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DL-Homocystine |
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ID: API-42671 CAS:870-93-9 Supplier:APIchem SMILES:S(SCCC(N)C(=O)O)CCC(N)C(=O)O ChemMol.com FORMULA: C8H16N2O4S2
MASS: 268.3536
EXACT MASS: 268.0551490
INTERATOMIC DISTANCES
S 1 S 2 O 3 O 4 O 5 O 6
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S 1 0.0000
S 2 1.0000 0.0000
O 3 4.3589 5.1962 0.0000
O 4 4.5826 3.6056 8.7178 0.0000
O 5 3.6056 4.5826 1.7320 8.1854 0.0000
O 6 5.1962 4.3589 9.5394 1.7320 8.7178 0.0000
N 7 3.0000 3.6055 2.0000 6.9282 2.6458 7.9373
N 8 3.6055 3.0000 7.9373 2.6458 6.9282 2.0000
C 9 1.7321 2.6458 2.6457 6.2450 2.0000 6.9283
C 10 2.6457 1.7320 6.9282 2.0000 6.2450 2.6458
C 11 3.4641 2.6457 7.8102 1.7321 7.0000 1.7321
C 12 2.6458 3.4641 1.7320 7.0000 1.7320 7.8103
C 13 1.0000 1.7320 3.4641 5.2915 3.0000 6.0828
C 14 1.7320 1.0000 6.0828 3.0000 5.2915 3.4641
C 15 3.4641 4.3589 1.0000 7.9373 1.0000 8.6603
C 16 4.3589 3.4641 8.6603 1.0000 7.9373 1.0000
H 17 1.4156 2.4059 3.1512 5.9981 2.1943 6.5470
H 18 2.1829 3.1512 2.4059 6.7558 1.4332 7.3422
H 19 2.4059 1.4156 6.5470 2.1943 5.9981 3.1512
H 20 3.1512 2.1829 7.3422 1.4332 6.7558 2.4059
H 21 3.2380 4.0131 1.2346 7.4970 1.8396 8.3705
H 22 2.9435 2.2146 7.3024 2.2901 6.4284 2.2901
H 23 1.5967 2.1829 3.1022 5.6193 2.9561 6.5339
H 24 1.0812 1.4155 3.8918 4.8262 3.5889 5.7469
H 25 2.1828 1.5967 6.5338 2.9562 5.6192 3.1022
H 26 1.4155 1.0812 5.7469 3.5889 4.8262 3.8918
H 27 3.6200 4.2100 1.7733 7.4716 2.8292 8.5255
H 28 2.7431 3.2069 2.6200 6.3988 3.1408 7.4796
H 29 3.2069 2.7431 7.4796 3.1408 6.3988 2.6200
H 30 4.2100 3.6200 8.5255 2.8292 7.4716 1.7733
H 31 5.1927 4.2100 9.2900 0.6200 8.7923 1.8396
H 32 4.8708 5.7415 0.6200 9.2900 1.8397 10.0650
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 6.5574 0.0000
C 9 1.7321 5.2915 0.0000
C 10 5.2915 1.7320 4.3589 0.0000
C 11 6.2450 1.0000 5.1962 1.0000 0.0000
C 12 1.0001 6.2450 1.0000 5.1962 6.0828 0.0000
C 13 2.0000 4.5826 1.0001 3.4641 4.3589 1.7321
C 14 4.5826 2.0000 3.4641 1.0000 1.7320 4.3589
C 15 1.7321 7.0000 1.7320 6.0828 6.9282 1.0000
C 16 7.0000 1.7321 6.0828 1.7321 1.0001 6.9283
H 17 2.3451 4.8263 0.6200 4.0507 4.8211 1.5967
H 18 2.0295 5.6193 0.6199 4.8281 5.6148 1.0812
H 19 4.8263 2.3451 4.0507 0.6200 1.5967 4.8211
H 20 5.6193 2.0295 4.8282 0.6200 1.0812 5.6149
H 21 0.8744 6.8428 1.6200 5.7415 6.6486 0.6200
H 22 5.8142 0.8743 4.6695 0.8743 0.6200 5.5843
H 23 1.4332 5.1245 1.0813 3.8917 4.8281 1.4156
H 24 2.1944 4.3997 1.5969 3.1021 4.0506 2.1830
H 25 5.1245 1.4332 3.8917 1.0813 1.4156 4.8281
H 26 4.3997 2.1944 3.1021 1.5968 2.1829 4.0506
H 27 0.6200 7.1725 2.2901 5.8808 6.8428 1.4158
H 28 0.6200 6.1987 1.8397 4.8399 5.8142 1.4158
H 29 6.1987 0.6200 4.8399 1.8396 1.4157 5.8142
H 30 7.1725 0.6200 5.8809 2.2901 1.4158 6.8428
H 31 7.4716 3.1408 6.8429 2.6200 2.2901 7.5792
H 32 2.6200 8.4157 3.1407 7.4716 8.3333 2.2900
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 2.6457 0.0000
C 15 2.6458 5.1962 0.0000
C 16 5.1962 2.6458 7.8103 0.0000
H 17 1.0813 3.1022 2.1829 5.7470 0.0000
H 18 1.5968 3.8917 1.4155 6.5339 0.7971 0.0000
H 19 3.1022 1.0813 5.7470 2.1829 3.8190 4.5664
H 20 3.8917 1.5968 6.5339 1.4155 4.5664 5.3283
H 21 2.2901 4.9340 0.8743 7.4716 2.2128 1.6309
H 22 3.8787 1.2347 6.3988 1.6200 4.2639 5.0605
H 23 0.6200 3.1512 2.4059 5.6148 1.4515 1.6888
H 24 0.6200 2.4059 3.1513 4.8210 1.6889 2.2064
H 25 3.1512 0.6200 5.6148 2.4060 3.4641 4.2611
H 26 2.4059 0.6200 4.8210 3.1513 2.6670 3.4641
H 27 2.6200 5.1927 1.8397 7.5792 2.9097 2.4959
H 28 1.7732 4.2029 2.2901 6.5242 2.3980 2.2859
H 29 4.2029 1.7732 6.5242 2.2901 4.3418 5.1263
H 30 5.1927 2.6200 7.5792 1.8397 5.3995 6.1882
H 31 5.8808 3.6200 8.5255 1.4157 6.6082 7.3612
H 32 4.0130 6.6018 1.4158 9.2024 3.5955 2.8161
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 5.3372 6.1339 0.0000
H 22 1.4767 1.2868 6.1648 0.0000
H 23 3.4641 4.2612 1.8777 4.3842 0.0000
H 24 2.6670 3.4641 2.6727 3.6297 0.7971 0.0000
H 25 1.4516 1.6889 5.4201 0.8135 3.6917 2.9752
H 26 1.6889 2.2064 4.6496 1.6022 2.9752 2.3120
H 27 5.3995 6.1882 1.0001 6.4222 2.0484 2.7952
H 28 4.3418 5.1263 1.4674 5.4201 1.1541 1.7992
H 29 2.3980 2.2859 6.4222 1.0000 4.7740 4.0920
H 30 2.9097 2.4959 7.4443 1.4674 5.7400 5.0188
H 31 2.7951 2.0484 8.0643 2.8736 6.1882 5.3995
H 32 7.1101 7.9028 1.8396 7.8102 3.6870 4.4691
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.7971 0.0000
H 27 5.7400 5.0188 0.0000
H 28 4.7740 4.0920 1.0739 0.0000
H 29 1.1540 1.7992 6.8179 5.8837 0.0000
H 30 2.0484 2.7952 7.7883 6.8179 1.0739 0.0000
H 31 3.5651 4.2080 8.0021 6.9282 3.6739 3.2380
H 32 7.0291 6.2361 2.3716 3.2400 7.9373 8.9941
H 31 H 32
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H 31 0.0000
H 32 9.8680 0.0000
ATOMIC CHARGES
S 1 -0.0930579156
S 2 -0.0930579156
O 3 -0.4795340977
O 4 -0.4795340977
O 5 -0.2492538684
O 6 -0.2492538684
N 7 -0.3183792613
N 8 -0.3183792613
C 9 -0.0175542033
C 10 -0.0175542033
C 11 0.1040110614
C 12 0.1040110614
C 13 0.0058502626
C 14 0.0058502626
C 15 0.3217399565
C 16 0.3217399565
H 17 0.0293635085
H 18 0.0293635085
H 19 0.0293635085
H 20 0.0293635085
H 21 0.0574126341
H 22 0.0574126341
H 23 0.0385120019
H 24 0.0385120019
H 25 0.0385120019
H 26 0.0385120019
H 27 0.1189556043
H 28 0.1189556043
H 29 0.1189556043
H 30 0.1189556043
H 31 0.2951032024
H 32 0.2951032024
BOND ANGLES
13 1 2 C3 S3 S3 120.001
1 2 14 S3 S3 C3 120.001
2 1 13 S3 S3 C3 120.001
1 13 23 S3 C3 HC 160.004
1 13 24 S3 C3 HC 79.997
32 3 15 HO O3 C2 120.002
15 3 32 C2 O3 HO 120.002
31 4 16 HO O3 C2 119.998
16 4 31 C2 O3 HO 119.998
27 7 12 HC N3 C3 119.998
7 12 15 N3 C3 C2 120.001
7 12 21 N3 C3 HC 60.002
28 7 12 HC N3 C3 120.000
7 12 15 N3 C3 C2 120.001
7 12 21 N3 C3 HC 60.002
12 7 27 C3 N3 HC 119.998
28 7 27 HC N3 HC 120.002
12 7 28 C3 N3 HC 120.000
27 7 28 HC N3 HC 120.002
29 8 11 HC N3 C3 119.998
8 11 16 N3 C3 C2 120.001
8 11 22 N3 C3 HC 60.002
30 8 11 HC N3 C3 120.001
8 11 16 N3 C3 C2 120.001
8 11 22 N3 C3 HC 60.002
11 8 29 C3 N3 HC 119.998
30 8 29 HC N3 HC 120.002
11 8 30 C3 N3 HC 120.001
29 8 30 HC N3 HC 120.002
13 9 12 C3 C3 C3 119.998
9 12 15 C3 C3 C2 120.001
9 12 21 C3 C3 HC 179.974
17 9 12 HC C3 C3 160.004
9 12 15 C3 C3 C2 120.001
9 12 21 C3 C3 HC 179.974
18 9 12 HC C3 C3 79.995
9 12 15 C3 C3 C2 120.001
9 12 21 C3 C3 HC 179.974
12 9 13 C3 C3 C3 119.998
9 13 23 C3 C3 HC 79.998
9 13 24 C3 C3 HC 160.005
17 9 13 HC C3 C3 79.998
9 13 23 C3 C3 HC 79.998
9 13 24 C3 C3 HC 160.005
18 9 13 HC C3 C3 160.007
9 13 23 C3 C3 HC 79.998
9 13 24 C3 C3 HC 160.005
12 9 17 C3 C3 HC 160.004
13 9 17 C3 C3 HC 79.998
18 9 17 HC C3 HC 80.009
12 9 18 C3 C3 HC 79.995
13 9 18 C3 C3 HC 160.007
17 9 18 HC C3 HC 80.009
14 10 11 C3 C3 C3 120.001
10 11 16 C3 C3 C2 119.998
10 11 22 C3 C3 HC 59.998
19 10 11 HC C3 C3 159.996
10 11 16 C3 C3 C2 119.998
10 11 22 C3 C3 HC 59.998
20 10 11 HC C3 C3 79.997
10 11 16 C3 C3 C2 119.998
10 11 22 C3 C3 HC 59.998
11 10 14 C3 C3 C3 120.001
10 14 25 C3 C3 HC 80.004
10 14 26 C3 C3 HC 160.002
19 10 14 HC C3 C3 80.004
10 14 25 C3 C3 HC 80.004
10 14 26 C3 C3 HC 160.002
20 10 14 HC C3 C3 160.002
10 14 25 C3 C3 HC 80.004
10 14 26 C3 C3 HC 160.002
11 10 19 C3 C3 HC 159.996
14 10 19 C3 C3 HC 80.004
20 10 19 HC C3 HC 79.999
11 10 20 C3 C3 HC 79.997
14 10 20 C3 C3 HC 160.002
19 10 20 HC C3 HC 79.999
22 11 16 HC C3 C2 179.974
16 11 22 C2 C3 HC 179.974
21 12 15 HC C3 C2 59.999
15 12 21 C2 C3 HC 59.999
24 13 23 HC C3 HC 80.007
23 13 24 HC C3 HC 80.007
26 14 25 HC C3 HC 79.999
25 14 26 HC C3 HC 79.999
TORSION ANGLES
13 1 2 14 179.974
2 1 13 9 179.974
2 1 13 23 0.026
2 1 13 24 0.026
1 2 14 10 179.974
1 2 14 25 0.026
1 2 14 26 0.026
32 3 15 5 0.026
32 3 15 12 179.974
31 4 16 6 0.026
31 4 16 11 179.974
27 7 12 9 179.974
27 7 12 15 0.026
27 7 12 21 0.026
28 7 12 9 0.026
28 7 12 15 179.974
28 7 12 21 179.974
29 8 11 10 0.026
29 8 11 16 179.974
29 8 11 22 0.026
30 8 11 10 179.974
30 8 11 16 0.026
30 8 11 22 179.974
13 9 12 7 0.026
13 9 12 15 179.974
13 9 12 21 180.000
17 9 12 7 179.974
17 9 12 15 0.026
17 9 12 21 180.000
18 9 12 7 179.974
18 9 12 15 0.026
18 9 12 21 180.000
12 9 13 1 179.974
12 9 13 23 0.026
12 9 13 24 0.026
17 9 13 1 0.026
17 9 13 23 179.974
17 9 13 24 179.974
18 9 13 1 0.026
18 9 13 23 179.974
18 9 13 24 179.974
14 10 11 8 0.026
14 10 11 16 179.974
14 10 11 22 0.026
19 10 11 8 179.974
19 10 11 16 0.026
19 10 11 22 179.974
20 10 11 8 179.974
20 10 11 16 0.026
20 10 11 22 179.974
11 10 14 2 179.974
11 10 14 25 0.026
11 10 14 26 0.026
19 10 14 2 0.026
19 10 14 25 179.974
19 10 14 26 179.974
20 10 14 2 0.026
20 10 14 25 179.974
20 10 14 26 179.974
8 11 16 4 179.974
8 11 16 6 0.026
10 11 16 4 0.026
10 11 16 6 179.974
22 11 16 4 0.026
22 11 16 6 179.974
7 12 15 3 0.026
7 12 15 5 179.974
9 12 15 3 179.974
9 12 15 5 0.026
21 12 15 3 0.026
21 12 15 5 179.974
CHIRAL ATOMS
C 11 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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