Biological Structure Resource | NDB | Structure Finder | à la mode | mmCIF

À La Mode Component ID: ade

Component name: (view abbreviated component mmCIF) (view full component mmCIF)

neutral adenine

Component description:

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

Component formula and formula weight:

H4 C6 N5 ( 146.1 grams/mole)

Modeled component diagram:


Modeled component formula and formula weight:

C6 N5 ( 142.1 grams/mole)

Component canonical SMILES string [Created by the Daylight Toolkit]:

Cn1cnc2c(N)ncnc12

Component exchange SMILES string:

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

Component constructed from 69 CSD V. 512 structures (CSD ID[Molecule No.])

acados[1]adenos01[1]admpot10[1]admpot10[2]adprop[1]adypur10[1]
adypur10[2]amdoad[1]amoada[1]amoadb[1]amoadc[1]araden10[1]
bedlif[1]betwus[1]betwus[2]boyduo[1]buvpox[1]bzapuc20[1]
bzapuc20[2]cezbis[1]cezmez[1]cidgur[1]coczid[1]cubrum[1]
dadpnh10[1]dhoads01[1]dhoads10[1]dohgem[1]dorjoj[1]duvheh10[1]
eadpba[1]fabfuj01[1]fabfuj01[2]fibgec[1]fikhai[1]fikhai01[1]
foylua[1]gahhig[1]gahhig01[1]hahkeg[1]hifkem[1]hifkem[2]
jahlaf[1]kemyeg[1]kubguj[1]meaden01[1]meaden02[1]naamph10[1]
naamph10[2]naglai[1]nakzuu[1]nakzuu[2]opadna[1]opadna01[1]
opadnb[1]pakwon[1]pextan[1]pivsui[1]vavtob[1]vavtob[2]
vomfos[1]vomfos[2]wajzem[1]wibxek[1]wipwex[1]wipwex[2]
yabgaj[1]zevtid[1]zevtid[2]

Bond Distance Table:


Atom 1 Atom 2 Distance E.S.D. Type
N1 C2 1.3402 0.0098 sing
C2 N3 1.3296 0.0097 doub
N3 C4 1.3453 0.0065 sing
C4 C5 1.3822 0.0080 doub
C5 C6 1.4058 0.0101 sing
C6 N1 1.3516 0.0081 doub
C5 N7 1.3879 0.0085 sing
N7 C8 1.3111 0.0084 doub
C8 N9 1.3740 0.0101 sing
N9 C4 1.3744 0.0072 sing
C6 N6 1.3359 0.0088 sing
N9 C1* 1.4606 0.0180 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.

Bond Angle Table:


Atom 1 Atom 2 Atom 3 Angle E.S.D.
C6 N1 C2 118.64 1.05
N1 C2 N3 129.23 0.87
C2 N3 C4 110.62 0.62
N3 C4 C5 126.85 0.71
C4 C5 C6 117.03 0.52
C5 C6 N1 117.58 0.81
C4 C5 N7 110.79 0.68
C5 N7 C8 103.80 0.54
N7 C8 N9 113.81 0.55
C8 N9 C4 105.76 0.50
N9 C4 C5 105.82 0.53
N3 C4 N9 127.32 0.84
C6 C5 N7 132.14 0.75
N1 C6 N6 118.67 0.80
C5 C6 N6 123.74 0.82
C8 N9 C1* 127.57 1.91
C4 N9 C1* 126.46 1.86

View histograms of bond angle distributions.

Torsion Angle Table:


Atom 1 Atom 2 Atom 3 Atom 4 Angle E.S.D.
N1 C2 N3 C4 0.06 1.36
C2 N3 C4 C5 359.77 1.33
N3 C4 C5 C6 0.39 1.82
C4 C5 C6 N1 359.63 1.92
C5 C6 N1 C2 0.24 1.66
C6 N1 C2 N3 359.91 1.51
N9 C4 C5 N7 0.07 0.90
C4 C5 N7 C8 359.97 0.74
C5 N7 C8 N9 359.97 0.80
N7 C8 N9 C4 0.07 0.99
C8 N9 C4 C5 359.92 0.96
C2 N1 C6 N6 180.22 1.78
N7 C8 N9 C1* 179.99 4.64

View histograms of torsion angle distributions.
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