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Atrazine |
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ID: API-44924 CAS:1912-24-9 Supplier:APIchem SMILES:Clc1nc(NC(C)C)nc(NCC)n1 ChemMol.com FORMULA: C8H14ClN5
MASS: 215.6833
EXACT MASS: 215.0937732
INTERATOMIC DISTANCES
Cl 1 N 2 N 3 N 4 N 5 N 6
------------------------------------------------------------------
Cl 1 0.0000
N 2 3.4641 0.0000
N 3 3.4641 3.4642 0.0000
N 4 3.0000 1.7321 1.7321 0.0000
N 5 1.7320 1.7321 3.0000 1.7320 0.0000
N 6 1.7320 3.0000 1.7321 1.7320 1.7320 0.0000
C 7 3.6056 1.0000 4.3590 2.6458 2.0000 3.6055
C 8 4.5826 1.7320 5.1962 3.4641 3.0000 4.5826
C 9 3.0000 1.7320 4.5826 3.0000 1.7321 3.4641
C 10 2.6457 1.0001 2.6458 1.0000 1.0000 2.0000
C 11 3.6056 4.3590 1.0000 2.6458 3.6055 2.0000
C 12 2.6457 2.6458 1.0001 1.0000 2.0000 1.0000
C 13 4.5826 5.1962 1.7320 3.4641 4.5826 3.0000
C 14 1.0000 2.6458 2.6458 2.0000 1.0000 1.0000
H 15 3.0074 0.8743 3.8787 2.2146 1.3800 3.0073
H 16 4.0131 0.6200 3.5192 1.8397 2.2901 3.3533
H 17 4.5067 2.1114 5.5323 3.8121 3.0634 4.7390
H 18 5.1927 2.2900 5.7415 4.0130 3.6200 5.1927
H 19 4.7390 1.5200 4.9156 3.1995 3.0634 4.5067
H 20 2.4825 1.5200 4.0019 2.4825 1.1121 2.8441
H 21 2.7431 2.2901 4.8213 3.3533 1.8397 3.5191
H 22 3.5505 2.1114 5.1725 3.5505 2.3521 4.0841
H 23 3.6167 4.8282 1.5967 3.1512 3.8981 2.1944
H 24 2.9898 4.0507 1.0812 2.4059 3.1101 1.4332
H 25 4.0131 3.5192 0.6200 1.8397 3.3533 2.2901
H 26 4.7390 4.9156 1.5200 3.1995 4.5067 3.0634
H 27 5.1927 5.7415 2.2900 4.0130 5.1927 3.6200
H 28 4.5067 5.5323 2.1114 3.8121 4.7390 3.0634
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 1.7321 2.6458 2.0000 0.0000
C 11 5.1962 6.0828 5.2915 3.4641 0.0000
C 12 3.4641 4.3589 3.6055 1.7320 1.7321 0.0000
C 13 6.0828 6.9282 6.2450 4.3589 1.0000 2.6458
C 14 3.0000 4.0000 2.6458 1.7320 3.0000 1.7320
H 15 0.6201 1.6200 0.8743 1.2347 4.6695 2.9435
H 16 1.4158 1.8396 2.2901 1.4158 4.4727 2.8292
H 17 1.1766 0.6200 1.5200 2.9083 6.3723 4.6402
H 18 1.6199 0.6200 2.2900 3.2380 6.6486 4.9339
H 19 1.1766 0.6200 2.1114 2.5121 5.8449 4.1517
H 20 1.1766 2.1114 0.6200 1.4956 4.6842 3.0148
H 21 1.6200 2.2901 0.6200 2.3716 5.4429 3.8242
H 22 1.1766 1.5200 0.6200 2.5559 5.9015 4.2047
H 23 5.6148 6.5338 5.6193 3.8917 0.6199 2.1829
H 24 4.8210 5.7469 4.8263 3.1021 0.6200 1.4155
H 25 4.4727 5.2331 4.8213 2.8292 1.4158 1.4158
H 26 5.8449 6.6399 6.1022 4.1517 1.1766 2.5121
H 27 6.6486 7.4715 6.8428 4.9339 1.6199 3.2380
H 28 6.3723 7.2581 6.4446 4.6402 1.1766 2.9083
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 4.0000 0.0000
H 15 5.5843 2.3800 0.0000
H 16 5.2331 3.1408 1.4674 0.0000
H 17 7.2581 4.0478 1.7346 2.3470 0.0000
H 18 7.4715 4.6200 2.2400 2.2900 0.8768 0.0000
H 19 6.6399 4.0477 1.7346 1.4244 1.2399 0.8768
H 20 5.6451 2.0403 0.6950 2.1342 2.0379 2.7144
H 21 6.4222 2.6009 1.4158 2.8736 1.9721 2.8059
H 22 6.8485 3.2567 1.3471 2.5889 1.1121 1.9721
H 23 1.0812 3.1671 5.0604 4.9904 6.7849 7.1146
H 24 1.5968 2.4267 4.2638 4.2428 5.9896 6.3322
H 25 1.8396 3.1408 4.0538 3.4642 5.6264 5.7415
H 26 0.6200 4.0477 5.3863 4.8869 7.0109 7.1587
H 27 0.6200 4.6200 6.1647 5.7415 7.8211 8.0020
H 28 0.6200 4.0478 5.8416 5.6264 7.5482 7.8211
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.3520 0.0000
H 21 2.7145 0.8768 0.0000
H 22 2.0379 1.2400 0.8768 0.0000
H 23 6.3338 5.0023 5.7107 6.2368 0.0000
H 24 5.5630 4.2105 4.9324 5.4430 0.7971 0.0000
H 25 4.8869 4.2732 5.1243 5.3851 2.0354 1.6620
H 26 6.3082 5.5216 6.3362 6.6898 1.5200 1.7880
H 27 7.1587 6.2471 7.0323 7.4425 1.6309 2.2128
H 28 7.0109 5.8323 6.5659 7.0582 0.8924 1.6344
H 25 H 26 H 27 H 28
--------------------------------------------
H 25 0.0000
H 26 1.4244 0.0000
H 27 2.2900 0.8768 0.0000
H 28 2.3470 1.2399 0.8768 0.0000
ATOMIC CHARGES
Cl 1 -0.0408736083
N 2 -0.3109959126
N 3 -0.3135801793
N 4 -0.1810700474
N 5 -0.1840376987
N 6 -0.1840437599
C 7 0.0176861053
C 8 -0.0468800785
C 9 -0.0468800785
C 10 0.2209267413
C 11 0.0089669232
C 12 0.2207176576
C 13 -0.0495244200
C 14 0.2285752303
H 15 0.0492720649
H 16 0.1491683393
H 17 0.0247369319
H 18 0.0247369319
H 19 0.0247369319
H 20 0.0247369319
H 21 0.0247369319
H 22 0.0247369319
H 23 0.0459233371
H 24 0.0459233371
H 25 0.1488916309
H 26 0.0244709417
H 27 0.0244709417
H 28 0.0244709417
BOND ANGLES
10 2 7 Car Npl C3 120.001
2 7 8 Npl C3 C3 119.999
2 7 9 Npl C3 C3 120.001
2 7 15 Npl C3 HC 59.998
16 2 7 HC Npl C3 120.001
2 7 8 Npl C3 C3 119.999
2 7 9 Npl C3 C3 120.001
2 7 15 Npl C3 HC 59.998
7 2 10 C3 Npl Car 120.001
16 2 10 HC Npl Car 119.998
7 2 16 C3 Npl HC 120.001
10 2 16 Car Npl HC 119.998
12 3 11 Car Npl C3 120.001
3 11 13 Npl C3 C3 119.999
3 11 23 Npl C3 HC 160.002
3 11 24 Npl C3 HC 79.993
25 3 11 HC Npl C3 120.001
3 11 13 Npl C3 C3 119.999
3 11 23 Npl C3 HC 160.002
3 11 24 Npl C3 HC 79.993
11 3 12 C3 Npl Car 120.001
25 3 12 HC Npl Car 119.998
11 3 25 C3 Npl HC 120.001
12 3 25 Car Npl HC 119.998
12 4 10 Car Nar Car 119.999
10 4 12 Car Nar Car 119.999
14 5 10 Car Nar Car 120.001
10 5 14 Car Nar Car 120.001
14 6 12 Car Nar Car 120.001
12 6 14 Car Nar Car 120.001
9 7 8 C3 C3 C3 120.001
7 8 17 C3 C3 HC 90.001
7 8 18 C3 C3 HC 179.974
7 8 19 C3 C3 HC 89.999
15 7 8 HC C3 C3 179.974
7 8 17 C3 C3 HC 90.001
7 8 18 C3 C3 HC 179.974
7 8 19 C3 C3 HC 89.999
8 7 9 C3 C3 C3 120.001
7 9 20 C3 C3 HC 90.000
7 9 21 C3 C3 HC 179.974
7 9 22 C3 C3 HC 90.000
15 7 9 HC C3 C3 60.003
7 9 20 C3 C3 HC 90.000
7 9 21 C3 C3 HC 179.974
7 9 22 C3 C3 HC 90.000
8 7 15 C3 C3 HC 179.974
9 7 15 C3 C3 HC 60.003
18 8 17 HC C3 HC 90.000
19 8 17 HC C3 HC 179.974
17 8 18 HC C3 HC 90.000
19 8 18 HC C3 HC 90.000
17 8 19 HC C3 HC 179.974
18 8 19 HC C3 HC 90.000
21 9 20 HC C3 HC 90.000
22 9 20 HC C3 HC 179.974
20 9 21 HC C3 HC 90.000
22 9 21 HC C3 HC 90.000
20 9 22 HC C3 HC 179.974
21 9 22 HC C3 HC 90.000
23 11 13 HC C3 C3 80.000
11 13 26 C3 C3 HC 89.999
11 13 27 C3 C3 HC 179.974
11 13 28 C3 C3 HC 90.001
24 11 13 HC C3 C3 160.009
11 13 26 C3 C3 HC 89.999
11 13 27 C3 C3 HC 179.974
11 13 28 C3 C3 HC 90.001
13 11 23 C3 C3 HC 80.000
24 11 23 HC C3 HC 80.009
13 11 24 C3 C3 HC 160.009
23 11 24 HC C3 HC 80.009
27 13 26 HC C3 HC 90.000
28 13 26 HC C3 HC 179.974
26 13 27 HC C3 HC 90.000
28 13 27 HC C3 HC 90.000
26 13 28 HC C3 HC 179.974
27 13 28 HC C3 HC 90.000
TORSION ANGLES
10 2 7 8 179.974
10 2 7 9 0.026
10 2 7 15 0.026
16 2 7 8 0.026
16 2 7 9 179.974
16 2 7 15 179.974
7 2 10 4 179.974
7 2 10 5 0.026
16 2 10 4 0.026
16 2 10 5 179.974
12 3 11 13 179.974
12 3 11 23 0.026
12 3 11 24 0.026
25 3 11 13 0.026
25 3 11 23 179.974
25 3 11 24 179.974
11 3 12 4 179.974
11 3 12 6 0.026
25 3 12 4 0.026
25 3 12 6 179.974
12 4 10 2 179.974
12 4 10 5 0.026
10 4 12 3 179.974
10 4 12 6 0.026
14 5 10 2 179.974
14 5 10 4 0.026
10 5 14 1 179.974
10 5 14 6 0.026
14 6 12 3 179.974
14 6 12 4 0.026
12 6 14 1 179.974
12 6 14 5 0.026
2 7 8 17 179.974
2 7 8 18 0.026
2 7 8 19 0.026
9 7 8 17 0.026
9 7 8 18 179.974
9 7 8 19 179.974
15 7 8 17 179.974
15 7 8 18 0.026
15 7 8 19 0.026
2 7 9 20 0.026
2 7 9 21 180.000
2 7 9 22 179.974
8 7 9 20 179.974
8 7 9 21 180.000
8 7 9 22 0.026
15 7 9 20 0.026
15 7 9 21 180.000
15 7 9 22 179.974
3 11 13 26 0.026
3 11 13 27 0.026
3 11 13 28 179.974
23 11 13 26 179.974
23 11 13 27 179.974
23 11 13 28 0.026
24 11 13 26 179.974
24 11 13 27 179.974
24 11 13 28 0.026
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