.a.	sing
N6	HA6	n.a.	n.a.	sing
N6	HB6	n.a.	n.a.	sing

View histograms of bond distance distributions.

Atom 1	Atom 2	Atom 3	Angle	E.S.D.
C6	N1	C2	122.88	0.94
N1	C2	N3	126.02	0.50
C2	N3	C4	111.70	0.42
N3	C4	C5	127.15	0.64
C4	C5	C6	118.31	0.76
C5	C6	N1	113.88	0.43
C4	C5	N7	110.96	0.34
C5	N7	C8	103.59	0.31
N7	C8	N9	113.61	0.40
C8	N9	C4	105.83	0.42
N9	C4	C5	106.00	0.50
N3	C4	N9	126.84	0.45
C6	C5	N7	130.71	0.57
N1	C6	N6	120.39	0.71
C5	C6	N6	125.72	0.52
C8	N9	C1*	127.56	1.65
C4	N9	C1*	126.55	1.71

View histograms of bond angle distributions.

Atom 1	Atom 2	Atom 3	Atom 4	Angle	E.S.D.
N1	C2	N3	C4	359.80	0.80
C2	N3	C4	C5	359.87	1.33
N3	C4	C5	C6	0.53	1.74
C4	C5	C6	N1	359.43	1.76
C5	C6	N1	C2	0.30	2.25
C6	N1	C2	N3	0.11	2.01
N9	C4	C5	N7	0.25	0.78
C4	C5	N7	C8	359.81	0.58
C5	N7	C8	N9	0.06	0.74
N7	C8	N9	C4	0.09	0.99
C8	N9	C4	C5	359.80	0.93
C2	N1	C6	N6	180.46	2.17
N7	C8	N9	C1*	180.24	2.10

View histograms of torsion angle distributions.