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5-Azacytosine |
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ID: API-42881 CAS:931-86-2 Supplier:APIchem SMILES:O=c1[nH]c(ncn1)N ChemMol.com FORMULA: C3H4N4O
MASS: 112.0901
EXACT MASS: 112.0385108
INTERATOMIC DISTANCES
O 1 N 2 N 3 N 4 N 5 C 6
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O 1 0.0000
N 2 1.7320 0.0000
N 3 2.9999 1.7320 0.0000
N 4 3.4641 1.7321 1.7321 0.0000
N 5 1.7320 1.7320 1.7320 3.0000 0.0000
C 6 2.6457 1.0000 1.0000 1.0001 2.0000 0.0000
C 7 1.0000 1.0000 2.0000 2.6458 1.0000 1.7320
C 8 2.6457 2.0000 1.0000 2.6458 1.0000 1.7320
H 9 1.8396 0.6200 2.2901 1.8397 2.2901 1.4158
H 10 3.1407 2.6200 1.4158 3.1408 1.4158 2.2901
H 11 4.0130 2.2901 1.8397 0.6200 3.3533 1.4158
H 12 3.5191 1.8397 2.2901 0.6200 3.3533 1.4158
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
H 9 1.4158 2.6200 0.0000
H 10 2.2901 0.6200 3.2400 0.0000
H 11 3.1408 2.8292 2.4522 3.2380 0.0000
H 12 2.8292 3.1408 1.7321 3.6739 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.2445817580
N 2 -0.2788962727
N 3 -0.2045588007
N 4 -0.3288399363
N 5 -0.1815212241
C 6 0.1955498315
C 7 0.3496597677
C 8 0.1248956368
H 9 0.1731301509
H 10 0.1049603624
H 11 0.1451011212
H 12 0.1451011212
BOND ANGLES
7 2 6 Car Nar Car 119.999
9 2 6 HC Nar Car 120.001
6 2 7 Car Nar Car 119.999
9 2 7 HC Nar Car 120.001
6 2 9 Car Nar HC 120.001
7 2 9 Car Nar HC 120.001
8 3 6 Car Nar Car 120.001
6 3 8 Car Nar Car 120.001
3 8 10 Nar Car HC 120.001
11 4 6 HC Npl Car 120.000
12 4 6 HC Npl Car 119.998
6 4 11 Car Npl HC 120.000
12 4 11 HC Npl HC 120.002
6 4 12 Car Npl HC 119.998
11 4 12 HC Npl HC 120.002
8 5 7 Car Nar Car 120.001
7 5 8 Car Nar Car 120.001
5 8 10 Nar Car HC 120.001
TORSION ANGLES
7 2 6 3 0.026
7 2 6 4 179.974
9 2 6 3 179.974
9 2 6 4 0.026
6 2 7 1 179.974
6 2 7 5 0.026
9 2 7 1 0.026
9 2 7 5 179.974
8 3 6 2 0.026
8 3 6 4 179.974
6 3 8 5 0.026
6 3 8 10 179.974
11 4 6 2 179.974
11 4 6 3 0.026
12 4 6 2 0.026
12 4 6 3 179.974
8 5 7 1 179.974
8 5 7 2 0.026
7 5 8 3 0.026
7 5 8 10 179.974
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