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2-Amino-4-chloro-6-pyrimidinol
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ID: BP-10498
CAS:1194-21-4 Supplier:BroadPharm SMILES:c1(nc(cc(n1)O)Cl)N FORMULA: C4H4ClN3O
MASS: 145.5471
EXACT MASS: 145.0042894
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 N 6
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C 1 0.0000
N 2 1.2500 0.0000
C 3 2.1650 1.2500 0.0000
C 4 2.5000 2.1650 1.2500 0.0000
C 5 2.1650 2.4999 2.1650 1.2500 0.0000
N 6 1.2500 2.1650 2.4999 2.1650 1.2500 0.0000
O 7 3.3072 3.7500 3.3072 2.1651 1.2501 2.1651
Cl 8 3.3072 2.1651 1.2501 2.1651 3.3072 3.7500
N 9 1.2500 2.1650 3.3072 3.7500 3.3072 2.1650
O 7 Cl 8 N 9
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O 7 0.0000
Cl 8 4.3302 0.0000
N 9 4.3301 4.3301 0.0000
ATOMIC CHARGES
C 1 0.2600095978
N 2 -0.1993106844
C 3 0.1461207256
C 4 0.0933728604
C 5 0.2841138735
N 6 -0.1722795505
O 7 -0.2650258069
Cl 8 -0.0610708078
N 9 -0.0859302076
BOND ANGLES
6 1 2 Nar Car Nar 119.999
1 2 3 Car Nar Car 120.001
9 1 2 Npl Car Nar 120.001
1 2 3 Car Nar Car 120.001
8 3 4 Cl Car Car 120.001
3 4 5 Car Car Car 119.999
7 5 6 O3 Car Nar 119.998
2 1 6 Nar Car Nar 119.999
9 1 6 Npl Car Nar 120.001
6 5 7 Nar Car O3 119.998
4 3 8 Car Car Cl 120.001
2 1 9 Nar Car Npl 120.001
6 1 9 Nar Car Npl 120.001
TORSION ANGLES
6 1 2 3 0.026
9 1 2 3 179.974
1 2 3 4 0.026
1 2 3 8 179.974
2 3 4 5 0.026
8 3 4 5 179.974
3 4 5 6 0.026
3 4 5 7 179.974
4 5 6 1 0.026
7 5 6 1 179.974
2 1 6 5 0.026
9 1 6 5 179.974
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