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2,4,6-Trimethoxy-1,3,5-triazine |
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ID: API-42738 CAS:877-89-4 Supplier:APIchem SMILES:O(c1nc(OC)nc(OC)n1)C ChemMol.com FORMULA: C6H9N3O3
MASS: 171.1540
EXACT MASS: 171.0643912
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 N 6
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O 1 0.0000
O 2 3.4641 0.0000
O 3 3.4641 3.4641 0.0000
N 4 1.7321 1.7320 3.0000 0.0000
N 5 1.7320 3.0000 1.7321 1.7321 0.0000
N 6 3.0000 1.7320 1.7320 1.7320 1.7321 0.0000
C 7 1.0000 2.6458 2.6458 1.0001 1.0000 2.0000
C 8 2.6458 1.0000 2.6457 1.0000 2.0000 1.0000
C 9 2.6458 2.6457 1.0000 2.0000 1.0001 1.0000
C 10 1.0000 4.3589 3.6056 2.6458 2.0000 3.6055
C 11 4.3590 1.0001 3.6056 2.6458 3.6056 2.0000
C 12 4.3589 3.6055 1.0000 3.6055 2.6458 2.0000
H 13 4.1517 3.0148 1.1766 3.1879 2.5121 1.4956
H 14 4.9340 3.8242 1.6199 4.0601 3.2380 2.3716
H 15 4.6403 4.2047 1.1766 4.0750 2.9083 2.5558
H 16 4.6403 1.1767 4.2047 2.9083 4.0751 2.5558
H 17 4.9340 1.6200 3.8242 3.2380 4.0602 2.3716
H 18 4.1518 1.1766 3.0148 2.5121 3.1880 1.4956
H 19 1.1766 4.1517 3.0148 2.5121 1.4955 3.1879
H 20 1.6199 4.9339 3.8242 3.2380 2.3715 4.0601
H 21 1.1766 4.6402 4.2047 2.9083 2.5557 4.0750
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.7321 1.7320 0.0000
C 10 1.7320 3.4641 3.0000 0.0000
C 11 3.4642 1.7321 3.0000 5.1962 0.0000
C 12 3.4641 3.0000 1.7320 4.5826 3.4641 0.0000
H 13 3.1995 2.4825 1.5200 4.5067 2.8442 0.6200
H 14 4.0130 3.3533 2.2900 5.1927 3.5192 0.6200
H 15 3.8121 3.5505 2.1114 4.7390 4.0841 0.6200
H 16 3.8122 2.1115 3.5505 5.5323 0.6200 4.0841
H 17 4.0131 2.2901 3.3533 5.7415 0.6200 3.5192
H 18 3.1996 1.5201 2.4825 4.9156 0.6200 2.8442
H 19 1.5200 3.1995 2.4825 0.6200 4.9156 4.0019
H 20 2.2900 4.0130 3.3533 0.6200 5.7415 4.8212
H 21 2.1114 3.8121 3.5505 0.6200 5.5323 5.1724
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8768 0.0000
H 15 1.2399 0.8768 0.0000
H 16 3.4641 4.1309 4.7041 0.0000
H 17 2.9109 3.4641 4.1309 0.8768 0.0000
H 18 2.2242 2.9110 3.4641 1.2399 0.8768 0.0000
H 19 3.9636 4.6167 4.1339 5.3060 5.4278 4.5762
H 20 4.8188 5.4399 4.9027 6.1022 6.2700 5.4278
H 21 5.0675 5.7778 5.3475 5.8162 6.1022 5.3060
H 19 H 20 H 21
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4655389534
O 2 -0.4655389534
O 3 -0.4655389534
N 4 -0.1411231807
N 5 -0.1411231807
N 6 -0.1411231807
C 7 0.3264578064
C 8 0.3264578064
C 9 0.3264578064
C 10 0.0819159519
C 11 0.0819159519
C 12 0.0819159519
H 13 0.0660961253
H 14 0.0660961253
H 15 0.0660961253
H 16 0.0660961253
H 17 0.0660961253
H 18 0.0660961253
H 19 0.0660961253
H 20 0.0660961253
H 21 0.0660961253
BOND ANGLES
10 1 7 C3 O3 Car 119.999
7 1 10 Car O3 C3 119.999
1 10 19 O3 C3 HC 89.999
1 10 20 O3 C3 HC 179.974
1 10 21 O3 C3 HC 90.001
11 2 8 C3 O3 Car 120.001
8 2 11 Car O3 C3 120.001
2 11 16 O3 C3 HC 90.004
2 11 17 O3 C3 HC 179.974
2 11 18 O3 C3 HC 89.996
12 3 9 C3 O3 Car 120.001
9 3 12 Car O3 C3 120.001
3 12 13 O3 C3 HC 90.001
3 12 14 O3 C3 HC 179.974
3 12 15 O3 C3 HC 89.999
8 4 7 Car Nar Car 120.001
7 4 8 Car Nar Car 120.001
9 5 7 Car Nar Car 119.998
7 5 9 Car Nar Car 119.998
9 6 8 Car Nar Car 120.001
8 6 9 Car Nar Car 120.001
20 10 19 HC C3 HC 90.000
21 10 19 HC C3 HC 179.974
19 10 20 HC C3 HC 90.000
21 10 20 HC C3 HC 90.000
19 10 21 HC C3 HC 179.974
20 10 21 HC C3 HC 90.000
17 11 16 HC C3 HC 90.000
18 11 16 HC C3 HC 179.974
16 11 17 HC C3 HC 90.000
18 11 17 HC C3 HC 90.000
16 11 18 HC C3 HC 179.974
17 11 18 HC C3 HC 90.000
14 12 13 HC C3 HC 90.000
15 12 13 HC C3 HC 179.974
13 12 14 HC C3 HC 90.000
15 12 14 HC C3 HC 90.000
13 12 15 HC C3 HC 179.974
14 12 15 HC C3 HC 90.000
TORSION ANGLES
10 1 7 4 179.974
10 1 7 5 0.026
7 1 10 19 0.026
7 1 10 20 0.026
7 1 10 21 179.974
11 2 8 4 179.974
11 2 8 6 0.026
8 2 11 16 179.974
8 2 11 17 0.026
8 2 11 18 0.026
12 3 9 5 179.974
12 3 9 6 0.026
9 3 12 13 0.026
9 3 12 14 179.974
9 3 12 15 179.974
8 4 7 1 179.974
8 4 7 5 0.026
7 4 8 2 179.974
7 4 8 6 0.026
9 5 7 1 179.974
9 5 7 4 0.026
7 5 9 3 179.974
7 5 9 6 0.026
9 6 8 2 179.974
9 6 8 4 0.026
8 6 9 3 179.974
8 6 9 5 0.026
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