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N6-Trifluoroacetyl-L-lysyl-L-proline |
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ID: API-28936 CAS:103300-89-6 Supplier:APIchem SMILES:C(=O)([C@H]1N(CCC1)C(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F)O ChemMol.com FORMULA: C13H20F3N3O4
MASS: 339.3108
EXACT MASS: 339.1405908
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 2.7140 0.0000
C 3 1.5230 1.5229 0.0000
C 4 2.7140 2.4643 1.5230 0.0000
C 5 3.9408 2.4643 2.4642 1.5230 0.0000
C 6 3.9409 1.5230 2.4642 2.4642 1.5230 0.0000
O 7 1.5231 4.0766 2.6380 3.1809 4.6616 5.0743
O 8 1.5230 3.1808 2.6379 4.0765 5.0742 4.6616
C 9 3.3133 1.5230 2.7139 3.9409 3.9409 2.7140
N 10 5.6638 3.0460 4.5634 5.1485 4.2979 2.7971
C 11 4.8306 2.6379 4.0765 5.0742 4.6616 3.1809
C 12 5.8230 4.0295 5.3501 6.4935 6.1764 4.7035
C 13 7.2953 5.2758 6.6958 7.7033 7.1628 5.6421
C 14 8.4115 6.6386 7.9874 9.0949 8.6418 7.1272
C 15 9.8501 7.9137 9.3256 10.3368 9.7364 8.2138
N 16 11.0234 9.2641 10.6250 11.7126 11.1862 9.6638
O 17 3.0320 2.6379 3.1808 4.6616 5.0742 4.0766
C 18 12.4397 10.5516 11.9590 12.9721 12.3372 10.8174
O 19 12.7863 10.6609 12.1335 13.0013 12.2044 10.7108
C 20 13.6453 11.8950 13.2627 14.3377 13.7659 12.2433
F 21 14.9091 13.2772 14.6089 15.7322 15.2129 13.6901
F 22 13.5797 12.0884 13.3660 14.5523 14.1321 12.6155
F 23 15.0462 13.1896 14.5941 15.6084 14.9511 13.4345
O 7 O 8 C 9 N 10 C 11 C 12
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O 7 0.0000
O 8 2.6379 0.0000
C 9 4.8307 3.0319 0.0000
N 10 7.0999 5.6537 2.6379 0.0000
C 11 6.3427 4.4851 1.5230 1.5230 0.0000
C 12 7.3421 5.1137 2.6380 2.6379 1.5230 0.0000
C 13 8.8181 6.6356 4.0295 3.0460 2.6379 1.5230
C 14 9.9194 7.5515 5.2759 4.5690 4.0295 2.6379
C 15 11.3668 9.0479 6.6386 5.4912 5.2758 4.0294
N 16 12.5219 10.0904 7.9138 6.9793 6.6386 5.2758
O 17 4.4851 2.0744 1.5230 4.0295 2.6379 3.0461
C 18 13.9487 11.5591 9.2641 8.0589 7.9137 6.6385
O 19 14.3089 12.0607 9.5111 7.9137 8.0589 6.9792
C 20 15.1367 12.6698 10.5517 9.5111 9.2641 7.9137
F 21 16.3802 13.8591 11.8951 10.9826 10.6610 9.2641
F 22 15.0300 12.4754 10.6610 9.9870 9.5111 8.0589
F 23 16.5484 14.1168 11.8951 10.6610 10.5517 9.2641
C 13 C 14 C 15 N 16 O 17 C 18
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C 13 0.0000
C 14 1.5230 0.0000
C 15 2.6379 1.5230 0.0000
N 16 4.0295 2.6379 1.5230 0.0000
O 17 4.5690 5.4913 6.9793 8.0590 0.0000
C 18 5.2758 4.0294 2.6379 1.5230 9.5111 0.0000
O 19 5.4912 4.5689 3.0460 2.6379 9.9870 1.5230
C 20 6.6386 5.2758 4.0295 2.6379 10.6610 1.5230
F 21 8.0590 6.6386 5.4913 4.0295 11.8951 3.0461
F 22 6.9793 5.4912 4.5690 3.0460 10.5517 2.6379
F 23 7.9138 6.6386 5.2759 4.0295 12.0885 2.6380
O 19 C 20 F 21 F 22 F 23
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O 19 0.0000
C 20 2.6379 0.0000
F 21 4.0295 1.5230 0.0000
F 22 4.0295 1.5230 1.5230 0.0000
F 23 3.0461 1.5230 1.5230 2.6379 0.0000
ATOMIC CHARGES
C 1 0.3824585203
N 2 -0.2701478637
C 3 0.1790660280
C 4 0.0332212162
C 5 0.0238008150
C 6 0.0939892778
O 7 -0.2438166861
O 8 -0.2438166861
C 9 0.2434330472
N 10 -0.1231217934
C 11 0.1678134211
C 12 0.0284280186
C 13 0.0038134740
C 14 0.0234930604
C 15 0.1154155060
N 16 -0.1983528979
O 17 -0.2733029805
C 18 0.3367193747
O 19 -0.2641996277
C 20 0.4711196801
F 21 -0.1620043014
F 22 -0.1620043014
F 23 -0.1620043014
BOND ANGLES
6 2 3 C3 Nam C3 107.998
2 3 1 Nam C3 Cac 126.000
2 3 4 Nam C3 C3 108.002
9 2 3 C2 Nam C3 126.001
2 3 1 Nam C3 Cac 126.000
2 3 4 Nam C3 C3 108.002
4 3 1 C3 C3 Cac 125.997
3 1 7 C3 Cac O.co2 120.004
3 1 8 C3 Cac O.co2 119.999
1 3 4 Cac C3 C3 125.997
3 4 5 C3 C3 C3 107.998
3 2 6 C3 Nam C3 107.998
9 2 6 C2 Nam C3 126.001
8 1 7 O.co2 Cac O.co2 119.997
7 1 8 O.co2 Cac O.co2 119.997
12 11 10 C3 C3 N3 119.999
17 9 11 O2 C2 C3 119.999
9 11 10 C2 C3 N3 119.999
9 11 12 C2 C3 C3 120.002
10 11 12 N3 C3 C3 119.999
11 12 13 C3 C3 C3 120.000
11 9 17 C3 C2 O2 119.999
3 2 9 C3 Nam C2 126.001
2 9 11 Nam C2 C3 120.000
2 9 17 Nam C2 O2 120.001
6 2 9 C3 Nam C2 126.001
2 9 11 Nam C2 C3 120.000
2 9 17 Nam C2 O2 120.001
20 18 19 C3 C2 O2 119.999
19 18 20 O2 C2 C3 119.999
18 20 21 C2 C3 F 179.974
18 20 22 C2 C3 F 119.999
18 20 23 C2 C3 F 120.002
22 20 21 F C3 F 60.001
23 20 21 F C3 F 59.998
21 20 22 F C3 F 60.001
23 20 22 F C3 F 119.999
21 20 23 F C3 F 59.998
22 20 23 F C3 F 119.999
TORSION ANGLES
6 2 3 1 179.974
6 2 3 4 0.026
9 2 3 1 0.026
9 2 3 4 179.974
2 3 1 7 179.974
2 3 1 8 0.026
4 3 1 7 0.026
4 3 1 8 179.974
2 3 4 5 0.026
1 3 4 5 179.974
3 4 5 6 0.026
4 5 6 2 0.026
3 2 6 5 0.026
9 2 6 5 179.974
17 9 11 10 179.974
17 9 11 12 0.026
2 9 11 10 0.026
2 9 11 12 179.974
10 11 12 13 0.026
9 11 12 13 179.974
11 12 13 14 179.974
12 13 14 15 179.974
13 14 15 16 179.974
14 15 16 18 179.974
3 2 9 11 179.974
3 2 9 17 0.026
6 2 9 11 0.026
6 2 9 17 179.974
19 18 20 21 0.026
19 18 20 22 179.974
19 18 20 23 0.026
16 18 20 21 179.974
16 18 20 22 0.026
16 18 20 23 179.974
15 16 18 19 0.026
15 16 18 20 179.974
CHIRAL ATOMS
C 3 is chiral: clockwise
C 11 is chiral: clockwise
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