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N-Cbz-D-Phenylalanine |
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ID: API-45773 CAS:2448-45-5 Supplier:APIchem SMILES:O(C(=O)NC(Cc1ccccc1)C(=O)O)Cc1ccccc1 ChemMol.com FORMULA: C17H17NO4
MASS: 299.3212
EXACT MASS: 299.1157580
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
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O 1 0.0000
O 2 2.6457 0.0000
O 3 4.0000 1.7320 0.0000
O 4 1.7320 1.0000 2.6457 0.0000
N 5 1.7321 2.0000 2.6458 1.7321 0.0000
C 6 2.6458 1.7321 1.7321 2.0000 1.0000 0.0000
C 7 3.4641 2.6458 2.0000 3.0000 1.7320 1.0000
C 8 4.3589 3.0000 1.7321 3.6056 2.6457 1.7320
C 9 3.0000 1.0000 1.0000 1.7320 1.7321 1.0001
C 10 5.1962 4.0000 2.6458 4.5826 3.4641 2.6457
C 11 4.5826 2.6458 1.0001 3.4641 3.0000 2.0000
C 12 1.0000 1.7320 3.0000 1.0000 1.0001 1.7321
C 13 6.0828 4.5826 3.0000 5.2915 4.3589 3.4641
C 14 5.5678 3.4641 1.7321 4.3589 4.0000 3.0000
C 15 1.0000 3.0000 4.5826 2.0000 2.6458 3.4641
C 16 1.7320 4.0000 5.5678 3.0000 3.4641 4.3589
C 17 6.2450 4.3589 2.6458 5.1962 4.5826 3.6055
C 18 2.6457 4.5826 6.2450 3.6055 4.3589 5.1962
C 19 2.0000 4.5826 6.0000 3.6055 3.6056 4.5826
C 20 3.4641 5.5678 7.2111 4.5826 5.1962 6.0828
C 21 3.0000 5.5678 7.0000 4.5826 4.5826 5.5678
C 22 3.6055 6.0000 7.5498 5.0000 5.2915 6.2450
H 23 2.2146 1.2347 1.8397 1.3800 0.8743 0.6201
H 24 3.1022 2.8113 2.5068 2.9561 1.4155 1.0812
H 25 3.8918 3.2657 2.5069 3.5889 2.1829 1.5968
H 26 1.8397 2.6200 3.1408 2.2901 0.6200 1.4158
H 27 5.2330 4.3433 3.1408 4.8212 3.5191 2.8291
H 28 4.2029 2.0699 0.3800 2.9435 2.7431 1.7733
H 29 6.6018 5.1927 3.6200 5.8808 4.8707 4.0130
H 30 5.8193 3.5191 1.8397 4.4726 4.3433 3.3533
H 31 1.0813 2.4267 4.0630 1.4332 2.4060 3.1022
H 32 1.5968 3.1671 4.8385 2.1944 3.1513 3.8918
H 33 6.8428 4.8708 3.1408 5.7415 5.1927 4.2100
H 34 2.8292 4.4187 6.1257 3.4849 4.4727 5.2331
H 35 1.7733 4.4187 5.7153 3.4849 3.2069 4.2029
H 36 3.1407 0.6200 1.8396 1.4158 2.6200 2.2901
H 37 4.0130 5.9770 7.6540 5.0104 5.7415 6.6019
H 38 3.3533 5.9770 7.3297 5.0104 4.8212 5.8193
H 39 4.2100 6.6200 8.1660 5.6200 5.8809 6.8428
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7321 2.0000 0.0000
C 10 1.7320 1.0000 3.0000 0.0000
C 11 1.7320 1.0000 1.7321 1.7320 0.0000
C 12 2.6458 3.4641 2.0000 4.3589 3.6056 0.0000
C 13 2.6457 1.7320 3.6056 1.0000 2.0000 5.1962
C 14 2.6457 1.7320 2.6458 2.0000 1.0000 4.5826
C 15 4.3589 5.1962 3.6055 6.0828 5.2915 1.7320
C 16 5.1962 6.0828 4.5826 6.9282 6.2450 2.6457
C 17 3.0000 2.0000 3.4641 1.7320 1.7320 5.2915
C 18 6.0828 6.9282 5.2915 7.8102 7.0000 3.4641
C 19 5.2915 6.2450 5.0000 7.0000 6.5574 3.0000
C 20 6.9282 7.8102 6.2450 8.6602 7.9373 4.3589
C 21 6.2450 7.2111 6.0000 7.9373 7.5498 4.0000
C 22 7.0000 7.9373 6.5574 8.7178 8.1854 4.5826
H 23 1.6200 2.2901 0.8743 3.2380 2.3716 1.2347
H 24 0.6200 1.5967 2.0295 2.1829 2.3451 2.4059
H 25 0.6200 1.0812 2.3452 1.4155 2.0295 3.1513
H 26 1.8397 2.8292 2.2901 3.5191 3.3533 1.4158
H 27 1.8396 1.4157 3.3533 0.6200 2.2900 4.4726
H 28 1.8397 1.4158 1.2347 2.2901 0.6201 3.2069
H 29 3.1407 2.2900 4.2100 1.4158 2.6199 5.7415
H 30 3.1408 2.2901 2.8292 2.6200 1.4158 4.8212
H 31 4.0507 4.8211 3.1102 5.7470 4.8263 1.4156
H 32 4.8282 5.6149 3.8982 6.5339 5.6193 2.1829
H 33 3.6200 2.6200 4.0131 2.2901 2.2901 5.8809
H 34 6.1648 6.9559 5.2100 7.8743 6.9387 3.5192
H 35 4.8399 5.8142 4.7206 6.5241 6.1987 2.7431
H 36 3.1408 3.3533 1.4157 4.3433 2.8292 2.2900
H 37 7.4716 8.3334 6.7056 9.2024 8.4158 4.8708
H 38 6.4222 7.4070 6.3328 8.0774 7.8169 4.3433
H 39 7.5792 8.5255 7.1725 9.2900 8.7923 5.1927
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 6.9282 6.2450 0.0000
C 16 7.8102 7.2111 1.0000 0.0000
C 17 1.0000 1.0000 7.0000 7.9373 0.0000
C 18 8.6602 7.9373 1.7320 1.0000 8.7178 0.0000
C 19 7.9373 7.5498 1.7320 1.0000 8.1854 1.7320
C 20 9.5394 8.8882 2.6457 1.7320 9.6437 1.0000
C 21 8.8882 8.5440 2.6457 1.7320 9.1652 2.0000
C 22 9.6437 9.1652 3.0000 2.0000 9.8489 1.7320
H 23 4.0130 3.3533 2.9435 3.8787 4.0601 4.6695
H 24 3.1512 3.2657 4.0507 4.8211 3.5889 5.7469
H 25 2.4059 2.8113 4.8282 5.6149 2.9561 6.5339
H 26 4.4726 4.3433 2.8292 3.5192 4.8212 4.4726
H 27 1.4158 2.6199 6.1647 6.9559 2.2900 7.8742
H 28 2.6200 1.4158 4.8399 5.8142 2.2901 6.5241
H 29 0.6200 2.2900 7.4716 8.3333 1.4157 9.2024
H 30 2.2901 0.6201 6.4222 7.4070 1.4158 8.0774
H 31 6.5470 5.7557 0.6200 1.5967 6.5508 2.1828
H 32 7.3422 6.5416 0.6200 1.0812 7.3456 1.4155
H 33 1.4158 1.4158 7.5792 8.5255 0.6200 9.2900
H 34 8.6824 7.8438 1.8397 1.4158 8.6686 0.6201
H 35 7.4796 7.1975 1.8397 1.4158 7.7823 2.2901
H 36 4.8212 3.5192 3.3533 4.3433 4.4726 4.8212
H 37 10.0650 9.3512 3.1408 2.2901 10.1334 1.4158
H 38 9.0479 8.8161 3.1408 2.2901 9.3864 2.6200
H 39 10.2247 9.7747 3.6200 2.6200 10.4482 2.2901
C 19 C 20 C 21 C 22 H 23 H 24
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C 19 0.0000
C 20 2.0000 0.0000
C 21 1.0000 1.7320 0.0000
C 22 1.7320 1.0000 1.0000 0.0000
H 23 4.2029 5.5843 5.2004 5.8142 0.0000
H 24 4.8263 6.5469 5.7557 6.5507 1.6309 0.0000
H 25 5.6193 7.3422 6.5416 7.3456 2.2129 0.7971
H 26 3.4849 5.2330 4.4187 5.2100 1.4674 1.3414
H 27 6.9386 8.6824 7.8437 8.6686 3.4457 2.1355
H 28 6.1987 7.4796 7.1975 7.7823 2.0000 2.3980
H 29 8.4157 10.0650 9.3512 10.1333 4.5801 3.5955
H 30 7.8169 9.0479 8.8161 9.3864 3.6200 3.7574
H 31 2.3451 3.1512 3.2657 3.5889 2.5340 3.8190
H 32 2.0295 2.4059 2.8113 2.9561 3.3298 4.5664
H 33 8.7923 10.2247 9.7747 10.4482 4.6469 4.2079
H 34 2.2901 1.4158 2.6200 2.2901 4.6695 5.8840
H 35 0.6201 2.6200 1.4158 2.2901 3.8856 4.3417
H 36 5.0104 5.8193 5.9770 6.3328 1.8396 3.3699
H 37 2.6200 0.6201 2.2901 1.4158 6.0828 7.1101
H 38 1.4158 2.2901 0.6201 1.4158 5.5039 5.8977
H 39 2.2901 1.4158 1.4158 0.6200 6.4222 7.1158
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 2.1356 0.0000
H 27 1.3413 3.4641 0.0000
H 28 2.2860 3.1864 2.8059 0.0000
H 29 2.8161 4.9340 1.6200 3.2400 0.0000
H 30 3.3700 4.7432 3.2400 1.6200 2.8059 0.0000
H 31 4.5665 2.7170 5.8840 4.3418 7.1101 5.8977
H 32 5.3283 3.3947 6.6547 5.1263 7.9028 6.6669
H 33 3.5650 5.4400 2.8059 2.8059 1.6199 1.6200
H 34 6.6548 4.6667 7.9861 6.4284 9.2441 7.9373
H 35 5.1263 3.0074 6.4284 5.8837 7.9372 7.5029
H 36 3.7574 3.2400 4.7431 2.2145 5.4399 3.4641
H 37 7.9028 5.8081 9.2441 7.9373 10.6008 9.4829
H 38 6.6669 4.5826 7.9372 7.5029 9.4828 9.1224
H 39 7.9079 5.7745 9.2230 8.3955 10.7057 10.0017
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 0.7971 0.0000
H 33 7.1158 7.9079 0.0000
H 34 2.1355 1.3414 9.2231 0.0000
H 35 2.3981 2.2860 8.3955 2.8060 0.0000
H 36 2.7467 3.4185 4.9340 4.5826 4.9003 0.0000
H 37 3.5955 2.8161 10.7058 1.6200 3.2401 6.1810
H 38 3.7574 3.3700 10.0017 3.2401 1.6200 6.4201
H 39 4.2079 3.5650 11.0498 2.8059 2.8059 6.9508
H 37 H 38 H 39
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H 37 0.0000
H 38 2.8060 0.0000
H 39 1.6200 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.4456230084
O 2 -0.4793190555
O 3 -0.2489011780
O 4 -0.2264565485
N 5 -0.2675881569
C 6 0.1269857098
C 7 0.0013090880
C 8 -0.0450744863
C 9 0.3256788119
C 10 -0.0585004619
C 11 -0.0585004619
C 12 0.4012442445
C 13 -0.0615004460
C 14 -0.0615004460
C 15 0.1191103866
C 16 -0.0102519678
C 17 -0.0617416996
C 18 -0.0553572466
C 19 -0.0553572466
C 20 -0.0613951753
C 21 -0.0613951753
C 22 -0.0617390150
H 23 0.0618496654
H 24 0.0336524436
H 25 0.0336524436
H 26 0.1528575384
H 27 0.0620296738
H 28 0.0620296738
H 29 0.0617664495
H 30 0.0617664495
H 31 0.0749159993
H 32 0.0749159993
H 33 0.0617583555
H 34 0.0621359049
H 35 0.0621359049
H 36 0.2951131130
H 37 0.0617677771
H 38 0.0617677771
H 39 0.0617583660
BOND ANGLES
15 1 12 C3 O3 C2 120.001
12 1 15 C2 O3 C3 120.001
1 15 16 O3 C3 Car 120.001
1 15 31 O3 C3 HC 80.004
1 15 32 O3 C3 HC 160.002
36 2 9 HO O3 C2 119.998
9 2 36 C2 O3 HO 119.998
12 5 6 C2 Nam C3 119.998
5 6 7 Nam C3 C3 120.001
5 6 9 Nam C3 C2 119.998
5 6 23 Nam C3 HC 60.003
26 5 6 HC Nam C3 120.002
5 6 7 Nam C3 C3 120.001
5 6 9 Nam C3 C2 119.998
5 6 23 Nam C3 HC 60.003
6 5 12 C3 Nam C2 119.998
26 5 12 HC Nam C2 120.000
6 5 26 C3 Nam HC 120.002
12 5 26 C2 Nam HC 120.000
9 6 7 C2 C3 C3 120.001
6 7 8 C3 C3 Car 120.001
6 7 24 C3 C3 HC 79.995
6 7 25 C3 C3 HC 160.002
23 6 7 HC C3 C3 179.974
6 7 8 C3 C3 Car 120.001
6 7 24 C3 C3 HC 79.995
6 7 25 C3 C3 HC 160.002
7 6 9 C3 C3 C2 120.001
23 6 9 HC C3 C2 59.995
7 6 23 C3 C3 HC 179.974
9 6 23 C2 C3 HC 59.995
24 7 8 HC C3 Car 160.004
7 8 10 C3 Car Car 120.001
7 8 11 C3 Car Car 120.001
25 7 8 HC C3 Car 79.997
7 8 10 C3 Car Car 120.001
7 8 11 C3 Car Car 120.001
8 7 24 Car C3 HC 160.004
25 7 24 HC C3 HC 80.007
8 7 25 Car C3 HC 79.997
24 7 25 HC C3 HC 80.007
11 8 10 Car Car Car 119.999
8 10 13 Car Car Car 120.001
8 10 27 Car Car HC 119.998
10 8 11 Car Car Car 119.999
8 11 14 Car Car Car 120.001
8 11 28 Car Car HC 120.002
27 10 13 HC Car Car 120.002
10 13 17 Car Car Car 120.001
10 13 29 Car Car HC 120.002
13 10 27 Car Car HC 120.002
28 11 14 HC Car Car 119.997
11 14 17 Car Car Car 120.001
11 14 30 Car Car HC 119.997
14 11 28 Car Car HC 119.997
29 13 17 HC Car Car 119.998
13 17 33 Car Car HC 120.001
17 13 29 Car Car HC 119.998
30 14 17 HC Car Car 120.002
14 17 33 Car Car HC 120.001
17 14 30 Car Car HC 120.002
31 15 16 HC C3 Car 159.996
15 16 18 C3 Car Car 120.001
15 16 19 C3 Car Car 120.001
32 15 16 HC C3 Car 79.997
15 16 18 C3 Car Car 120.001
15 16 19 C3 Car Car 120.001
16 15 31 Car C3 HC 159.996
32 15 31 HC C3 HC 79.999
16 15 32 Car C3 HC 79.997
31 15 32 HC C3 HC 79.999
19 16 18 Car Car Car 119.999
16 18 20 Car Car Car 120.001
16 18 34 Car Car HC 120.002
18 16 19 Car Car Car 119.999
16 19 21 Car Car Car 120.001
16 19 35 Car Car HC 120.002
34 18 20 HC Car Car 119.997
18 20 22 Car Car Car 120.001
18 20 37 Car Car HC 119.997
20 18 34 Car Car HC 119.997
35 19 21 HC Car Car 119.997
19 21 22 Car Car Car 120.001
19 21 38 Car Car HC 119.997
21 19 35 Car Car HC 119.997
37 20 22 HC Car Car 120.002
20 22 39 Car Car HC 120.001
22 20 37 Car Car HC 120.002
38 21 22 HC Car Car 120.002
21 22 39 Car Car HC 120.001
22 21 38 Car Car HC 120.002
TORSION ANGLES
15 1 12 4 0.026
15 1 12 5 179.974
12 1 15 16 179.974
12 1 15 31 0.026
12 1 15 32 0.026
36 2 9 3 0.026
36 2 9 6 179.974
12 5 6 7 179.974
12 5 6 9 0.026
12 5 6 23 0.026
26 5 6 7 0.026
26 5 6 9 179.974
26 5 6 23 179.974
6 5 12 1 179.974
6 5 12 4 0.026
26 5 12 1 0.026
26 5 12 4 179.974
5 6 7 8 179.974
5 6 7 24 0.026
5 6 7 25 0.026
9 6 7 8 0.026
9 6 7 24 179.974
9 6 7 25 179.974
23 6 7 8 0.026
23 6 7 24 179.974
23 6 7 25 179.974
5 6 9 2 0.026
5 6 9 3 179.974
7 6 9 2 179.974
7 6 9 3 0.026
23 6 9 2 0.026
23 6 9 3 179.974
6 7 8 10 179.974
6 7 8 11 0.026
24 7 8 10 0.026
24 7 8 11 179.974
25 7 8 10 0.026
25 7 8 11 179.974
7 8 10 13 179.974
7 8 10 27 0.026
11 8 10 13 0.026
11 8 10 27 179.974
7 8 11 14 179.974
7 8 11 28 0.026
10 8 11 14 0.026
10 8 11 28 179.974
8 10 13 17 0.026
8 10 13 29 179.974
27 10 13 17 179.974
27 10 13 29 0.026
8 11 14 17 0.026
8 11 14 30 179.974
28 11 14 17 179.974
28 11 14 30 0.026
10 13 17 14 0.026
10 13 17 33 179.974
29 13 17 14 179.974
29 13 17 33 0.026
11 14 17 13 0.026
11 14 17 33 179.974
30 14 17 13 179.974
30 14 17 33 0.026
1 15 16 18 179.974
1 15 16 19 0.026
31 15 16 18 0.026
31 15 16 19 179.974
32 15 16 18 0.026
32 15 16 19 179.974
15 16 18 20 179.974
15 16 18 34 0.026
19 16 18 20 0.026
19 16 18 34 179.974
15 16 19 21 179.974
15 16 19 35 0.026
18 16 19 21 0.026
18 16 19 35 179.974
16 18 20 22 0.026
16 18 20 37 179.974
34 18 20 22 179.974
34 18 20 37 0.026
16 19 21 22 0.026
16 19 21 38 179.974
35 19 21 22 179.974
35 19 21 38 0.026
18 20 22 21 0.026
18 20 22 39 179.974
37 20 22 21 179.974
37 20 22 39 0.026
19 21 22 20 0.026
19 21 22 39 179.974
38 21 22 20 179.974
38 21 22 39 0.026
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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