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Endoxon |
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ID: API-9500 CAS:6055-19-2 Supplier:APIchem SMILES:ClCCN(P1(=O)OCCCN1)CCCl.O ChemMol.com FORMULA: C7H17Cl2N2O3P
MASS: 279.1012
EXACT MASS: 278.0353844
INTERATOMIC DISTANCES
Cl 1 Cl 2 P 3 O 4 O 5 O 6
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Cl 1 0.0000
Cl 2 3.4641 0.0000
P 3 3.4641 3.4641 0.0000
O 4 4.0576 4.4641 1.0000 0.0000
O 5 2.6458 3.6056 1.0000 1.4142 0.0000
O 6 6.1688 2.7224 5.5868 6.5228 6.0382 0.0000
N 7 2.6458 2.6458 1.0000 1.9318 1.0000 5.0385
N 8 4.0576 3.0880 1.0001 1.7321 1.9319 4.8339
C 9 5.0391 3.8730 1.7321 2.0000 2.7321 5.1822
C 10 5.4641 4.7884 2.0000 1.7320 2.9093 6.1799
C 11 5.0391 5.0391 1.7320 1.0000 2.3941 6.7850
C 12 1.7320 3.0000 1.7321 2.3942 1.0001 5.6244
C 13 3.0000 1.7321 1.7320 2.7320 2.0000 4.0388
C 14 1.0000 2.6457 2.6458 3.3859 2.0000 5.3672
C 15 2.6457 1.0000 2.6458 3.6327 2.6458 3.6723
H 16 5.6505 4.2715 2.3451 2.5068 3.3443 5.2797
H 17 5.0759 3.4760 2.0295 2.5068 3.0011 4.5884
H 18 5.9524 5.4082 2.5068 2.0295 3.3424 6.7524
H 19 5.9524 4.9463 2.5068 2.3451 3.4596 6.0637
H 20 3.9142 2.4990 1.4158 2.2901 2.1764 4.2383
H 21 5.0759 5.4591 2.0295 1.0812 2.4604 7.3319
H 22 5.6505 5.5842 2.3451 1.5967 3.0047 7.1939
H 23 1.4155 3.4977 2.1829 2.6595 1.2648 6.1696
H 24 2.1829 3.4977 1.4155 1.8747 0.4682 6.0407
H 25 3.4978 2.1829 1.4156 2.3814 1.9885 4.1734
H 26 3.4977 1.4156 2.1829 3.1664 2.5913 3.4556
H 27 1.5968 2.0782 2.4059 3.2675 1.9884 4.7884
H 28 1.0813 2.3874 3.1512 3.9516 2.5913 5.0876
H 29 2.3875 1.0812 3.1512 4.1138 2.9967 3.7833
H 30 2.0783 1.5967 2.4059 3.3448 2.1997 4.2907
H 31 5.8462 2.3840 5.0189 5.9400 5.5169 0.6201
H 32 6.7875 3.3365 6.0894 7.0025 6.5880 0.6200
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 1.4142 0.0000
C 9 2.3942 1.0000 0.0000
C 10 2.9093 1.7321 1.0001 0.0000
C 11 2.7320 2.0000 1.7321 1.0000 0.0000
C 12 1.0001 2.3942 3.3461 3.7321 3.3461 0.0000
C 13 1.0000 1.5059 2.4494 3.2348 3.3460 1.7321
C 14 1.7321 3.1197 4.1144 4.6252 4.3198 1.0000
C 15 1.7321 2.5036 3.4252 4.2342 4.3198 2.0000
H 16 3.0047 1.5967 0.6200 1.0813 2.0295 3.9641
H 17 2.4604 1.0812 0.6199 1.5968 2.3451 3.4558
H 18 3.4596 2.3451 1.5968 0.6199 1.0812 4.2258
H 19 3.3424 2.0295 1.0812 0.6200 1.5968 4.2258
H 20 1.3894 0.6200 1.4158 2.2901 2.6200 2.3797
H 21 3.0011 2.5069 2.3452 1.5968 0.6200 3.4558
H 22 3.3443 2.5069 2.0296 1.0813 0.6200 3.9641
H 23 1.5968 2.9527 3.8703 4.1578 3.6516 0.6199
H 24 1.0812 2.2716 3.1348 3.3672 2.8604 0.6200
H 25 1.0813 0.9207 1.8326 2.6506 2.8604 2.0296
H 26 1.5967 1.6768 2.4738 3.3736 3.6516 2.3451
H 27 1.4156 2.7017 3.7011 4.3112 4.1323 1.0812
H 28 2.1829 3.4983 4.4979 5.0908 4.8589 1.5967
H 29 2.1829 3.1019 4.0382 4.8271 4.8589 2.1943
H 30 1.4156 2.5055 3.4879 4.1911 4.1323 1.4332
H 31 4.5206 4.2382 4.5642 5.5612 6.1768 5.1656
H 32 5.5906 5.2910 5.5555 6.5437 7.2045 6.2109
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 2.0000 0.0000
C 15 1.0001 1.7320 0.0000
H 16 2.9786 4.7163 3.9245 0.0000
H 17 2.2584 4.1082 3.1679 0.7971 0.0000
H 18 3.8426 5.1520 4.8427 1.5278 2.1652 0.0000
H 19 3.5178 5.0740 4.5015 0.7846 1.5278 0.7971
H 20 1.0604 2.9307 2.0127 1.9203 1.2046 2.9097
H 21 3.7363 4.4531 4.6743 2.6463 2.9532 1.5278
H 22 3.9167 4.9396 4.9017 2.1562 2.6463 0.7847
H 23 2.3451 1.0812 2.5068 4.4903 4.0273 4.6061
H 24 2.0295 1.5968 2.5068 3.7525 3.3524 3.8092
H 25 0.6200 2.5069 1.5968 2.3590 1.6498 3.2653
H 26 0.6200 2.5068 1.0813 2.9151 2.1341 3.9932
H 27 1.4331 0.6201 1.1265 4.2833 3.6267 4.8720
H 28 2.1943 0.6200 1.6278 5.0802 4.4175 5.6413
H 29 1.5968 1.6279 0.6199 4.5434 3.7878 5.4304
H 30 1.0813 1.1266 0.6200 4.0410 3.3369 4.7776
H 31 3.5265 4.9931 3.2686 4.6602 3.9689 6.1326
H 32 4.5942 5.9791 4.2755 5.5941 4.9470 7.0963
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.4959 0.0000
H 21 2.1653 3.1205 0.0000
H 22 1.5279 3.1205 0.7971 0.0000
H 23 4.6876 2.9852 3.6625 4.2562 0.0000
H 24 3.9073 2.4182 2.9040 3.4689 0.7971 0.0000
H 25 2.9055 0.4455 3.3085 3.4014 2.6464 2.1562
H 26 3.5533 1.0836 4.1055 4.1808 2.9532 2.6462
H 27 4.7098 2.4275 4.3487 4.7489 1.4515 1.6888
H 28 5.5018 3.2152 5.0272 5.4785 1.6888 2.2064
H 29 5.1117 2.6288 5.1766 5.4527 2.5913 2.7727
H 30 4.5349 2.1341 4.4167 4.7373 1.9015 1.9884
H 31 5.4441 3.6508 6.7293 6.5787 5.7316 5.5482
H 32 6.3776 4.7125 7.7684 7.5820 6.7649 6.6102
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.7970 0.0000
H 27 1.9884 1.9014 0.0000
H 28 2.7728 2.5912 0.7971 0.0000
H 29 2.2064 1.6888 1.1417 1.3079 0.0000
H 30 1.6889 1.4515 0.5108 1.1417 0.7971 0.0000
H 31 3.6120 2.9256 4.3949 4.7712 3.4649 3.8876
H 32 4.6849 3.9973 5.3957 5.7064 4.4013 4.8951
H 31 H 32
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H 31 0.0000
H 32 1.0739 0.0000
ATOMIC CHARGES
Cl 1 -0.1240890668
Cl 2 -0.1240890668
P 3 0.3457901207
O 4 -0.3052844718
O 5 -0.2542443315
O 6 -0.4104664878
N 7 -0.2167268640
N 8 -0.2324563719
C 9 0.0074303372
C 10 -0.0158830424
C 11 0.0583828189
C 12 0.0218772270
C 13 0.0218772270
C 14 0.0358448629
C 15 0.0358448629
H 16 0.0429797868
H 17 0.0429797868
H 18 0.0299858227
H 19 0.0299858227
H 20 0.1325923719
H 21 0.0565270381
H 22 0.0565270381
H 23 0.0443180312
H 24 0.0443180312
H 25 0.0443180312
H 26 0.0443180312
H 27 0.0442189916
H 28 0.0442189916
H 29 0.0442189916
H 30 0.0442189916
H 31 0.2052332439
H 32 0.2052332439
BOND ANGLES
5 3 4 O2 P O3 90.000
3 4 11 P O3 C3 120.001
7 3 4 N3 P O3 150.001
3 4 11 P O3 C3 120.001
8 3 4 N3 P O3 120.001
3 4 11 P O3 C3 120.001
4 3 5 O3 P O2 90.000
7 3 5 N3 P O2 60.001
8 3 5 N3 P O2 149.999
4 3 7 O3 P N3 150.001
3 7 12 P N3 C3 120.001
3 7 13 P N3 C3 120.001
5 3 7 O2 P N3 60.001
3 7 12 P N3 C3 120.001
3 7 13 P N3 C3 120.001
8 3 7 N3 P N3 89.997
3 7 12 P N3 C3 120.001
3 7 13 P N3 C3 120.001
4 3 8 O3 P N3 120.001
3 8 9 P N3 C3 119.998
3 8 20 P N3 HC 120.000
5 3 8 O2 P N3 149.999
3 8 9 P N3 C3 119.998
3 8 20 P N3 HC 120.000
7 3 8 N3 P N3 89.997
3 8 9 P N3 C3 119.998
3 8 20 P N3 HC 120.000
32 6 31 HO O3 HO 120.001
31 6 32 HO O3 HO 120.001
13 7 12 C3 N3 C3 119.998
7 12 14 N3 C3 C3 120.001
7 12 23 N3 C3 HC 159.999
7 12 24 N3 C3 HC 79.990
12 7 13 C3 N3 C3 119.998
7 13 15 N3 C3 C3 119.998
7 13 25 N3 C3 HC 80.006
7 13 26 N3 C3 HC 160.004
20 8 9 HC N3 C3 120.002
8 9 10 N3 C3 C3 119.998
8 9 16 N3 C3 HC 160.004
8 9 17 N3 C3 HC 79.995
9 8 20 C3 N3 HC 120.002
16 9 10 HC C3 C3 79.998
9 10 11 C3 C3 C3 120.001
9 10 18 C3 C3 HC 159.999
9 10 19 C3 C3 HC 79.990
17 9 10 HC C3 C3 160.007
9 10 11 C3 C3 C3 120.001
9 10 18 C3 C3 HC 159.999
9 10 19 C3 C3 HC 79.990
10 9 16 C3 C3 HC 79.998
17 9 16 HC C3 HC 80.009
10 9 17 C3 C3 HC 160.007
16 9 17 HC C3 HC 80.009
18 10 11 HC C3 C3 80.000
10 11 21 C3 C3 HC 160.002
10 11 22 C3 C3 HC 80.004
19 10 11 HC C3 C3 160.009
10 11 21 C3 C3 HC 160.002
10 11 22 C3 C3 HC 80.004
11 10 18 C3 C3 HC 80.000
19 10 18 HC C3 HC 80.009
11 10 19 C3 C3 HC 160.009
18 10 19 HC C3 HC 80.009
22 11 21 HC C3 HC 79.999
21 11 22 HC C3 HC 79.999
23 12 14 HC C3 C3 80.000
12 14 27 C3 C3 HC 79.999
12 14 28 C3 C3 HC 159.996
24 12 14 HC C3 C3 160.009
12 14 27 C3 C3 HC 79.999
12 14 28 C3 C3 HC 159.996
14 12 23 C3 C3 HC 80.000
24 12 23 HC C3 HC 80.009
14 12 24 C3 C3 HC 160.009
23 12 24 HC C3 HC 80.009
25 13 15 HC C3 C3 159.996
13 15 29 C3 C3 HC 160.007
13 15 30 C3 C3 HC 79.998
26 13 15 HC C3 C3 79.998
13 15 29 C3 C3 HC 160.007
13 15 30 C3 C3 HC 79.998
15 13 25 C3 C3 HC 159.996
26 13 25 HC C3 HC 79.998
15 13 26 C3 C3 HC 79.998
25 13 26 HC C3 HC 79.998
28 14 27 HC C3 HC 79.997
27 14 28 HC C3 HC 79.997
30 15 29 HC C3 HC 80.009
29 15 30 HC C3 HC 80.009
TORSION ANGLES
5 3 4 11 179.974
7 3 4 11 179.974
8 3 4 11 0.026
4 3 7 12 0.026
4 3 7 13 179.974
5 3 7 12 0.026
5 3 7 13 179.974
8 3 7 12 179.974
8 3 7 13 0.026
4 3 8 9 0.026
4 3 8 20 179.974
5 3 8 9 179.974
5 3 8 20 0.026
7 3 8 9 179.974
7 3 8 20 0.026
3 4 11 10 0.026
3 4 11 21 179.974
3 4 11 22 179.974
3 7 12 14 179.974
3 7 12 23 0.026
3 7 12 24 0.026
13 7 12 14 0.026
13 7 12 23 179.974
13 7 12 24 179.974
3 7 13 15 179.974
3 7 13 25 0.026
3 7 13 26 0.026
12 7 13 15 0.026
12 7 13 25 179.974
12 7 13 26 179.974
3 8 9 10 0.026
3 8 9 16 179.974
3 8 9 17 179.974
20 8 9 10 179.974
20 8 9 16 0.026
20 8 9 17 0.026
8 9 10 11 0.026
8 9 10 18 179.974
8 9 10 19 179.974
16 9 10 11 179.974
16 9 10 18 0.026
16 9 10 19 0.026
17 9 10 11 179.974
17 9 10 18 0.026
17 9 10 19 0.026
9 10 11 4 0.026
9 10 11 21 179.974
9 10 11 22 179.974
18 10 11 4 179.974
18 10 11 21 0.026
18 10 11 22 0.026
19 10 11 4 179.974
19 10 11 21 0.026
19 10 11 22 0.026
7 12 14 1 179.974
7 12 14 27 0.026
7 12 14 28 0.026
23 12 14 1 0.026
23 12 14 27 179.974
23 12 14 28 179.974
24 12 14 1 0.026
24 12 14 27 179.974
24 12 14 28 179.974
7 13 15 2 179.974
7 13 15 29 0.026
7 13 15 30 0.026
25 13 15 2 0.026
25 13 15 29 179.974
25 13 15 30 179.974
26 13 15 2 0.026
26 13 15 29 179.974
26 13 15 30 179.974
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