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1,8-Diamino-3,6-dioxaoctane |
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ID: API-42856 CAS:929-59-9 Supplier:APIchem SMILES:O(CCOCCN)CCN ChemMol.com FORMULA: C6H16N2O2
MASS: 148.2034
EXACT MASS: 148.1211778
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
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O 1 0.0000
O 2 2.6458 0.0000
N 3 2.6458 5.1962 0.0000
N 4 5.1962 2.6458 7.8103 0.0000
C 5 1.0000 1.7321 3.4641 4.3590 0.0000
C 6 1.7321 1.0000 4.3590 3.4641 1.0001 0.0000
C 7 1.0000 3.4641 1.7321 6.0828 1.7320 2.6458
C 8 3.4641 1.0000 6.0828 1.7321 2.6458 1.7320
C 9 1.7320 4.3589 1.0001 6.9282 2.6457 3.4641
C 10 4.3589 1.7320 6.9282 1.0001 3.4641 2.6457
H 11 1.0812 2.1829 3.1022 4.8282 0.6199 1.5968
H 12 1.5968 1.4155 3.8918 4.0507 0.6200 1.0812
H 13 2.1829 1.0812 4.8282 3.1022 1.5968 0.6199
H 14 1.4155 1.5968 4.0507 3.8918 1.0812 0.6200
H 15 1.5967 3.8917 1.4156 6.5338 2.1828 3.1512
H 16 1.0812 3.1022 2.1829 5.7470 1.4155 2.4060
H 17 3.8917 1.5967 6.5338 1.4156 3.1512 2.1828
H 18 3.1022 1.0812 5.7470 2.1829 2.4060 1.4155
H 19 1.4155 4.0507 1.5968 6.5469 2.4059 3.1022
H 20 2.1829 4.8282 1.0812 7.3422 3.1512 3.8918
H 21 4.0507 1.4155 6.5469 1.5968 3.1022 2.4059
H 22 4.8282 2.1829 7.3422 1.0812 3.8918 3.1512
H 23 5.7415 3.1408 8.3334 0.6200 4.8708 4.0130
H 24 5.2331 2.8292 7.8744 0.6200 4.4727 3.5191
H 25 3.1408 5.7415 0.6200 8.3334 4.0130 4.8708
H 26 2.8292 5.2331 0.6200 7.8744 3.5191 4.4727
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 4.3589 0.0000
C 9 1.0000 5.1961 0.0000
C 10 5.1961 1.0000 6.0827 0.0000
H 11 1.4155 3.1512 2.4059 3.8917 0.0000
H 12 2.1829 2.4059 3.1512 3.1021 0.7971 0.0000
H 13 3.1512 1.4155 3.8917 2.4059 2.2063 1.6887
H 14 2.4059 2.1829 3.1021 3.1512 1.6887 1.4514
H 15 0.6199 4.8281 1.0812 5.6147 1.7320 2.5291
H 16 0.6199 4.0507 1.5967 4.8210 0.9350 1.7321
H 17 4.8281 0.6199 5.6147 1.0812 3.6917 2.9752
H 18 4.0507 0.6199 4.8210 1.5967 2.9752 2.3120
H 19 1.0812 4.8210 0.6199 5.7469 2.3120 2.9752
H 20 1.5968 5.6148 0.6200 6.5338 2.9752 3.6918
H 21 4.8210 1.0812 5.7469 0.6199 3.4641 2.6670
H 22 5.6148 1.5968 6.5338 0.6200 4.2612 3.4641
H 23 6.6018 2.2901 7.4715 1.4158 5.3074 4.5177
H 24 6.1648 1.8397 6.9559 1.4158 4.9904 4.2428
H 25 2.2901 6.6018 1.4158 7.4715 3.6870 4.4691
H 26 1.8397 6.1648 1.4158 6.9559 3.0690 3.8654
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 3.6917 2.9752 0.0000
H 16 2.9752 2.3120 0.7970 0.0000
H 17 1.7320 2.5291 5.3281 4.5664 0.0000
H 18 0.9350 1.7321 4.5664 3.8190 0.7970 0.0000
H 19 3.4641 2.6670 1.4514 1.6887 5.1961 4.3991
H 20 4.2612 3.4641 1.6888 2.2063 5.9932 5.1962
H 21 2.3120 2.9752 5.1961 4.3991 1.4514 1.6887
H 22 2.9752 3.6918 5.9932 5.1962 1.6888 2.2063
H 23 3.6870 4.4691 7.0291 6.2361 2.0285 2.7806
H 24 3.0690 3.8654 6.6546 5.8840 1.3415 2.1355
H 25 5.3074 4.5177 2.0285 2.7806 7.0291 6.2361
H 26 4.9904 4.2428 1.3415 2.1355 6.6546 5.8840
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 5.4611 6.2332 0.0000
H 22 6.2332 7.0108 0.7971 0.0000
H 23 7.1101 7.9028 1.9203 1.2045 0.0000
H 24 6.5313 7.3282 2.0354 1.6620 1.0739 0.0000
H 25 1.9203 1.2045 7.1101 7.9028 8.8689 8.3705
H 26 2.0354 1.6620 6.5313 7.3282 8.3705 7.9862
H 25 H 26
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H 25 0.0000
H 26 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.3762568935
O 2 -0.3762568935
N 3 -0.3278809128
N 4 -0.3278809128
C 5 0.0710557676
C 6 0.0710557676
C 7 0.0600258687
C 8 0.0600258687
C 9 0.0166376285
C 10 0.0166376285
H 11 0.0582595989
H 12 0.0582595989
H 13 0.0582595989
H 14 0.0582595989
H 15 0.0572290944
H 16 0.0572290944
H 17 0.0572290944
H 18 0.0572290944
H 19 0.0444311292
H 20 0.0444311292
H 21 0.0444311292
H 22 0.0444311292
H 23 0.1182894483
H 24 0.1182894483
H 25 0.1182894483
H 26 0.1182894483
BOND ANGLES
7 1 5 C3 O3 C3 119.999
1 5 6 O3 C3 C3 120.001
1 5 11 O3 C3 HC 80.000
1 5 12 O3 C3 HC 160.009
5 1 7 C3 O3 C3 119.999
1 7 9 O3 C3 C3 119.999
1 7 15 O3 C3 HC 160.002
1 7 16 O3 C3 HC 80.000
8 2 6 C3 O3 C3 119.999
2 6 13 O3 C3 HC 80.000
2 6 14 O3 C3 HC 160.009
6 2 8 C3 O3 C3 119.999
2 8 10 O3 C3 C3 119.999
2 8 17 O3 C3 HC 160.002
2 8 18 O3 C3 HC 80.000
25 3 9 HC N3 C3 120.000
3 9 19 N3 C3 HC 159.999
3 9 20 N3 C3 HC 79.990
26 3 9 HC N3 C3 119.998
3 9 19 N3 C3 HC 159.999
3 9 20 N3 C3 HC 79.990
9 3 25 C3 N3 HC 120.000
26 3 25 HC N3 HC 120.002
9 3 26 C3 N3 HC 119.998
25 3 26 HC N3 HC 120.002
23 4 10 HC N3 C3 120.000
4 10 21 N3 C3 HC 159.999
4 10 22 N3 C3 HC 79.990
24 4 10 HC N3 C3 119.998
4 10 21 N3 C3 HC 159.999
4 10 22 N3 C3 HC 79.990
10 4 23 C3 N3 HC 120.000
24 4 23 HC N3 HC 120.002
10 4 24 C3 N3 HC 119.998
23 4 24 HC N3 HC 120.002
11 5 6 HC C3 C3 159.999
5 6 13 C3 C3 HC 159.999
5 6 14 C3 C3 HC 79.990
12 5 6 HC C3 C3 79.990
5 6 13 C3 C3 HC 159.999
5 6 14 C3 C3 HC 79.990
6 5 11 C3 C3 HC 159.999
12 5 11 HC C3 HC 80.009
6 5 12 C3 C3 HC 79.990
11 5 12 HC C3 HC 80.009
14 6 13 HC C3 HC 80.009
13 6 14 HC C3 HC 80.009
15 7 9 HC C3 C3 80.000
7 9 19 C3 C3 HC 80.000
7 9 20 C3 C3 HC 160.009
16 7 9 HC C3 C3 160.002
7 9 19 C3 C3 HC 80.000
7 9 20 C3 C3 HC 160.009
9 7 15 C3 C3 HC 80.000
16 7 15 HC C3 HC 80.002
9 7 16 C3 C3 HC 160.002
15 7 16 HC C3 HC 80.002
17 8 10 HC C3 C3 80.000
8 10 21 C3 C3 HC 80.000
8 10 22 C3 C3 HC 160.009
18 8 10 HC C3 C3 160.002
8 10 21 C3 C3 HC 80.000
8 10 22 C3 C3 HC 160.009
10 8 17 C3 C3 HC 80.000
18 8 17 HC C3 HC 80.002
10 8 18 C3 C3 HC 160.002
17 8 18 HC C3 HC 80.002
20 9 19 HC C3 HC 80.009
19 9 20 HC C3 HC 80.009
22 10 21 HC C3 HC 80.009
21 10 22 HC C3 HC 80.009
TORSION ANGLES
7 1 5 6 179.974
7 1 5 11 0.026
7 1 5 12 0.026
5 1 7 9 179.974
5 1 7 15 0.026
5 1 7 16 0.026
8 2 6 5 179.974
8 2 6 13 0.026
8 2 6 14 0.026
6 2 8 10 179.974
6 2 8 17 0.026
6 2 8 18 0.026
25 3 9 7 179.974
25 3 9 19 0.026
25 3 9 20 0.026
26 3 9 7 0.026
26 3 9 19 179.974
26 3 9 20 179.974
23 4 10 8 179.974
23 4 10 21 0.026
23 4 10 22 0.026
24 4 10 8 0.026
24 4 10 21 179.974
24 4 10 22 179.974
1 5 6 2 179.974
1 5 6 13 0.026
1 5 6 14 0.026
11 5 6 2 0.026
11 5 6 13 179.974
11 5 6 14 179.974
12 5 6 2 0.026
12 5 6 13 179.974
12 5 6 14 179.974
1 7 9 3 179.974
1 7 9 19 0.026
1 7 9 20 0.026
15 7 9 3 0.026
15 7 9 19 179.974
15 7 9 20 179.974
16 7 9 3 0.026
16 7 9 19 179.974
16 7 9 20 179.974
2 8 10 4 179.974
2 8 10 21 0.026
2 8 10 22 0.026
17 8 10 4 0.026
17 8 10 21 179.974
17 8 10 22 179.974
18 8 10 4 0.026
18 8 10 21 179.974
18 8 10 22 179.974
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