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1,11-Diamino-3,6,9-trioxaundecane |
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ID: API-42857 CAS:929-75-9 Supplier:APIchem SMILES:O(CCOCCN)CCOCCN ChemMol.com FORMULA: C8H20N2O3
MASS: 192.2560
EXACT MASS: 192.1473925
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 C 6
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O 1 0.0000
O 2 2.6458 0.0000
O 3 2.6458 5.1962 0.0000
N 4 5.1962 2.6458 7.8103 0.0000
N 5 5.1961 7.8102 2.6457 10.3923 0.0000
C 6 1.0000 1.7321 3.4641 4.3590 6.0827 0.0000
C 7 1.0000 3.4641 1.7321 6.0828 4.3589 1.7320
C 8 1.7321 1.0000 4.3590 3.4641 6.9282 1.0001
C 9 1.7320 4.3589 1.0001 6.9282 3.4641 2.6457
C 10 3.4641 1.0000 6.0828 1.7321 8.6602 2.6458
C 11 3.4641 6.0828 1.0000 8.6603 1.7320 4.3589
C 12 4.3589 1.7320 6.9282 1.0001 9.5393 3.4641
C 13 4.3589 6.9282 1.7320 9.5394 1.0000 5.1961
H 14 1.0813 2.1829 3.1022 4.8282 5.7469 0.6200
H 15 1.5968 1.4156 3.8918 4.0507 6.5339 0.6201
H 16 1.5967 3.8917 1.4157 6.5339 4.0507 2.1828
H 17 1.0813 3.1022 2.1829 5.7470 4.8281 1.4156
H 18 1.4155 4.0507 1.5968 6.5469 3.8917 2.4059
H 19 2.1829 4.8282 1.0812 7.3422 3.1021 3.1512
H 20 2.1829 1.0812 4.8282 3.1022 7.3421 1.5968
H 21 1.4155 1.5968 4.0507 3.8918 6.5468 1.0812
H 22 3.8917 1.5967 6.5338 1.4156 9.0711 3.1512
H 23 3.1022 1.0812 5.7470 2.1829 8.2753 2.4060
H 24 3.1022 5.7470 1.0812 8.2754 2.1828 4.0507
H 25 3.8917 6.5338 1.5967 9.0712 1.4155 4.8281
H 26 4.0507 1.4156 6.5470 1.5968 9.1796 3.1022
H 27 4.8282 2.1829 7.3422 1.0813 9.9726 3.8918
H 28 4.8281 7.3421 2.1828 9.9726 1.0813 5.6147
H 29 4.0507 6.5470 1.4156 9.1797 1.5967 4.8211
H 30 5.7415 8.3334 3.1408 10.9337 0.6201 6.6018
H 31 5.2330 7.8743 2.8291 10.4108 0.6200 6.1647
H 32 5.7415 3.1408 8.3334 0.6200 10.9336 4.8708
H 33 5.2331 2.8292 7.8744 0.6200 10.4108 4.4727
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6458 0.0000
C 9 1.0000 3.4641 0.0000
C 10 4.3589 1.7320 5.1961 0.0000
C 11 2.6458 5.1962 1.7321 6.9282 0.0000
C 12 5.1961 2.6457 6.0827 1.0000 7.8102 0.0000
C 13 3.4641 6.0828 2.6458 7.8102 1.0000 8.6602
H 14 1.4156 1.5968 2.4059 3.1512 4.0507 3.8917
H 15 2.1829 1.0813 3.1512 2.4059 4.8282 3.1021
H 16 0.6200 3.1512 1.0813 4.8281 2.4060 5.6147
H 17 0.6200 2.4060 1.5967 4.0507 3.1512 4.8211
H 18 1.0812 3.1022 0.6199 4.8210 2.1829 5.7469
H 19 1.5968 3.8918 0.6200 5.6148 1.4155 6.5338
H 20 3.1512 0.6199 3.8917 1.4155 5.6148 2.4059
H 21 2.4059 0.6200 3.1021 2.1829 4.8210 3.1512
H 22 4.8281 2.1828 5.6147 0.6199 7.3421 1.0812
H 23 4.0507 1.4155 4.8210 0.6199 6.5469 1.5967
H 24 2.4060 4.8211 1.4156 6.5469 0.6199 7.4597
H 25 3.1512 5.6148 2.1829 7.3421 0.6199 8.2505
H 26 4.8211 2.4059 5.7469 1.0813 7.4597 0.6200
H 27 5.6148 3.1512 6.5339 1.5968 8.2506 0.6201
H 28 3.8917 6.5339 3.1512 8.2505 1.5967 9.0711
H 29 3.1022 5.7470 2.4060 7.4597 1.0813 8.2753
H 30 4.8708 7.4716 4.0131 9.2024 2.2901 10.0650
H 31 4.4726 6.9559 3.5191 8.6824 1.8396 9.5918
H 32 6.6018 4.0130 7.4715 2.2901 9.2024 1.4158
H 33 6.1648 3.5191 6.9559 1.8397 8.6825 1.4158
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 4.8211 0.0000
H 15 5.6148 0.7971 0.0000
H 16 3.1022 1.7320 2.5291 0.0000
H 17 3.8917 0.9350 1.7321 0.7970 0.0000
H 18 3.1512 2.3121 2.9753 1.4515 1.6888 0.0000
H 19 2.4059 2.9753 3.6918 1.6889 2.2064 0.7971
H 20 6.5338 2.2064 1.6888 3.6917 2.9753 3.4641
H 21 5.7469 1.6888 1.4515 2.9752 2.3121 2.6670
H 22 8.2505 3.6917 2.9752 5.3282 4.5664 5.1961
H 23 7.4597 2.9753 2.3121 4.5664 3.8190 4.3991
H 24 1.5967 3.8190 4.5665 2.3122 2.9753 1.7321
H 25 1.0812 4.5664 5.3283 2.9753 3.6917 2.5291
H 26 8.2753 3.4641 2.6670 5.1961 4.3991 5.4611
H 27 9.0712 4.2612 3.4641 5.9932 5.1962 6.2332
H 28 0.6200 5.1961 5.9932 3.4641 4.2611 3.6917
H 29 0.6200 4.3991 5.1962 2.6671 3.4641 2.9753
H 30 1.4158 6.2362 7.0292 4.5178 5.3074 4.4691
H 31 1.4158 5.8839 6.6547 4.2428 4.9904 3.8653
H 32 10.0650 5.3074 4.5177 7.0291 6.2362 7.1101
H 33 9.5919 4.9905 4.2428 6.6547 5.8840 6.5313
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 4.2612 0.0000
H 21 3.4641 0.7971 0.0000
H 22 5.9932 1.7320 2.5291 0.0000
H 23 5.1962 0.9350 1.7321 0.7970 0.0000
H 24 0.9350 5.1962 4.3991 6.9282 6.1312 0.0000
H 25 1.7320 5.9932 5.1961 7.7252 6.9282 0.7970
H 26 6.2332 2.3121 2.9753 1.4515 1.6888 7.1458
H 27 7.0109 2.9753 3.6918 1.6889 2.2064 7.9280
H 28 2.9752 7.0108 6.2331 8.7127 7.9279 2.2063
H 29 2.3121 6.2332 5.4611 7.9279 7.1458 1.6888
H 30 3.6870 7.9028 7.1101 9.6277 8.8336 2.7806
H 31 3.0689 7.3281 6.5312 9.0599 8.2630 2.1354
H 32 7.9028 3.6870 4.4691 2.0285 2.7806 8.8336
H 33 7.3282 3.0690 3.8654 1.3415 2.1355 8.2631
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 7.9279 0.0000
H 27 8.7128 0.7971 0.0000
H 28 1.6888 8.6602 9.4573 0.0000
H 29 1.4515 7.8632 8.6603 0.7970 0.0000
H 30 2.0285 9.6876 10.4829 1.2047 1.9203 0.0000
H 31 1.3414 9.2660 10.0521 1.6621 2.0354 1.0739
H 32 9.6277 1.9203 1.2046 10.4828 9.6876 11.4662
H 33 9.0600 2.0355 1.6621 10.0521 9.2661 10.9688
H 31 H 32 H 33
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H 31 0.0000
H 32 10.9687 0.0000
H 33 10.3923 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.3752411984
O 2 -0.3762568909
O 3 -0.3762568909
N 4 -0.3278809128
N 5 -0.3278809128
C 6 0.0710996525
C 7 0.0710996525
C 8 0.0710563622
C 9 0.0710563622
C 10 0.0600258687
C 11 0.0600258687
C 12 0.0166376285
C 13 0.0166376285
H 14 0.0582601724
H 15 0.0582601724
H 16 0.0582601724
H 17 0.0582601724
H 18 0.0582596013
H 19 0.0582596013
H 20 0.0582596013
H 21 0.0582596013
H 22 0.0572290944
H 23 0.0572290944
H 24 0.0572290944
H 25 0.0572290944
H 26 0.0444311292
H 27 0.0444311292
H 28 0.0444311292
H 29 0.0444311292
H 30 0.1182894483
H 31 0.1182894483
H 32 0.1182894483
H 33 0.1182894483
BOND ANGLES
7 1 6 C3 O3 C3 119.999
1 6 8 O3 C3 C3 120.001
1 6 14 O3 C3 HC 80.006
1 6 15 O3 C3 HC 160.003
6 1 7 C3 O3 C3 119.999
1 7 9 O3 C3 C3 119.999
1 7 16 O3 C3 HC 159.996
1 7 17 O3 C3 HC 80.006
10 2 8 C3 O3 C3 119.999
2 8 20 O3 C3 HC 80.000
2 8 21 O3 C3 HC 160.009
8 2 10 C3 O3 C3 119.999
2 10 12 O3 C3 C3 119.999
2 10 22 O3 C3 HC 160.002
2 10 23 O3 C3 HC 80.000
11 3 9 C3 O3 C3 120.001
3 9 18 O3 C3 HC 159.999
3 9 19 O3 C3 HC 79.990
9 3 11 C3 O3 C3 120.001
3 11 13 O3 C3 C3 119.999
3 11 24 O3 C3 HC 80.000
3 11 25 O3 C3 HC 160.002
32 4 12 HC N3 C3 120.000
4 12 26 N3 C3 HC 159.993
4 12 27 N3 C3 HC 79.996
33 4 12 HC N3 C3 119.998
4 12 26 N3 C3 HC 159.993
4 12 27 N3 C3 HC 79.996
12 4 32 C3 N3 HC 120.000
33 4 32 HC N3 HC 120.002
12 4 33 C3 N3 HC 119.998
32 4 33 HC N3 HC 120.002
30 5 13 HC N3 C3 120.002
5 13 28 N3 C3 HC 80.006
5 13 29 N3 C3 HC 159.996
31 5 13 HC N3 C3 120.001
5 13 28 N3 C3 HC 80.006
5 13 29 N3 C3 HC 159.996
13 5 30 C3 N3 HC 120.002
31 5 30 HC N3 HC 119.997
13 5 31 C3 N3 HC 120.001
30 5 31 HC N3 HC 119.997
14 6 8 HC C3 C3 159.993
6 8 20 C3 C3 HC 159.999
6 8 21 C3 C3 HC 79.990
15 6 8 HC C3 C3 79.996
6 8 20 C3 C3 HC 159.999
6 8 21 C3 C3 HC 79.990
8 6 14 C3 C3 HC 159.993
15 6 14 HC C3 HC 79.997
8 6 15 C3 C3 HC 79.996
14 6 15 HC C3 HC 79.997
16 7 9 HC C3 C3 80.006
7 9 18 C3 C3 HC 80.000
7 9 19 C3 C3 HC 160.009
17 7 9 HC C3 C3 159.996
7 9 18 C3 C3 HC 80.000
7 9 19 C3 C3 HC 160.009
9 7 16 C3 C3 HC 80.006
17 7 16 HC C3 HC 79.990
9 7 17 C3 C3 HC 159.996
16 7 17 HC C3 HC 79.990
21 8 20 HC C3 HC 80.009
20 8 21 HC C3 HC 80.009
19 9 18 HC C3 HC 80.009
18 9 19 HC C3 HC 80.009
22 10 12 HC C3 C3 80.000
10 12 26 C3 C3 HC 80.006
10 12 27 C3 C3 HC 160.003
23 10 12 HC C3 C3 160.002
10 12 26 C3 C3 HC 80.006
10 12 27 C3 C3 HC 160.003
12 10 22 C3 C3 HC 80.000
23 10 22 HC C3 HC 80.002
12 10 23 C3 C3 HC 160.002
22 10 23 HC C3 HC 80.002
24 11 13 HC C3 C3 160.002
11 13 28 C3 C3 HC 159.996
11 13 29 C3 C3 HC 80.006
25 11 13 HC C3 C3 80.000
11 13 28 C3 C3 HC 159.996
11 13 29 C3 C3 HC 80.006
13 11 24 C3 C3 HC 160.002
25 11 24 HC C3 HC 80.002
13 11 25 C3 C3 HC 80.000
24 11 25 HC C3 HC 80.002
27 12 26 HC C3 HC 79.997
26 12 27 HC C3 HC 79.997
29 13 28 HC C3 HC 79.990
28 13 29 HC C3 HC 79.990
TORSION ANGLES
7 1 6 8 179.974
7 1 6 14 0.026
7 1 6 15 0.026
6 1 7 9 179.974
6 1 7 16 0.026
6 1 7 17 0.026
10 2 8 6 179.974
10 2 8 20 0.026
10 2 8 21 0.026
8 2 10 12 179.974
8 2 10 22 0.026
8 2 10 23 0.026
11 3 9 7 179.974
11 3 9 18 0.026
11 3 9 19 0.026
9 3 11 13 179.974
9 3 11 24 0.026
9 3 11 25 0.026
32 4 12 10 179.974
32 4 12 26 0.026
32 4 12 27 0.026
33 4 12 10 0.026
33 4 12 26 179.974
33 4 12 27 179.974
30 5 13 11 179.974
30 5 13 28 0.026
30 5 13 29 0.026
31 5 13 11 0.026
31 5 13 28 179.974
31 5 13 29 179.974
1 6 8 2 179.974
1 6 8 20 0.026
1 6 8 21 0.026
14 6 8 2 0.026
14 6 8 20 179.974
14 6 8 21 179.974
15 6 8 2 0.026
15 6 8 20 179.974
15 6 8 21 179.974
1 7 9 3 179.974
1 7 9 18 0.026
1 7 9 19 0.026
16 7 9 3 0.026
16 7 9 18 179.974
16 7 9 19 179.974
17 7 9 3 0.026
17 7 9 18 179.974
17 7 9 19 179.974
2 10 12 4 179.974
2 10 12 26 0.026
2 10 12 27 0.026
22 10 12 4 0.026
22 10 12 26 179.974
22 10 12 27 179.974
23 10 12 4 0.026
23 10 12 26 179.974
23 10 12 27 179.974
3 11 13 5 179.974
3 11 13 28 0.026
3 11 13 29 0.026
24 11 13 5 0.026
24 11 13 28 179.974
24 11 13 29 179.974
25 11 13 5 0.026
25 11 13 28 179.974
25 11 13 29 179.974
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