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DL-Cystine |
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ID: API-42811 CAS:923-32-0 Supplier:APIchem SMILES:S(SCC(N)C(=O)O)CC(N)C(=O)O ChemMol.com FORMULA: C6H12N2O4S2
MASS: 240.3005
EXACT MASS: 240.0238489
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 3.0000 3.6056 0.0000
O 4 4.3589 3.4641 7.0000 0.0000
O 5 3.4641 4.3589 1.7321 7.8102 0.0000
O 6 3.6056 3.0000 6.5575 1.7320 7.0000 0.0000
N 7 2.0000 3.0000 2.6458 6.2450 2.0000 5.1962
N 8 3.0000 2.0000 5.1962 2.0000 6.2450 2.6458
C 9 1.7320 2.6457 1.7321 6.0828 1.7320 5.2915
C 10 2.6458 1.7321 5.2916 1.7320 6.0828 1.7320
C 11 1.0000 1.7320 2.0000 5.1962 2.6457 4.5826
C 12 1.7321 1.0001 4.5827 2.6457 5.1962 2.0000
C 13 2.6457 3.4641 1.0001 6.9282 1.0000 6.2450
C 14 3.4641 2.6458 6.2450 1.0000 6.9282 1.0000
H 15 2.5045 3.4601 1.9294 6.8609 1.0828 5.9601
H 16 3.4601 2.5045 5.9601 1.0828 6.8609 1.9293
H 17 1.0813 1.4156 2.1943 4.8211 3.1512 4.3998
H 18 1.5968 2.1829 1.4332 5.6149 2.4059 5.1245
H 19 1.4156 1.0813 4.3998 3.1512 4.8211 2.1943
H 20 2.1829 1.5968 5.1245 2.4059 5.6148 1.4332
H 21 1.7733 2.7431 3.1409 5.8142 2.6200 4.6695
H 22 2.6200 3.6200 2.8292 6.8428 1.7732 5.7415
H 23 3.6200 2.6200 5.7415 1.7733 6.8428 2.8292
H 24 2.7431 1.7732 4.6695 2.6200 5.8142 3.1408
H 25 3.6200 4.2100 0.6200 7.5792 1.8397 7.1725
H 26 4.8708 4.0130 7.5792 0.6200 8.3333 1.8397
N 7 N 8 C 9 C 10 C 11 C 12
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N 7 0.0000
N 8 5.0000 0.0000
C 9 1.0000 4.5826 0.0000
C 10 4.5826 1.0001 4.3589 0.0000
C 11 1.7320 3.6055 1.0000 3.4641 0.0000
C 12 3.6056 1.7321 3.4641 1.0000 2.6458 0.0000
C 13 1.7320 5.2915 1.0000 5.1962 1.7320 4.3589
C 14 5.2915 1.7321 5.1962 1.0000 4.3589 1.7320
H 15 0.9341 5.4196 0.8500 5.1500 1.8500 4.2217
H 16 5.4197 0.9341 5.1500 0.8500 4.2217 1.8500
H 17 2.3451 3.1102 1.5967 3.1022 0.6200 2.4060
H 18 2.0295 3.8982 1.0812 3.8918 0.6200 3.1513
H 19 3.1102 2.3451 3.1022 1.5967 2.4059 0.6200
H 20 3.8982 2.0295 3.8917 1.0812 3.1512 0.6199
H 21 0.6201 4.7206 1.4158 4.2029 1.8397 3.2069
H 22 0.6200 5.6200 1.4158 5.1927 2.2901 4.2101
H 23 5.6200 0.6200 5.1927 1.4158 4.2100 2.2901
H 24 4.7206 0.6200 4.2029 1.4158 3.2069 1.8397
H 25 3.1408 5.7415 2.2901 5.8809 2.6200 5.1928
H 26 6.7056 2.6200 6.6018 2.2900 5.7415 3.1407
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 6.0828 0.0000
H 15 0.9341 5.9475 0.0000
H 16 5.9475 0.9341 5.9574 0.0000
H 17 2.1828 4.0507 2.4418 3.8021 0.0000
H 18 1.4155 4.8282 1.8462 4.5991 0.7971 0.0000
H 19 4.0507 2.1829 3.8020 2.4418 2.3122 2.9753
H 20 4.8281 1.4155 4.5990 1.8462 2.9753 3.6918
H 21 2.2901 4.8399 1.5505 5.0507 2.3981 2.2860
H 22 1.8396 5.8809 0.9071 6.0325 2.9097 2.4959
H 23 5.8808 1.8397 6.0325 0.9072 3.6980 4.4781
H 24 4.8399 2.2901 5.0507 1.5505 2.6630 3.4290
H 25 1.4158 6.8429 2.3324 6.5295 2.7951 2.0484
H 26 7.4716 1.4158 7.3610 1.6999 5.3920 6.1817
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 2.6630 3.4289 0.0000
H 22 3.6980 4.4781 1.0739 0.0000
H 23 2.9097 2.4959 5.3371 6.2400 0.0000
H 24 2.3980 2.2859 4.5097 5.3371 1.0739 0.0000
H 25 5.0189 5.7400 3.6740 3.2380 6.2700 5.1962
H 26 3.5955 2.8161 6.2450 7.2920 2.3716 3.2400
H 25 H 26
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H 25 0.0000
H 26 8.1644 0.0000
ATOMIC CHARGES
S 1 -0.0909737611
S 2 -0.0909737611
O 3 -0.4795152727
O 4 -0.4795152727
O 5 -0.2492234824
O 6 -0.2492234824
N 7 -0.3177283772
N 8 -0.3177283772
C 9 0.1130605194
C 10 0.1130605194
C 11 0.0294916847
C 12 0.0294916847
C 13 0.3225521105
C 14 0.3225521105
H 15 0.0582447114
H 16 0.0582447114
H 17 0.0405152637
H 18 0.0405152637
H 19 0.0405152637
H 20 0.0405152637
H 21 0.1189788983
H 22 0.1189788983
H 23 0.1189788983
H 24 0.1189788983
H 25 0.2951035434
H 26 0.2951035434
BOND ANGLES
11 1 2 C3 S3 S3 120.001
1 2 12 S3 S3 C3 119.998
2 1 11 S3 S3 C3 120.001
1 11 17 S3 C3 HC 80.004
1 11 18 S3 C3 HC 160.002
25 3 13 HO O3 C2 120.000
13 3 25 C2 O3 HO 120.000
26 4 14 HO O3 C2 120.002
14 4 26 C2 O3 HO 120.002
21 7 9 HC N3 C3 120.002
7 9 11 N3 C3 C3 120.001
7 9 13 N3 C3 C2 119.999
7 9 15 N3 C3 HC 59.999
22 7 9 HC N3 C3 120.001
7 9 11 N3 C3 C3 120.001
7 9 13 N3 C3 C2 119.999
7 9 15 N3 C3 HC 59.999
9 7 21 C3 N3 HC 120.002
22 7 21 HC N3 HC 119.997
9 7 22 C3 N3 HC 120.001
21 7 22 HC N3 HC 119.997
23 8 10 HC N3 C3 119.998
8 10 12 N3 C3 C3 119.998
8 10 14 N3 C3 C2 120.001
8 10 16 N3 C3 HC 60.002
24 8 10 HC N3 C3 120.000
8 10 12 N3 C3 C3 119.998
8 10 14 N3 C3 C2 120.001
8 10 16 N3 C3 HC 60.002
10 8 23 C3 N3 HC 119.998
24 8 23 HC N3 HC 120.002
10 8 24 C3 N3 HC 120.000
23 8 24 HC N3 HC 120.002
13 9 11 C2 C3 C3 120.001
9 11 17 C3 C3 HC 159.996
9 11 18 C3 C3 HC 79.997
15 9 11 HC C3 C3 179.974
9 11 17 C3 C3 HC 159.996
9 11 18 C3 C3 HC 79.997
11 9 13 C3 C3 C2 120.001
15 9 13 HC C3 C2 59.999
11 9 15 C3 C3 HC 179.974
13 9 15 C2 C3 HC 59.999
14 10 12 C2 C3 C3 120.001
10 12 19 C3 C3 HC 160.004
10 12 20 C3 C3 HC 79.995
16 10 12 HC C3 C3 179.974
10 12 19 C3 C3 HC 160.004
10 12 20 C3 C3 HC 79.995
12 10 14 C3 C3 C2 120.001
16 10 14 HC C3 C2 59.999
12 10 16 C3 C3 HC 179.974
14 10 16 C2 C3 HC 59.999
18 11 17 HC C3 HC 79.999
17 11 18 HC C3 HC 79.999
20 12 19 HC C3 HC 80.009
19 12 20 HC C3 HC 80.009
TORSION ANGLES
11 1 2 12 179.974
2 1 11 9 179.974
2 1 11 17 0.026
2 1 11 18 0.026
1 2 12 10 179.974
1 2 12 19 0.026
1 2 12 20 0.026
25 3 13 5 0.026
25 3 13 9 179.974
26 4 14 6 0.026
26 4 14 10 179.974
21 7 9 11 0.026
21 7 9 13 179.974
21 7 9 15 179.974
22 7 9 11 179.974
22 7 9 13 0.026
22 7 9 15 0.026
23 8 10 12 179.974
23 8 10 14 0.026
23 8 10 16 0.026
24 8 10 12 0.026
24 8 10 14 179.974
24 8 10 16 179.974
7 9 11 1 0.026
7 9 11 17 179.974
7 9 11 18 179.974
13 9 11 1 179.974
13 9 11 17 0.026
13 9 11 18 0.026
15 9 11 1 180.000
15 9 11 17 180.000
15 9 11 18 180.000
7 9 13 3 179.974
7 9 13 5 0.026
11 9 13 3 0.026
11 9 13 5 179.974
15 9 13 3 179.974
15 9 13 5 0.026
8 10 12 2 0.026
8 10 12 19 179.974
8 10 12 20 179.974
14 10 12 2 179.974
14 10 12 19 0.026
14 10 12 20 0.026
16 10 12 2 180.000
16 10 12 19 180.000
16 10 12 20 180.000
8 10 14 4 0.026
8 10 14 6 179.974
12 10 14 4 179.974
12 10 14 6 0.026
16 10 14 4 0.026
16 10 14 6 179.974
CHIRAL ATOMS
C 9 is chiral: counterclockwise
C 10 is chiral: counterclockwise
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