|
D-Alanyl-D-alanine |
|
|
|
ID: API-42809 CAS:923-16-0 Supplier:APIchem SMILES:O=C(NC(C)C(=O)O)C(N)C ChemMol.com FORMULA: C6H12N2O3
MASS: 160.1711
EXACT MASS: 160.0847923
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 3.6055 0.0000
O 3 3.6055 1.7321 0.0000
N 4 1.7320 2.6458 2.0000 0.0000
N 5 2.0000 5.1962 4.5826 2.6458 0.0000
C 6 2.0000 1.7321 1.7320 1.0000 3.4641 0.0000
C 7 1.7321 4.3590 3.6055 1.7321 1.0000 2.6458
C 8 1.0000 3.4641 2.9999 1.0000 1.7321 1.7320
C 9 1.7320 2.0000 2.6457 1.7320 3.6055 1.0000
C 10 2.6458 4.5826 3.4641 2.0000 1.7320 3.0000
C 11 2.9999 1.0001 1.0000 1.7320 4.3589 1.0000
H 12 2.3715 1.8397 1.2346 0.8743 3.5191 0.6200
H 13 2.2901 4.9340 4.0601 2.2901 0.8743 3.2380
H 14 2.2901 2.8292 1.7732 0.6200 2.8292 1.4158
H 15 1.1120 2.5559 2.9083 1.5200 3.0148 1.1766
H 16 1.8396 2.3716 3.2380 2.2901 3.8242 1.6200
H 17 2.3520 1.4956 2.5121 2.1114 4.2047 1.1766
H 18 2.5121 4.0019 2.8441 1.4956 2.1114 2.4825
H 19 3.2380 4.8213 3.5191 2.3716 2.2901 3.3533
H 20 2.9083 5.1725 4.0841 2.5559 1.5200 3.5505
H 21 2.6200 5.7415 5.0104 3.1408 0.6200 4.0130
H 22 1.7733 5.2331 4.8212 2.8292 0.6200 3.5191
H 23 4.2100 0.6200 1.8397 3.1408 5.7415 2.2901
C 7 C 8 C 9 C 10 C 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0001 0.0000
C 9 3.0000 2.0000 0.0000
C 10 1.0000 1.7321 3.6056 0.0000
C 11 3.4641 2.6457 1.7320 3.6055 0.0000
H 12 2.6009 1.8396 1.6200 2.7431 0.8743 0.0000
H 13 0.6200 1.6200 3.6200 0.8743 4.0130 3.1408
H 14 1.8397 1.4158 2.2901 1.7733 1.8396 1.0000
H 15 2.4825 1.4955 0.6200 3.1879 2.1114 1.7346
H 16 3.3533 2.3715 0.6200 4.0601 2.2901 2.2400
H 17 3.5505 2.5558 0.6200 4.0751 1.5200 1.7346
H 18 1.1766 1.5201 3.1879 0.6200 3.0148 2.1650
H 19 1.6200 2.2901 4.0601 0.6200 3.8242 3.0000
H 20 1.1766 2.1115 4.0751 0.6200 4.2047 3.3363
H 21 1.4157 2.2901 4.2100 1.8396 4.8707 4.0130
H 22 1.4158 1.8397 3.4849 2.2901 4.4726 3.6793
H 23 4.8708 4.0130 2.6200 5.0105 1.4158 2.2901
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 2.2901 0.0000
H 15 3.0986 2.1342 0.0000
H 16 3.9665 2.8736 0.8768 0.0000
H 17 4.1685 2.5889 1.2400 0.8768 0.0000
H 18 1.3470 1.1752 2.8451 3.6942 3.6056 0.0000
H 19 1.4158 2.0000 3.6942 4.5539 4.4823 0.8768
H 20 0.6950 2.3826 3.6056 4.4823 4.5805 1.2400
H 21 1.0000 3.2380 3.6259 4.4422 4.8031 2.3470
H 22 1.4674 3.1269 2.8694 3.6055 4.1017 2.5889
H 23 5.4271 3.2380 3.1721 2.9788 2.1060 4.4107
H 19 H 20 H 21 H 22 H 23
-------------------------------------------------------
H 19 0.0000
H 20 0.8768 0.0000
H 21 2.2900 1.4244 0.0000
H 22 2.8736 2.1342 1.0739 0.0000
H 23 5.1928 5.6147 6.2700 5.8080 0.0000
ATOMIC CHARGES
O 1 -0.2741011559
O 2 -0.4793337079
O 3 -0.2489248174
N 4 -0.3012888560
N 5 -0.3201592354
C 6 0.1173913811
C 7 0.0794385915
C 8 0.2302079634
C 9 -0.0362062667
C 10 -0.0413544922
C 11 0.3249809676
H 12 0.0611395289
H 13 0.0551364380
H 14 0.1495489281
H 15 0.0252806725
H 16 0.0252806725
H 17 0.0252806725
H 18 0.0249288714
H 19 0.0249288714
H 20 0.0249288714
H 21 0.1188916207
H 22 0.1188916207
H 23 0.2951128596
BOND ANGLES
23 2 11 HO O3 C2 120.000
11 2 23 C2 O3 HO 120.000
8 4 6 C2 Nam C3 119.999
4 6 9 Nam C3 C3 120.001
4 6 11 Nam C3 C2 119.999
4 6 12 Nam C3 HC 59.999
14 4 6 HC Nam C3 120.001
4 6 9 Nam C3 C3 120.001
4 6 11 Nam C3 C2 119.999
4 6 12 Nam C3 HC 59.999
6 4 8 C3 Nam C2 119.999
14 4 8 HC Nam C2 120.001
6 4 14 C3 Nam HC 120.001
8 4 14 C2 Nam HC 120.001
21 5 7 HC N3 C3 119.998
5 7 8 N3 C3 C2 120.001
5 7 10 N3 C3 C3 120.001
5 7 13 N3 C3 HC 60.002
22 5 7 HC N3 C3 120.001
5 7 8 N3 C3 C2 120.001
5 7 10 N3 C3 C3 120.001
5 7 13 N3 C3 HC 60.002
7 5 21 C3 N3 HC 119.998
22 5 21 HC N3 HC 120.002
7 5 22 C3 N3 HC 120.001
21 5 22 HC N3 HC 120.002
11 6 9 C2 C3 C3 120.001
6 9 15 C3 C3 HC 90.000
6 9 16 C3 C3 HC 179.974
6 9 17 C3 C3 HC 90.000
12 6 9 HC C3 C3 179.974
6 9 15 C3 C3 HC 90.000
6 9 16 C3 C3 HC 179.974
6 9 17 C3 C3 HC 90.000
9 6 11 C3 C3 C2 120.001
12 6 11 HC C3 C2 59.999
9 6 12 C3 C3 HC 179.974
11 6 12 C2 C3 HC 59.999
10 7 8 C3 C3 C2 119.998
13 7 8 HC C3 C2 179.974
8 7 10 C2 C3 C3 119.998
7 10 18 C3 C3 HC 90.000
7 10 19 C3 C3 HC 179.974
7 10 20 C3 C3 HC 90.000
13 7 10 HC C3 C3 59.998
7 10 18 C3 C3 HC 90.000
7 10 19 C3 C3 HC 179.974
7 10 20 C3 C3 HC 90.000
8 7 13 C2 C3 HC 179.974
10 7 13 C3 C3 HC 59.998
16 9 15 HC C3 HC 90.000
17 9 15 HC C3 HC 179.974
15 9 16 HC C3 HC 90.000
17 9 16 HC C3 HC 90.000
15 9 17 HC C3 HC 179.974
16 9 17 HC C3 HC 90.000
19 10 18 HC C3 HC 90.000
20 10 18 HC C3 HC 179.974
18 10 19 HC C3 HC 90.000
20 10 19 HC C3 HC 90.000
18 10 20 HC C3 HC 179.974
19 10 20 HC C3 HC 90.000
TORSION ANGLES
23 2 11 3 0.026
23 2 11 6 179.974
8 4 6 9 0.026
8 4 6 11 179.974
8 4 6 12 179.974
14 4 6 9 179.974
14 4 6 11 0.026
14 4 6 12 0.026
6 4 8 1 0.026
6 4 8 7 179.974
14 4 8 1 179.974
14 4 8 7 0.026
21 5 7 8 179.974
21 5 7 10 0.026
21 5 7 13 0.026
22 5 7 8 0.026
22 5 7 10 179.974
22 5 7 13 179.974
4 6 9 15 0.026
4 6 9 16 180.000
4 6 9 17 179.974
11 6 9 15 179.974
11 6 9 16 180.000
11 6 9 17 0.026
12 6 9 15 180.000
12 6 9 16 180.000
12 6 9 17 180.000
4 6 11 2 179.974
4 6 11 3 0.026
9 6 11 2 0.026
9 6 11 3 179.974
12 6 11 2 179.974
12 6 11 3 0.026
5 7 8 1 0.026
5 7 8 4 179.974
10 7 8 1 179.974
10 7 8 4 0.026
13 7 8 1 179.974
13 7 8 4 0.026
5 7 10 18 179.974
5 7 10 19 180.000
5 7 10 20 0.026
8 7 10 18 0.026
8 7 10 19 180.000
8 7 10 20 179.974
13 7 10 18 179.974
13 7 10 19 180.000
13 7 10 20 0.026
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
|