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Cbz-N'-nitro-L-arginine |
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ID: API-45512 CAS:2304-98-5 Supplier:APIchem SMILES:O(C(=O)NC(CCC/N=C(/N[N+](=O)[O-])N)C(=O)O)Cc1ccccc1 ChemMol.com FORMULA: C14H19N5O6
MASS: 353.3306
EXACT MASS: 353.1335334
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 4.3589 0.0000
O 3 3.6056 1.7320 0.0000
O 4 1.7320 3.6056 3.6055 0.0000
O 5 8.8882 6.2450 7.9373 7.2111 0.0000
O 6 7.8102 6.0000 7.5499 6.0828 1.7320 0.0000
N 7 1.7320 2.6458 2.0000 1.7320 7.8102 7.0000
N 8 5.5678 3.0000 4.5826 4.0000 3.4641 3.0000
N 9 7.2111 4.5827 6.2450 5.5678 1.7320 1.7320
N 10 6.0828 4.5826 6.0000 4.3589 3.0000 1.7320
N 11 7.9373 5.5678 7.2111 6.2450 1.0000 1.0000
C 12 3.0000 2.0000 2.6458 1.7320 6.0828 5.2915
C 13 2.6457 1.7321 1.7321 2.0000 6.9282 6.2450
C 14 4.0000 1.7321 3.0000 2.6457 5.1962 4.5826
C 15 4.5826 2.6458 4.0000 3.0000 4.3589 3.6056
C 16 3.4641 1.0000 1.0000 3.0000 7.0000 6.5575
C 17 1.0000 3.4641 3.0000 1.0000 7.9373 6.9282
C 18 1.0000 5.1962 4.5826 2.0000 9.1652 7.9373
C 19 1.7320 6.0828 5.2915 3.0000 10.1489 8.8882
C 20 6.2450 4.0001 5.5678 4.5826 2.6457 2.0000
C 21 2.0000 6.2450 5.1962 3.6055 10.8167 9.6437
C 22 2.6458 6.9283 6.2450 3.6056 10.5357 9.1651
C 23 3.0000 7.2111 6.0828 4.5826 11.7898 10.5830
C 24 3.4641 7.8103 7.0000 4.5826 11.5326 10.1489
C 25 3.6055 7.9373 6.9282 5.0000 12.1244 10.8167
H 26 3.1671 2.5069 3.2657 1.6279 5.7469 4.8262
H 27 2.4267 2.5069 2.8114 1.1266 6.5338 5.6192
H 28 2.6009 1.8397 1.2347 2.3716 7.4716 6.8429
H 29 3.9399 1.1267 2.4267 2.8113 5.6149 5.1245
H 30 4.5875 1.6278 3.1671 3.2657 4.8211 4.3998
H 31 4.8385 3.2657 4.5875 3.1671 4.0506 3.1102
H 32 4.0630 2.8114 3.9400 2.4267 4.8281 3.8981
H 33 1.8397 2.8292 1.7732 2.2901 8.3334 7.5792
H 34 1.0813 4.8211 4.3998 1.4332 8.5535 7.3173
H 35 1.5968 5.6149 5.1245 2.1944 9.1765 7.8630
H 36 4.8708 0.6200 1.8397 4.2100 6.4222 6.3328
H 37 1.7732 5.8142 4.6695 3.4849 10.6613 9.5668
H 38 2.8292 6.9559 6.4222 3.4849 10.1953 8.7718
H 39 3.3533 7.4071 6.1648 5.0104 12.2190 11.0591
H 40 4.0130 8.3334 7.5792 5.0104 11.8146 10.3790
H 41 4.2100 8.5255 7.4716 5.6200 12.7383 11.4195
H 42 7.4070 4.4187 6.1257 5.8193 1.8397 2.2901
H 43 6.6018 5.1928 6.6200 4.8708 2.7431 1.2347
H 44 5.5285 4.4187 5.7153 3.7980 3.6200 2.2901
N 7 N 8 N 9 N 10 N 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 4.3589 0.0000
N 9 6.0828 1.7321 0.0000
N 10 5.2915 1.7321 1.7320 0.0000
N 11 6.9282 2.6458 1.0000 2.0000 0.0000
C 12 1.7320 2.6457 4.3589 3.6056 5.1962 0.0000
C 13 1.0000 3.4641 5.1962 4.5826 6.0828 1.0000
C 14 2.6457 1.7320 3.4641 3.0000 4.3589 1.0000
C 15 3.4641 1.0000 2.6458 2.0000 3.4641 1.7320
C 16 1.7321 3.6056 5.2916 5.0001 6.2450 1.7321
C 17 1.0000 4.5826 6.2450 5.1962 7.0000 2.0000
C 18 2.6457 6.0000 7.5498 6.2450 8.1854 3.6055
C 19 3.4641 7.0000 8.5440 7.2111 9.1652 4.5826
C 20 5.1962 1.0001 1.0000 1.0000 1.7320 3.4641
C 21 3.6055 7.5498 9.1652 7.9373 9.8489 5.0000
C 22 4.3589 7.5498 9.0000 7.5498 9.5394 5.2915
C 23 4.5826 8.5440 10.1489 8.8882 10.8167 6.0000
C 24 5.1962 8.5440 10.0000 8.5440 10.5357 6.2450
C 25 5.2915 9.0000 10.5357 9.1652 11.1355 6.5574
H 26 2.1829 2.4059 4.0506 3.1102 4.8210 0.6200
H 27 1.4156 3.1512 4.8281 3.8981 5.6148 0.6200
H 28 0.8743 4.0130 5.7415 5.1928 6.6487 1.6200
H 29 2.4059 2.1829 3.8918 3.5889 4.8282 1.0812
H 30 3.1512 1.4156 3.1022 2.9562 4.0507 1.5967
H 31 3.8917 1.0812 2.4059 1.4332 3.1021 2.1829
H 32 3.1022 1.5967 3.1512 2.1943 3.8917 1.4156
H 33 0.6201 4.8708 6.6019 5.8809 7.4716 2.2901
H 34 2.4059 5.4216 6.9482 5.6266 7.5715 3.1102
H 35 3.1512 6.1381 7.6120 6.2098 8.1849 3.8982
H 36 3.1408 3.3533 4.8213 5.0105 5.8193 2.6200
H 37 3.2069 7.3256 8.9813 7.8437 9.7100 4.7206
H 38 4.4726 7.3256 8.7066 7.1975 9.1959 5.2100
H 39 4.8212 8.9210 10.5567 9.3512 11.2554 6.3328
H 40 5.7415 8.9210 10.3240 8.8161 10.8150 6.7056
H 41 5.8808 9.6200 11.1537 9.7747 11.7484 7.1725
H 42 6.1648 1.8397 0.6201 2.2901 1.4158 4.4726
H 43 5.8808 2.2901 1.8396 0.6200 1.7732 4.2100
H 44 4.8399 1.8397 2.2901 0.6200 2.6200 3.2069
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7320 0.0000
C 15 2.6457 1.0000 0.0000
C 16 1.0001 2.0000 3.0000 0.0000
C 17 1.7320 3.0000 3.6055 2.6458 0.0000
C 18 3.4641 4.5826 5.0000 4.3589 1.7320 0.0000
C 19 4.3589 5.5678 6.0000 5.1962 2.6457 1.0000
C 20 4.3589 2.6458 1.7321 4.5827 5.2915 6.5574
C 21 4.5826 6.0000 6.5574 5.2915 3.0000 1.7320
C 22 5.1962 6.2450 6.5574 6.0828 3.4641 1.7321
C 23 5.5678 7.0000 7.5498 6.2450 4.0000 2.6457
C 24 6.0828 7.2111 7.5498 6.9283 4.3589 2.6458
C 25 6.2450 7.5498 8.0000 7.0000 4.5826 3.0000
H 26 1.5968 1.0812 1.4155 2.3452 2.1944 3.6167
H 27 1.0813 1.5967 2.1828 2.0296 1.4332 2.9898
H 28 0.6201 2.2901 3.2380 0.8743 1.8397 3.5192
H 29 1.4155 0.6200 1.5968 1.4332 2.9561 4.6339
H 30 2.1828 0.6200 1.0813 2.1943 3.5889 5.1957
H 31 3.1512 1.5968 0.6200 3.5889 3.8982 5.1441
H 32 2.4059 1.0813 0.6200 2.9562 3.1102 4.4225
H 33 1.4158 3.1408 4.0130 1.8397 1.4158 2.8292
H 34 3.1022 4.0630 4.4225 4.0507 1.4156 0.6200
H 35 3.8917 4.8385 5.1441 4.8282 2.1829 0.6200
H 36 2.2901 2.2901 3.1408 1.4158 4.0130 5.7415
H 37 4.2029 5.7153 6.3470 4.8399 2.7431 1.8396
H 38 5.2330 6.1257 6.3470 6.1648 3.5192 1.8397
H 39 5.8193 7.3297 7.9350 6.4222 4.3433 3.1407
H 40 6.6018 7.6540 7.9350 7.4716 4.8708 3.1408
H 41 6.8428 8.1660 8.6200 7.5792 5.1927 3.6200
H 42 5.2330 3.5191 2.8292 5.2100 6.4222 7.8169
H 43 5.1927 3.6200 2.6200 5.6200 5.7415 6.7056
H 44 4.2029 2.7431 1.7733 4.7207 4.6695 5.6520
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 7.5498 0.0000
C 21 1.0000 8.1854 0.0000
C 22 1.0001 8.0000 1.7321 0.0000
C 23 1.7320 9.1652 1.0000 2.0000 0.0000
C 24 1.7321 9.0000 2.0000 1.0000 1.7321 0.0000
C 25 2.0000 9.5394 1.7320 1.7321 1.0000 1.0001
H 26 4.6148 3.1021 5.1441 5.2294 6.1381 6.2098
H 27 3.9716 3.8917 4.4225 4.6716 5.4216 5.6266
H 28 4.3318 4.9341 4.4187 5.2331 5.3763 6.0634
H 29 5.5908 3.1513 5.9239 6.3409 6.9193 7.2796
H 30 6.1774 2.4060 6.5860 6.8637 7.5856 7.8279
H 31 6.1381 1.4155 6.7707 6.6126 7.7497 7.6120
H 32 5.4216 2.1829 6.0148 5.9534 7.0009 6.9482
H 33 3.5192 5.7415 3.4849 4.4727 4.4187 5.2331
H 34 1.5967 5.9534 2.3451 2.1829 3.2657 3.1512
H 35 1.0812 6.6126 2.0295 1.4155 2.8113 2.4059
H 36 6.6018 4.3434 6.7056 7.4716 7.6540 8.3334
H 37 1.4157 8.0178 0.6200 2.2901 1.4158 2.6200
H 38 1.4158 7.7087 2.2901 0.6200 2.6200 1.4158
H 39 2.2900 9.5825 1.4158 2.6200 0.6200 2.2901
H 40 2.2901 9.3255 2.6200 1.4158 2.2901 0.6200
H 41 2.6200 10.1570 2.2901 2.2901 1.4158 1.4158
H 42 8.8161 1.4158 9.3864 9.3255 10.3790 10.3240
H 43 7.6540 1.4157 8.4157 7.9350 9.3512 8.9210
H 44 6.6109 1.4158 7.3542 6.9343 8.2973 7.9274
C 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
H 26 6.6126 0.0000
H 27 5.9534 0.7971 0.0000
H 28 6.1257 2.2129 1.6310 0.0000
H 29 7.5383 1.4515 1.6888 1.8777 0.0000
H 30 8.1542 1.6888 2.2064 2.6726 0.7971 0.0000
H 31 8.1307 1.7320 2.5291 3.7600 2.2064 1.6889
H 32 7.4204 0.9350 1.7320 3.0232 1.6889 1.4516
H 33 5.2100 2.7807 2.0286 1.0000 2.8161 3.5955
H 34 3.5889 3.0610 2.4902 3.2553 4.1672 4.6813
H 35 2.9561 3.8150 3.2787 4.0149 4.9605 5.4581
H 36 8.4157 3.1205 3.1205 2.2901 1.7102 2.0749
H 37 2.2900 4.9330 4.1751 3.9755 5.5828 6.2810
H 38 2.2901 5.0762 4.5936 5.3421 6.2813 6.7455
H 39 1.4157 6.5195 5.7762 5.5678 7.2027 7.8993
H 40 1.4158 6.6285 6.0856 6.6131 7.7566 8.2734
H 41 0.6200 7.2322 6.5700 6.7056 8.1472 8.7691
H 42 10.8150 4.2428 4.9904 5.7415 3.8654 3.0690
H 43 9.5825 3.6980 4.4781 5.8050 4.2080 3.5651
H 44 8.5571 2.6629 3.4289 4.8213 3.3573 2.8259
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7971 0.0000
H 33 4.4691 3.6871 0.0000
H 34 4.5426 3.8348 2.7170 0.0000
H 35 5.2154 4.5426 3.3947 0.7971 0.0000
H 36 3.7574 3.3700 3.2380 5.3920 6.1817 0.0000
H 37 6.6117 5.8353 3.0074 2.3980 2.2859 6.2450
H 38 6.3474 5.7325 4.6667 2.1355 1.3414 7.5229
H 39 8.1697 7.4056 4.5826 3.7574 3.3700 7.8144
H 40 7.9573 7.3249 5.8081 3.5955 2.8161 8.8689
H 41 8.7490 8.0402 5.7745 4.2079 3.5650 8.9941
H 42 2.7169 3.3946 6.6486 7.2283 7.9227 4.5826
H 43 2.0484 2.7951 6.4759 6.0856 6.6285 5.6083
H 44 1.1541 1.7992 5.4429 5.0324 5.6011 4.9004
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 2.8059 0.0000
H 39 1.6200 3.2400 0.0000
H 40 3.2400 1.6200 2.8059 0.0000
H 41 2.8059 2.8059 1.6199 1.6200 0.0000
H 42 9.1651 9.0638 10.7603 10.6742 11.4347 0.0000
H 43 8.3506 7.5498 9.8314 9.1610 10.1859 2.4522
H 44 7.2796 6.5782 8.7695 8.1966 9.1652 2.8059
H 43 H 44
----------------------
H 43 0.0000
H 44 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.4456230906
O 2 -0.4793262828
O 3 -0.2489128417
O 4 -0.2264566802
O 5 -0.5417194277
O 6 0.0836599947
N 7 -0.2679085441
N 8 -0.1090297334
N 9 0.0247226181
N 10 -0.2846450832
N 11 0.2321245845
C 12 -0.0210299896
C 13 0.1231602308
C 14 -0.0164429915
C 15 0.1049374816
C 16 0.3253562462
C 17 0.4012350816
C 18 0.1191103861
C 19 -0.0102519678
C 20 0.4401090655
C 21 -0.0553572466
C 22 -0.0553572466
C 23 -0.0613951753
C 24 -0.0613951753
C 25 -0.0617390150
H 26 0.0289433024
H 27 0.0289433024
H 28 0.0615199709
H 29 0.0297517184
H 30 0.0297517184
H 31 0.0692840060
H 32 0.0692840060
H 33 0.1528458578
H 34 0.0749159993
H 35 0.0749159993
H 36 0.2951129843
H 37 0.0621359049
H 38 0.0621359049
H 39 0.0617677771
H 40 0.0617677771
H 41 0.0617583660
H 42 0.3476986051
H 43 0.2548208010
H 44 0.2548208010
BOND ANGLES
18 1 17 C3 O3 C2 120.001
17 1 18 C2 O3 C3 120.001
1 18 19 O3 C3 Car 120.001
1 18 34 O3 C3 HC 80.004
1 18 35 O3 C3 HC 160.002
36 2 16 HO O3 C2 120.002
16 2 36 C2 O3 HO 120.002
17 7 13 C2 Nam C3 120.001
7 13 16 Nam C3 C2 119.998
7 13 28 Nam C3 HC 60.003
33 7 13 HC Nam C3 119.997
7 13 16 Nam C3 C2 119.998
7 13 28 Nam C3 HC 60.003
13 7 17 C3 Nam C2 120.001
33 7 17 HC Nam C2 120.002
13 7 33 C3 Nam HC 119.997
17 7 33 C2 Nam HC 120.002
20 8 15 C+ Ng+ C3 119.998
8 15 31 Ng+ C3 HC 79.997
8 15 32 Ng+ C3 HC 159.996
15 8 20 C3 Ng+ C+ 119.998
20 9 11 C+ Ng+ Ntr 120.001
42 9 11 HC Ng+ Ntr 120.002
11 9 20 Ntr Ng+ C+ 120.001
42 9 20 HC Ng+ C+ 119.997
11 9 42 Ntr Ng+ HC 120.002
20 9 42 C+ Ng+ HC 119.997
43 10 20 HC Ng+ C+ 119.998
44 10 20 HC Ng+ C+ 120.001
20 10 43 C+ Ng+ HC 119.998
44 10 43 HC Ng+ HC 120.002
20 10 44 C+ Ng+ HC 120.001
43 10 44 HC Ng+ HC 120.002
14 12 13 C3 C3 C3 120.001
12 13 16 C3 C3 C2 120.001
12 13 28 C3 C3 HC 179.974
26 12 13 HC C3 C3 160.002
12 13 16 C3 C3 C2 120.001
12 13 28 C3 C3 HC 179.974
27 12 13 HC C3 C3 80.004
12 13 16 C3 C3 C2 120.001
12 13 28 C3 C3 HC 179.974
13 12 14 C3 C3 C3 120.001
12 14 15 C3 C3 C3 120.001
12 14 29 C3 C3 HC 79.997
12 14 30 C3 C3 HC 159.996
26 12 14 HC C3 C3 79.997
12 14 15 C3 C3 C3 120.001
12 14 29 C3 C3 HC 79.997
12 14 30 C3 C3 HC 159.996
27 12 14 HC C3 C3 159.996
12 14 15 C3 C3 C3 120.001
12 14 29 C3 C3 HC 79.997
12 14 30 C3 C3 HC 159.996
13 12 26 C3 C3 HC 160.002
14 12 26 C3 C3 HC 79.997
27 12 26 HC C3 HC 79.999
13 12 27 C3 C3 HC 80.004
14 12 27 C3 C3 HC 159.996
26 12 27 HC C3 HC 79.999
28 13 16 HC C3 C2 59.995
16 13 28 C2 C3 HC 59.995
29 14 15 HC C3 C3 160.002
14 15 31 C3 C3 HC 160.002
14 15 32 C3 C3 HC 80.004
30 14 15 HC C3 C3 80.004
14 15 31 C3 C3 HC 160.002
14 15 32 C3 C3 HC 80.004
15 14 29 C3 C3 HC 160.002
30 14 29 HC C3 HC 79.999
15 14 30 C3 C3 HC 80.004
29 14 30 HC C3 HC 79.999
32 15 31 HC C3 HC 79.999
31 15 32 HC C3 HC 79.999
34 18 19 HC C3 Car 159.996
18 19 21 C3 Car Car 120.001
18 19 22 C3 Car Car 119.998
35 18 19 HC C3 Car 79.997
18 19 21 C3 Car Car 120.001
18 19 22 C3 Car Car 119.998
19 18 34 Car C3 HC 159.996
35 18 34 HC C3 HC 79.999
19 18 35 Car C3 HC 79.997
34 18 35 HC C3 HC 79.999
22 19 21 Car Car Car 120.001
19 21 23 Car Car Car 120.001
19 21 37 Car Car HC 119.998
21 19 22 Car Car Car 120.001
19 22 24 Car Car Car 119.998
19 22 38 Car Car HC 120.000
37 21 23 HC Car Car 120.002
21 23 25 Car Car Car 120.001
21 23 39 Car Car HC 120.002
23 21 37 Car Car HC 120.002
38 22 24 HC Car Car 120.002
22 24 25 Car Car Car 119.998
22 24 40 Car Car HC 120.002
24 22 38 Car Car HC 120.002
39 23 25 HC Car Car 119.998
23 25 41 Car Car HC 120.001
25 23 39 Car Car HC 119.998
40 24 25 HC Car Car 120.000
24 25 41 Car Car HC 119.998
25 24 40 Car Car HC 120.000
TORSION ANGLES
18 1 17 4 0.026
18 1 17 7 179.974
17 1 18 19 179.974
17 1 18 34 0.026
17 1 18 35 0.026
36 2 16 3 0.026
36 2 16 13 179.974
17 7 13 12 0.026
17 7 13 16 179.974
17 7 13 28 179.974
33 7 13 12 179.974
33 7 13 16 0.026
33 7 13 28 0.026
13 7 17 1 179.974
13 7 17 4 0.026
33 7 17 1 0.026
33 7 17 4 179.974
20 8 15 14 179.974
20 8 15 31 0.026
20 8 15 32 0.026
15 8 20 9 179.974
15 8 20 10 0.026
20 9 11 5 179.974
20 9 11 6 0.026
42 9 11 5 0.026
42 9 11 6 179.974
11 9 20 8 179.974
11 9 20 10 0.026
42 9 20 8 0.026
42 9 20 10 179.974
43 10 20 8 179.974
43 10 20 9 0.026
44 10 20 8 0.026
44 10 20 9 179.974
14 12 13 7 179.974
14 12 13 16 0.026
14 12 13 28 0.026
26 12 13 7 0.026
26 12 13 16 179.974
26 12 13 28 179.974
27 12 13 7 0.026
27 12 13 16 179.974
27 12 13 28 179.974
13 12 14 15 179.974
13 12 14 29 0.026
13 12 14 30 0.026
26 12 14 15 0.026
26 12 14 29 179.974
26 12 14 30 179.974
27 12 14 15 0.026
27 12 14 29 179.974
27 12 14 30 179.974
7 13 16 2 179.974
7 13 16 3 0.026
12 13 16 2 0.026
12 13 16 3 179.974
28 13 16 2 179.974
28 13 16 3 0.026
12 14 15 8 179.974
12 14 15 31 0.026
12 14 15 32 0.026
29 14 15 8 0.026
29 14 15 31 179.974
29 14 15 32 179.974
30 14 15 8 0.026
30 14 15 31 179.974
30 14 15 32 179.974
1 18 19 21 0.026
1 18 19 22 179.974
34 18 19 21 179.974
34 18 19 22 0.026
35 18 19 21 179.974
35 18 19 22 0.026
18 19 21 23 179.974
18 19 21 37 0.026
22 19 21 23 0.026
22 19 21 37 179.974
18 19 22 24 179.974
18 19 22 38 0.026
21 19 22 24 0.026
21 19 22 38 179.974
19 21 23 25 0.026
19 21 23 39 179.974
37 21 23 25 179.974
37 21 23 39 0.026
19 22 24 25 0.026
19 22 24 40 179.974
38 22 24 25 179.974
38 22 24 40 0.026
21 23 25 24 0.026
21 23 25 41 179.974
39 23 25 24 179.974
39 23 25 41 0.026
22 24 25 23 0.026
22 24 25 41 179.974
40 24 25 23 179.974
40 24 25 41 0.026
CHIRAL ATOMS
C 13 is chiral: counterclockwise
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