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À La Mode Component ID: gua

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

guanine

Component description:

Model constructed for guanine with an N9-glycosidic linkage.

Component formula and formula weight:

H3 C6 N5 O1 ( 161.1 grams/mole)

Modeled component diagram:


Modeled component formula and formula weight:

C6 N5 O1 ( 158.1 grams/mole)

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

Cn1cnc2c(=O)[nH]c(N)nc12

Component exchange SMILES string:

N1(C(=NC2=C(C1=O)N=C(N2C([H])([H])[H])[H])N([H])[H])[H]

Component constructed from 27 CSD V. 512 structures (CSD ID[Molecule No.])

budway10[1]cehtak10[1]cehtak10[2]cehtak10[3]dahmii[1]defxuh[1]
defxuh[2]dinyii10[1]dinyii10[2]eguanc[1]gebrio[1]gipbiq[1]
guansh10[1]guansh10[2]guopna10[1]guopna10[2]guopna11[1]guopna11[2]
jafhih[1]jafhih[2]scgmpt10[1]tamxek[1]tamxek[2]vuwrek[1]
vuwrek[2]yacgue[1]zuzxat[1]

Bond Distance Table:


Atom 1 Atom 2 Distance E.S.D. Type
N1 C2 1.3717 0.0089 sing
C2 N3 1.3232 0.0096 doub
N3 C4 1.3512 0.0084 sing
C4 C5 1.3792 0.0073 doub
C5 C6 1.4166 0.0092 sing
C6 N1 1.3916 0.0081 sing
C5 N7 1.3867 0.0067 sing
N7 C8 1.3063 0.0077 doub
C8 N9 1.3736 0.0082 sing
N9 C4 1.3751 0.0083 sing
C2 N2 1.3403 0.0096 sing
C6 O6 1.2379 0.0090 doub
N9 C1* 1.4611 0.0118 sing
C8 H8 n.a. n.a. sing
N2 HA2 n.a. n.a. sing
N2 HB2 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 125.09 0.66
N1 C2 N3 123.93 0.56
C2 N3 C4 111.87 0.61
N3 C4 C5 128.61 0.66
C4 C5 C6 118.80 0.68
C5 C6 N1 111.60 0.61
C4 C5 N7 110.76 0.51
C5 N7 C8 104.36 0.59
N7 C8 N9 113.12 0.67
C8 N9 C4 106.33 0.49
N9 C4 C5 105.41 0.42
N3 C4 N9 125.96 0.79
C6 C5 N7 130.42 0.66
N1 C2 N2 116.07 0.91
C6 C2 N2 143.71 0.76
N1 C6 O6 120.01 0.73
C5 C6 O6 128.36 0.66
C8 N9 C1* 127.16 1.35
C4 N9 C1* 126.36 1.36

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 0.69 1.98
C2 N3 C4 C5 359.60 1.63
N3 C4 C5 C6 359.84 1.97
C4 C5 C6 N1 0.43 1.95
C5 C6 N1 C2 359.81 2.66
C6 N1 C2 N3 359.56 3.03
N9 C4 C5 N7 359.75 1.10
C4 C5 N7 C8 0.08 0.93
C5 N7 C8 N9 0.13 0.75
N7 C8 N9 C4 359.71 0.86
C8 N9 C4 C5 0.31 1.00
C6 N1 C2 N2 179.75 2.47
C2 N1 C6 O6 179.98 2.41
N7 C8 N9 C1* 180.40 3.83

View histograms of torsion angle distributions.
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