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2-Methoxy-4,5-pyrimidinediamine |
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ID: API-28815 CAS:104900-51-8 Supplier:APIchem SMILES:O(c1nc(N)c(N)cn1)C ChemMol.com FORMULA: C5H8N4O
MASS: 140.1432
EXACT MASS: 140.0698109
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 1.7320 1.7320 0.0000
N 4 4.0000 2.6458 2.6458 0.0000
N 5 3.4641 1.7321 3.0000 2.0000 0.0000
C 6 2.9999 1.7320 1.7320 1.0001 1.7321 0.0000
C 7 2.6457 1.0000 2.0000 1.7321 1.0001 1.0000
C 8 2.6457 2.0000 1.0000 1.7321 2.6458 1.0000
C 9 1.0000 1.0000 1.0000 3.0000 2.6458 2.0000
C 10 1.0001 2.6458 2.0000 4.5826 4.3590 3.6055
H 11 3.1407 2.6200 1.4158 1.8397 3.1408 1.4158
H 12 4.3433 3.1408 2.8292 0.6200 2.6200 1.4158
H 13 4.3433 2.8292 3.1408 0.6200 1.7732 1.4158
H 14 3.5191 1.8397 3.3533 2.6200 0.6200 2.2901
H 15 4.0130 2.2901 3.3533 1.7732 0.6200 1.8397
H 16 1.1767 2.9083 2.5558 5.0676 4.6403 4.0750
H 17 1.6200 3.2380 2.3716 5.0105 4.9340 4.0601
H 18 1.1766 2.5121 1.4956 4.1340 4.1518 3.1879
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.7320 1.7320 0.0000
C 10 3.4641 3.0000 1.7321 0.0000
H 11 2.2901 0.6200 2.2901 3.3533 0.0000
H 12 2.2901 1.8397 3.3533 4.8213 1.7321 0.0000
H 13 1.8397 2.2901 3.3533 5.0105 2.4522 1.0739
H 14 1.4158 3.1408 2.8292 4.4727 3.6739 3.2400
H 15 1.4158 2.8292 3.1408 4.8708 3.2380 2.3716
H 16 3.8121 3.5505 2.1115 0.6200 3.9391 5.3470
H 17 4.0130 3.3533 2.2901 0.6200 3.6200 5.1928
H 18 3.1995 2.4825 1.5201 0.6200 2.7824 4.3207
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.3716 0.0000
H 15 1.3800 1.0739 0.0000
H 16 5.4575 4.6767 5.1887 0.0000
H 17 5.4752 5.0728 5.4271 0.8768 0.0000
H 18 4.6037 4.3483 4.6147 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4656932842
N 2 -0.1785071389
N 3 -0.2014082203
N 4 -0.3541447976
N 5 -0.3415016939
C 6 0.0832537908
C 7 0.1438915116
C 8 0.0569027938
C 9 0.3194519359
C 10 0.0819131117
H 11 0.0851059432
H 12 0.1424609400
H 13 0.1424609400
H 14 0.1437629130
H 15 0.1437629130
H 16 0.0660961139
H 17 0.0660961139
H 18 0.0660961139
BOND ANGLES
10 1 9 C3 O3 Car 120.001
9 1 10 Car O3 C3 120.001
1 10 16 O3 C3 HC 90.004
1 10 17 O3 C3 HC 179.974
1 10 18 O3 C3 HC 89.996
9 2 7 Car Nar Car 119.999
7 2 9 Car Nar Car 119.999
9 3 8 Car Nar Car 120.001
3 8 11 Nar Car HC 120.001
8 3 9 Car Nar Car 120.001
12 4 6 HC Npl Car 119.998
4 6 7 Npl Car Car 119.998
4 6 8 Npl Car Car 120.001
13 4 6 HC Npl Car 120.000
4 6 7 Npl Car Car 119.998
4 6 8 Npl Car Car 120.001
6 4 12 Car Npl HC 119.998
13 4 12 HC Npl HC 120.002
6 4 13 Car Npl HC 120.000
12 4 13 HC Npl HC 120.002
14 5 7 HC Npl Car 119.998
15 5 7 HC Npl Car 120.000
7 5 14 Car Npl HC 119.998
15 5 14 HC Npl HC 120.002
7 5 15 Car Npl HC 120.000
14 5 15 HC Npl HC 120.002
8 6 7 Car Car Car 120.001
7 6 8 Car Car Car 120.001
6 8 11 Car Car HC 120.001
17 10 16 HC C3 HC 90.000
18 10 16 HC C3 HC 179.974
16 10 17 HC C3 HC 90.000
18 10 17 HC C3 HC 90.000
16 10 18 HC C3 HC 179.974
17 10 18 HC C3 HC 90.000
TORSION ANGLES
10 1 9 2 179.974
10 1 9 3 0.026
9 1 10 16 179.974
9 1 10 17 0.026
9 1 10 18 0.026
9 2 7 5 179.974
9 2 7 6 0.026
7 2 9 1 179.974
7 2 9 3 0.026
9 3 8 6 0.026
9 3 8 11 179.974
8 3 9 1 179.974
8 3 9 2 0.026
12 4 6 7 179.974
12 4 6 8 0.026
13 4 6 7 0.026
13 4 6 8 179.974
14 5 7 2 0.026
14 5 7 6 179.974
15 5 7 2 179.974
15 5 7 6 0.026
4 6 7 2 179.974
4 6 7 5 0.026
8 6 7 2 0.026
8 6 7 5 179.974
4 6 8 3 179.974
4 6 8 11 0.026
7 6 8 3 0.026
7 6 8 11 179.974
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