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Agmatine sulfate |
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ID: API-45825 CAS:2482-00-0 Supplier:APIchem SMILES:N(=C(\N)N)/CCCCN ChemMol.com FORMULA: C5H14N4
MASS: 130.1915
EXACT MASS: 130.1218465
INTERATOMIC DISTANCES
N 1 N 2 N 3 N 4 C 5 C 6
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N 1 0.0000
N 2 4.3589 0.0000
N 3 1.7320 6.0828 0.0000
N 4 1.7320 5.2915 1.7320 0.0000
C 5 1.7320 2.6458 3.4641 3.0000 0.0000
C 6 2.6457 1.7321 4.3589 3.6055 1.0000 0.0000
C 7 1.0000 3.4641 2.6457 2.0000 1.0000 1.7320
C 8 3.4641 1.0001 5.1961 4.5826 1.7320 1.0000
C 9 1.0000 5.1962 1.0000 1.0000 2.6457 3.4641
H 10 2.1829 2.4059 3.8917 3.5889 0.6200 1.0812
H 11 1.4155 3.1513 3.1021 2.9561 0.6200 1.5968
H 12 2.4059 2.1829 4.0507 3.1102 1.0813 0.6200
H 13 3.1512 1.4155 4.8281 3.8982 1.5968 0.6200
H 14 1.0813 3.8917 2.4059 1.4332 1.5967 2.1828
H 15 1.5968 3.1021 3.1512 2.1944 1.0812 1.4155
H 16 3.8917 1.0813 5.6148 5.1245 2.1829 1.5967
H 17 3.1021 1.5968 4.8210 4.3997 1.4155 1.0812
H 18 4.8708 0.6200 6.6018 5.8809 3.1408 2.2901
H 19 4.4726 0.6200 6.1647 5.2100 2.8292 1.8397
H 20 1.8397 4.8399 2.2901 0.6201 2.7431 3.2069
H 21 2.2901 5.8809 1.8396 0.6200 3.6200 4.2100
H 22 1.8397 6.1648 0.6201 2.2901 3.5192 4.4726
H 23 2.2901 6.6018 0.6200 1.8396 4.0130 4.8707
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 2.6457 0.0000
C 9 1.7320 4.3589 0.0000
H 10 1.5967 1.4155 3.1512 0.0000
H 11 1.0812 2.1829 2.4059 0.7971 0.0000
H 12 1.4156 1.5967 3.1022 1.4515 1.6889 0.0000
H 13 2.1829 1.0812 3.8917 1.6888 2.2064 0.7971
H 14 0.6200 3.1512 1.4156 2.2063 1.6888 1.7320
H 15 0.6200 2.4059 2.1829 1.6888 1.4515 0.9350
H 16 3.1512 0.6200 4.8281 1.7320 2.5292 2.2063
H 17 2.4059 0.6199 4.0506 0.9350 1.7321 1.6888
H 18 4.0131 1.4158 5.7415 2.8161 3.5956 2.7806
H 19 3.5192 1.4158 5.2330 2.7169 3.3947 2.1355
H 20 1.7733 4.2029 1.4158 3.3572 2.8258 2.6630
H 21 2.6200 5.1927 1.4158 4.2079 3.5650 3.6980
H 22 2.8292 5.2330 1.4158 3.8654 3.0690 4.2428
H 23 3.1407 5.7414 1.4158 4.4690 3.6870 4.5177
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.5291 0.0000
H 15 1.7320 0.7971 0.0000
H 16 1.6888 3.6917 2.9752 0.0000
H 17 1.4514 2.9752 2.3120 0.7971 0.0000
H 18 2.0285 4.4690 3.6870 1.2046 1.9203 0.0000
H 19 1.3414 3.8653 3.0690 1.6620 2.0354 1.0739
H 20 3.4289 1.1541 1.7992 4.7740 4.0920 5.4428
H 21 4.4781 2.0484 2.7952 5.7400 5.0188 6.4759
H 22 4.9904 2.7170 3.3947 5.5966 4.7998 6.6487
H 23 5.3074 2.8161 3.5956 6.1816 5.3920 7.1371
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 4.7100 0.0000
H 21 5.7745 1.0739 0.0000
H 22 6.3070 2.8060 2.4522 0.0000
H 23 6.6486 2.4522 1.7320 1.0739 0.0000
ATOMIC CHARGES
N 1 -0.1137925048
N 2 -0.3299772608
N 3 -0.2892547226
N 4 -0.2892547226
C 5 -0.0174983970
C 6 -0.0376738071
C 7 0.1047235653
C 8 -0.0068033659
C 9 0.3764683528
H 10 0.0297209080
H 11 0.0297209080
H 12 0.0278425312
H 13 0.0278425312
H 14 0.0692812357
H 15 0.0692812357
H 16 0.0421807445
H 17 0.0421807445
H 18 0.1182132378
H 19 0.1182132378
H 20 0.2546463871
H 21 0.2546463871
H 22 0.2546463871
H 23 0.2546463871
BOND ANGLES
9 1 7 C+ Ng+ C3 120.001
1 7 14 Ng+ C3 HC 80.004
1 7 15 Ng+ C3 HC 160.002
7 1 9 C3 Ng+ C+ 120.001
18 2 8 HC N3 C3 119.998
2 8 16 N3 C3 HC 79.998
2 8 17 N3 C3 HC 160.007
19 2 8 HC N3 C3 120.000
2 8 16 N3 C3 HC 79.998
2 8 17 N3 C3 HC 160.007
8 2 18 C3 N3 HC 119.998
19 2 18 HC N3 HC 120.002
8 2 19 C3 N3 HC 120.000
18 2 19 HC N3 HC 120.002
22 3 9 HC Ng+ C+ 120.002
23 3 9 HC Ng+ C+ 120.001
9 3 22 C+ Ng+ HC 120.002
23 3 22 HC Ng+ HC 119.997
9 3 23 C+ Ng+ HC 120.001
22 3 23 HC Ng+ HC 119.997
20 4 9 HC Ng+ C+ 120.002
21 4 9 HC Ng+ C+ 120.001
9 4 20 C+ Ng+ HC 120.002
21 4 20 HC Ng+ HC 119.997
9 4 21 C+ Ng+ HC 120.001
20 4 21 HC Ng+ HC 119.997
7 5 6 C3 C3 C3 120.001
5 6 8 C3 C3 C3 120.001
5 6 12 C3 C3 HC 80.004
5 6 13 C3 C3 HC 160.002
10 5 6 HC C3 C3 79.995
5 6 8 C3 C3 C3 120.001
5 6 12 C3 C3 HC 80.004
5 6 13 C3 C3 HC 160.002
11 5 6 HC C3 C3 160.002
5 6 8 C3 C3 C3 120.001
5 6 12 C3 C3 HC 80.004
5 6 13 C3 C3 HC 160.002
6 5 7 C3 C3 C3 120.001
5 7 14 C3 C3 HC 159.996
5 7 15 C3 C3 HC 79.997
10 5 7 HC C3 C3 160.004
5 7 14 C3 C3 HC 159.996
5 7 15 C3 C3 HC 79.997
11 5 7 HC C3 C3 79.997
5 7 14 C3 C3 HC 159.996
5 7 15 C3 C3 HC 79.997
6 5 10 C3 C3 HC 79.995
7 5 10 C3 C3 HC 160.004
11 5 10 HC C3 HC 80.007
6 5 11 C3 C3 HC 160.002
7 5 11 C3 C3 HC 79.997
10 5 11 HC C3 HC 80.007
12 6 8 HC C3 C3 159.996
6 8 16 C3 C3 HC 160.004
6 8 17 C3 C3 HC 79.995
13 6 8 HC C3 C3 79.997
6 8 16 C3 C3 HC 160.004
6 8 17 C3 C3 HC 79.995
8 6 12 C3 C3 HC 159.996
13 6 12 HC C3 HC 79.999
8 6 13 C3 C3 HC 79.997
12 6 13 HC C3 HC 79.999
15 7 14 HC C3 HC 79.999
14 7 15 HC C3 HC 79.999
17 8 16 HC C3 HC 80.009
16 8 17 HC C3 HC 80.009
TORSION ANGLES
9 1 7 5 179.974
9 1 7 14 0.026
9 1 7 15 0.026
7 1 9 3 179.974
7 1 9 4 0.026
18 2 8 6 179.974
18 2 8 16 0.026
18 2 8 17 0.026
19 2 8 6 0.026
19 2 8 16 179.974
19 2 8 17 179.974
22 3 9 1 0.026
22 3 9 4 179.974
23 3 9 1 179.974
23 3 9 4 0.026
20 4 9 1 0.026
20 4 9 3 179.974
21 4 9 1 179.974
21 4 9 3 0.026
7 5 6 8 179.974
7 5 6 12 0.026
7 5 6 13 0.026
10 5 6 8 0.026
10 5 6 12 179.974
10 5 6 13 179.974
11 5 6 8 0.026
11 5 6 12 179.974
11 5 6 13 179.974
6 5 7 1 179.974
6 5 7 14 0.026
6 5 7 15 0.026
10 5 7 1 0.026
10 5 7 14 179.974
10 5 7 15 179.974
11 5 7 1 0.026
11 5 7 14 179.974
11 5 7 15 179.974
5 6 8 2 179.974
5 6 8 16 0.026
5 6 8 17 0.026
12 6 8 2 0.026
12 6 8 16 179.974
12 6 8 17 179.974
13 6 8 2 0.026
13 6 8 16 179.974
13 6 8 17 179.974
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