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2-Thioxanthine |
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ID: API-45833 CAS:2487-40-3 Supplier:APIchem SMILES:S=c1[nH]c2nc[nH]c2c(=O)[nH]1 ChemMol.com FORMULA: C5H4N4OS
MASS: 168.1765
EXACT MASS: 168.0105818
INTERATOMIC DISTANCES
S 1 O 2 N 3 N 4 N 5 N 6
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S 1 0.0000
O 2 3.4641 0.0000
N 3 1.7320 3.0000 0.0000
N 4 3.9773 2.1710 2.5576 0.0000
N 5 1.7320 1.7320 1.7320 2.6956 0.0000
N 6 3.5497 3.3393 1.8228 1.6094 2.9792 0.0000
C 7 3.0000 1.7321 1.7321 0.9941 1.7321 1.6117
C 8 2.6458 2.6458 1.0001 1.6117 2.0000 0.9941
C 9 2.6457 1.0000 2.0000 1.8228 1.0000 2.5576
C 10 1.0000 2.6457 1.0000 2.9792 1.0000 2.6956
C 11 4.2473 3.1210 2.5962 0.9940 3.3000 0.9940
H 12 1.8396 3.6200 0.6200 3.0271 2.2901 1.9872
H 13 4.4380 2.0945 3.1226 0.6200 3.0069 2.2071
H 14 1.8397 1.8396 2.2900 3.2152 0.6200 3.5979
H 15 4.8521 3.6188 3.1774 1.4478 3.9140 1.4478
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0001 1.7321 0.0000
C 10 2.0000 1.7321 1.7320 0.0000
C 11 1.6094 1.6094 2.5962 3.3000 0.0000
H 12 2.2901 1.4158 2.6200 1.4158 2.8922 0.0000
H 13 1.4478 2.2100 2.0432 3.4394 1.4478 3.6199
H 14 2.2901 2.6200 1.4157 1.4158 3.8842 2.8059
H 15 2.2072 2.2072 3.1774 3.9140 0.6200 3.4235
H 13 H 14 H 15
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H 13 0.0000
H 14 3.4575 0.0000
H 15 1.7220 4.4924 0.0000
ATOMIC CHARGES
S 1 -0.0129647679
O 2 -0.2654692749
N 3 -0.3184545200
N 4 -0.3389182628
N 5 -0.3010111257
N 6 -0.2181769676
C 7 0.1483217514
C 8 0.1633139194
C 9 0.2776687973
C 10 0.1595288748
C 11 0.0962670119
H 12 0.1692810389
H 13 0.1670021016
H 14 0.1708705655
H 15 0.1027408581
BOND ANGLES
10 3 8 Car Nar Car 120.001
12 3 8 HC Nar Car 119.998
8 3 10 Car Nar Car 120.001
12 3 10 HC Nar Car 120.001
8 3 12 Car Nar HC 119.998
10 3 12 Car Nar HC 120.001
11 4 7 Car Nar Car 108.101
4 7 8 Nar Car Car 107.850
4 7 9 Nar Car Car 132.152
13 4 7 HC Nar Car 125.949
4 7 8 Nar Car Car 107.850
4 7 9 Nar Car Car 132.152
7 4 11 Car Nar Car 108.101
4 11 15 Nar Car HC 125.951
13 4 11 HC Nar Car 125.950
4 11 15 Nar Car HC 125.951
7 4 13 Car Nar HC 125.949
11 4 13 Car Nar HC 125.950
10 5 9 Car Nar Car 120.001
14 5 9 HC Nar Car 119.998
9 5 10 Car Nar Car 120.001
14 5 10 HC Nar Car 120.002
9 5 14 Car Nar HC 119.998
10 5 14 Car Nar HC 120.002
11 6 8 Car Nar Car 108.101
8 6 11 Car Nar Car 108.101
6 11 15 Nar Car HC 125.951
9 7 8 Car Car Car 119.998
8 7 9 Car Car Car 119.998
TORSION ANGLES
10 3 8 6 179.974
10 3 8 7 0.026
12 3 8 6 0.026
12 3 8 7 179.974
8 3 10 1 179.974
8 3 10 5 0.026
12 3 10 1 0.026
12 3 10 5 179.974
11 4 7 8 0.026
11 4 7 9 179.974
13 4 7 8 179.974
13 4 7 9 0.026
7 4 11 6 0.026
7 4 11 15 179.974
13 4 11 6 179.974
13 4 11 15 0.026
10 5 9 2 179.974
10 5 9 7 0.026
14 5 9 2 0.026
14 5 9 7 179.974
9 5 10 1 179.974
9 5 10 3 0.026
14 5 10 1 0.026
14 5 10 3 179.974
11 6 8 3 179.974
11 6 8 7 0.026
8 6 11 4 0.026
8 6 11 15 179.974
4 7 8 3 179.974
4 7 8 6 0.026
9 7 8 3 0.026
9 7 8 6 179.974
4 7 9 2 0.026
4 7 9 5 179.974
8 7 9 2 179.974
8 7 9 5 0.026
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