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N-(1-Adamantyl)acetamide |
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ID: API-42746 CAS:880-52-4 Supplier:APIchem SMILES:O=C(NC12CC3CC(C2)CC(C1)C3)C ChemMol.com FORMULA: C12H19NO
MASS: 193.2854
EXACT MASS: 193.1466642
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
N 2 1.7320 0.0000
C 3 2.0000 1.0000 0.0000
C 4 2.6070 2.5872 1.6724 0.0000
C 5 3.7664 2.9651 2.0062 1.5881 0.0000
C 6 3.5482 2.5872 1.6724 1.6724 0.4587 0.0000
C 7 1.7324 1.7023 0.9656 0.9655 2.0723 1.9311
C 8 3.0414 1.9637 1.0863 1.6447 1.0453 0.6272
C 9 2.9655 1.7023 0.9656 1.9311 1.4081 0.9655
C 10 4.4928 3.3749 2.5550 2.5552 0.9831 0.9661
C 11 3.2509 2.7511 1.7511 0.8893 0.7036 0.8893
C 12 3.6869 3.3670 2.3699 1.1036 1.0235 1.3913
C 13 1.0000 1.0000 1.7320 2.9485 3.7245 3.4044
C 14 1.7320 1.7320 2.6457 3.9484 4.6517 4.2996
H 15 3.9647 3.1640 2.2089 1.7319 0.2038 0.6200
H 16 4.3255 3.5850 2.6219 1.9603 0.6200 1.0405
H 17 2.6484 2.9938 2.1682 0.6199 2.1347 2.2722
H 18 1.6158 2.1500 1.5626 1.0530 2.4985 2.4389
H 19 1.1305 1.3817 1.0529 1.5625 2.6378 2.4388
H 20 3.0664 1.6789 1.0837 2.1837 1.5987 1.1436
H 21 3.6290 2.3918 1.6387 2.1640 1.0496 0.6217
H 22 2.9224 1.3818 1.0530 2.4388 2.0151 1.5626
H 23 3.5545 2.1500 1.5626 2.4389 1.4976 1.0530
H 24 4.3044 3.8987 2.8991 1.7225 1.1764 1.6278
H 25 3.8209 3.7632 2.7897 1.2452 1.6424 2.0062
H 26 3.8693 3.2696 2.2788 1.4475 0.4863 0.9262
H 27 3.5226 3.2696 2.2788 0.9262 1.1222 1.4475
H 28 4.6428 3.3306 2.6482 2.9918 1.5028 1.3212
H 29 5.0338 3.9843 3.1359 2.9072 1.3366 1.4866
H 30 2.2900 0.6200 1.4158 3.0812 3.1971 2.7745
H 31 1.5200 2.1114 2.9083 4.0014 4.8943 4.5806
H 32 2.2901 2.2901 3.2380 4.5684 5.2401 4.8751
H 33 2.1114 1.5200 2.5121 3.9922 4.4824 4.0939
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.5681 0.0000
C 9 1.6724 0.3838 0.0000
C 10 2.8972 1.4693 1.6727 0.0000
C 11 1.5191 1.1451 1.5191 1.6827 0.0000
C 12 1.9776 1.7712 2.1515 1.9358 0.6458 0.0000
C 13 1.9830 2.8091 2.6132 4.2684 3.3645 3.9148
C 14 2.9829 3.6834 3.4343 5.1070 4.3384 4.9037
H 15 2.2637 1.2311 1.5840 0.9013 0.8428 1.0390
H 16 2.6046 1.6560 2.0059 1.0147 1.1068 1.0477
H 17 1.2920 2.2631 2.5392 3.1161 1.4336 1.4162
H 18 0.6200 2.1522 2.2855 3.3957 1.8548 2.1565
H 19 0.6200 1.9761 1.9724 3.3955 2.1271 2.5974
H 20 1.8778 0.6199 0.2554 1.7310 1.7643 2.3905
H 21 2.1871 0.6200 0.6978 0.9927 1.4792 2.0124
H 22 1.9725 1.0036 0.6200 2.1248 2.1271 2.7652
H 23 2.2855 0.7953 0.6200 1.3596 1.8548 2.4274
H 24 2.5880 2.1440 2.5260 1.8506 1.1503 0.6200
H 25 2.2091 2.3401 2.7119 2.5292 1.1951 0.6200
H 26 2.1384 1.4466 1.8263 1.3411 0.6200 0.5952
H 27 1.8263 1.7651 2.1384 2.0675 0.6200 0.1913
H 28 3.1718 1.6228 1.6897 0.6200 2.1645 2.5067
H 29 3.3844 2.0519 2.2830 0.6200 2.0185 2.0869
H 30 2.2582 2.1536 1.8176 3.4345 3.1078 3.7463
H 31 3.0528 3.9853 3.7802 5.4419 4.5033 5.0237
H 32 3.6029 4.2534 3.9847 5.6533 4.9475 5.5188
H 33 3.0406 3.4671 3.1731 4.8288 4.2582 4.8603
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
H 15 3.9282 4.8541 0.0000
H 16 4.3324 5.2676 0.4250 0.0000
H 17 3.1811 4.1691 2.2528 2.4115 0.0000
H 18 2.1696 3.1445 2.6728 2.9607 1.0408 0.0000
H 19 1.4120 2.4071 2.8353 3.1953 1.7721 0.7970
H 20 2.6330 3.4025 1.7620 2.1767 2.7895 2.4960
H 21 3.3110 4.1229 1.1626 1.5411 2.7816 2.7645
H 22 2.3717 3.0701 2.1820 2.5981 3.0217 2.5888
H 23 3.1175 3.8600 1.6184 1.9975 3.0579 2.8936
H 24 4.5012 5.4823 1.0787 0.8370 1.9811 2.7748
H 25 4.1917 5.1913 1.6444 1.5778 1.2632 2.2153
H 26 3.9471 4.9068 0.4505 0.5146 1.9017 2.4598
H 27 3.7813 4.7744 1.1662 1.2191 1.2256 1.9772
H 28 4.2854 5.0443 1.4696 1.6328 3.5840 3.7242
H 29 4.8608 5.7155 1.1757 1.0415 3.4127 3.8341
H 30 1.4157 1.8396 3.3848 3.8096 3.5373 2.7471
H 31 1.1766 0.6200 5.0981 5.4981 4.1314 3.0906
H 32 1.6200 0.6200 5.4414 5.8581 4.7842 3.7556
H 33 1.1766 0.6200 4.6802 5.1024 4.2969 3.3155
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.1252 0.0000
H 21 2.5865 0.7390 0.0000
H 22 2.0965 0.4221 1.1421 0.0000
H 23 2.5887 0.4917 0.4570 0.7970 0.0000
H 24 3.2078 2.7416 2.2247 3.1453 2.6741 0.0000
H 25 2.8066 2.9588 2.6256 3.3134 3.0312 0.8600
H 26 2.7434 2.0379 1.5335 2.4444 1.9772 0.7048
H 27 2.4444 2.3842 2.0622 2.7435 2.4598 0.7982
H 28 3.5979 1.6544 1.0146 1.9780 1.1843 2.4665
H 29 3.9189 2.3501 1.6113 2.7447 1.9748 1.8111
H 30 1.9943 1.7063 2.4447 1.3138 2.1070 4.2307
H 31 2.4398 3.7839 4.4776 3.4905 4.2605 5.6242
H 32 3.0257 3.9320 4.6631 3.5758 4.3722 6.0937
H 33 2.5307 3.0991 3.8361 2.7269 3.5237 5.4082
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 1.1942 0.0000
H 27 0.5756 0.7400 0.0000
H 28 3.1139 1.9197 2.6217 0.0000
H 29 2.6114 1.5207 2.2526 1.0214 0.0000
H 30 4.1986 3.5625 3.6723 3.2771 4.0543 0.0000
H 31 5.2432 5.0984 4.8780 5.4382 6.0365 2.3470
H 32 5.8112 5.5090 5.3915 5.5533 6.2671 2.2900
H 33 5.2132 4.7884 4.7502 4.6994 5.4464 1.4244
H 31 H 32 H 33
---------------------------------
H 31 0.0000
H 32 0.8768 0.0000
H 33 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.2761069924
N 2 -0.3099658207
C 3 0.0353207340
C 4 -0.0386054040
C 5 -0.0386054040
C 6 -0.0386054040
C 7 -0.0287304377
C 8 -0.0287304377
C 9 -0.0287304377
C 10 -0.0472113993
C 11 -0.0472113993
C 12 -0.0472113993
C 13 0.2103343801
C 14 0.0121623057
H 15 0.0301613242
H 16 0.0301613242
H 17 0.0301613242
H 18 0.0288486458
H 19 0.0288486458
H 20 0.0288486458
H 21 0.0288486458
H 22 0.0288486458
H 23 0.0288486458
H 24 0.0270609483
H 25 0.0270609483
H 26 0.0270609483
H 27 0.0270609483
H 28 0.0270609483
H 29 0.0270609483
H 30 0.1492160276
H 31 0.0322465172
H 32 0.0322465172
H 33 0.0322465172
BOND ANGLES
13 2 3 C2 Nam C3 120.001
2 3 7 Nam C3 C3 120.001
2 3 8 Nam C3 C3 140.491
2 3 9 Nam C3 C3 120.001
30 2 3 HC Nam C3 120.002
2 3 7 Nam C3 C3 120.001
2 3 8 Nam C3 C3 140.491
2 3 9 Nam C3 C3 120.001
3 2 13 C3 Nam C2 120.001
2 13 14 Nam C2 C3 120.001
30 2 13 HC Nam C2 119.998
2 13 14 Nam C2 C3 120.001
3 2 30 C3 Nam HC 120.002
13 2 30 C2 Nam HC 119.998
8 3 7 C3 C3 C3 99.508
3 7 18 C3 C3 HC 159.993
3 7 19 C3 C3 HC 79.995
9 3 7 C3 C3 C3 119.998
3 7 18 C3 C3 HC 159.993
3 7 19 C3 C3 HC 79.995
7 3 8 C3 C3 C3 99.508
3 8 20 C3 C3 HC 73.168
3 8 21 C3 C3 HC 146.339
9 3 8 C3 C3 C3 20.490
3 8 20 C3 C3 HC 73.168
3 8 21 C3 C3 HC 146.339
7 3 9 C3 C3 C3 119.998
3 9 22 C3 C3 HC 80.003
3 9 23 C3 C3 HC 159.993
8 3 9 C3 C3 C3 20.490
3 9 22 C3 C3 HC 80.003
3 9 23 C3 C3 HC 159.993
11 4 7 C3 C3 C3 109.906
4 7 18 C3 C3 HC 80.006
4 7 19 C3 C3 HC 160.004
12 4 7 C3 C3 C3 145.720
4 7 18 C3 C3 HC 80.006
4 7 19 C3 C3 HC 160.004
17 4 7 HC C3 C3 107.140
4 7 18 C3 C3 HC 80.006
4 7 19 C3 C3 HC 160.004
7 4 11 C3 C3 C3 109.906
4 11 26 C3 C3 HC 146.545
4 11 27 C3 C3 HC 73.267
12 4 11 C3 C3 C3 35.814
4 11 26 C3 C3 HC 146.545
4 11 27 C3 C3 HC 73.267
17 4 11 HC C3 C3 142.954
4 11 26 C3 C3 HC 146.545
4 11 27 C3 C3 HC 73.267
7 4 12 C3 C3 C3 145.720
4 12 24 C3 C3 HC 175.655
4 12 25 C3 C3 HC 87.836
11 4 12 C3 C3 C3 35.814
4 12 24 C3 C3 HC 175.655
4 12 25 C3 C3 HC 87.836
17 4 12 HC C3 C3 107.140
4 12 24 C3 C3 HC 175.655
4 12 25 C3 C3 HC 87.836
7 4 17 C3 C3 HC 107.140
11 4 17 C3 C3 HC 142.954
12 4 17 C3 C3 HC 107.140
10 5 8 C3 C3 C3 92.781
5 8 20 C3 C3 HC 146.341
5 8 21 C3 C3 HC 73.170
12 5 8 C3 C3 C3 117.764
5 8 20 C3 C3 HC 146.341
5 8 21 C3 C3 HC 73.170
16 5 8 HC C3 C3 167.508
5 8 20 C3 C3 HC 146.341
5 8 21 C3 C3 HC 73.170
8 5 10 C3 C3 C3 92.781
5 10 28 C3 C3 HC 138.130
5 10 29 C3 C3 HC 110.939
12 5 10 C3 C3 C3 149.455
5 10 28 C3 C3 HC 138.130
5 10 29 C3 C3 HC 110.939
16 5 10 HC C3 C3 74.727
5 10 28 C3 C3 HC 138.130
5 10 29 C3 C3 HC 110.939
8 5 12 C3 C3 C3 117.764
5 12 24 C3 C3 HC 87.829
5 12 25 C3 C3 HC 175.648
10 5 12 C3 C3 C3 149.455
5 12 24 C3 C3 HC 87.829
5 12 25 C3 C3 HC 175.648
16 5 12 HC C3 C3 74.727
5 12 24 C3 C3 HC 87.829
5 12 25 C3 C3 HC 175.648
8 5 16 C3 C3 HC 167.508
10 5 16 C3 C3 HC 74.727
12 5 16 C3 C3 HC 74.727
10 6 9 C3 C3 C3 119.983
6 9 22 C3 C3 HC 159.996
6 9 23 C3 C3 HC 80.006
11 6 9 C3 C3 C3 109.906
6 9 22 C3 C3 HC 159.996
6 9 23 C3 C3 HC 80.006
15 6 9 HC C3 C3 174.966
6 9 22 C3 C3 HC 159.996
6 9 23 C3 C3 HC 80.006
9 6 10 C3 C3 C3 119.983
6 10 28 C3 C3 HC 110.928
6 10 29 C3 C3 HC 138.141
11 6 10 C3 C3 C3 130.111
6 10 28 C3 C3 HC 110.928
6 10 29 C3 C3 HC 138.141
15 6 10 HC C3 C3 65.051
6 10 28 C3 C3 HC 110.928
6 10 29 C3 C3 HC 138.141
9 6 11 C3 C3 C3 109.906
6 11 26 C3 C3 HC 73.267
6 11 27 C3 C3 HC 146.545
10 6 11 C3 C3 C3 130.111
6 11 26 C3 C3 HC 73.267
6 11 27 C3 C3 HC 146.545
15 6 11 HC C3 C3 65.060
6 11 26 C3 C3 HC 73.267
6 11 27 C3 C3 HC 146.545
9 6 15 C3 C3 HC 174.966
10 6 15 C3 C3 HC 65.051
11 6 15 C3 C3 HC 65.060
19 7 18 HC C3 HC 79.998
18 7 19 HC C3 HC 79.998
21 8 20 HC C3 HC 73.171
20 8 21 HC C3 HC 73.171
23 9 22 HC C3 HC 79.990
22 9 23 HC C3 HC 79.990
29 10 28 HC C3 HC 110.931
28 10 29 HC C3 HC 110.931
27 11 26 HC C3 HC 73.278
26 11 27 HC C3 HC 73.278
25 12 24 HC C3 HC 87.819
24 12 25 HC C3 HC 87.819
32 14 31 HC C3 HC 90.000
33 14 31 HC C3 HC 179.974
31 14 32 HC C3 HC 90.000
33 14 32 HC C3 HC 90.000
31 14 33 HC C3 HC 179.974
32 14 33 HC C3 HC 90.000
TORSION ANGLES
13 2 3 7 0.026
13 2 3 8 179.974
13 2 3 9 179.974
30 2 3 7 179.974
30 2 3 8 0.026
30 2 3 9 0.026
3 2 13 1 0.026
3 2 13 14 179.974
30 2 13 1 179.974
30 2 13 14 0.026
2 3 7 4 179.974
2 3 7 18 0.026
2 3 7 19 0.026
8 3 7 4 0.026
8 3 7 18 179.974
8 3 7 19 179.974
9 3 7 4 0.026
9 3 7 18 179.974
9 3 7 19 179.974
2 3 8 5 179.974
2 3 8 20 0.026
2 3 8 21 0.026
7 3 8 5 0.026
7 3 8 20 179.974
7 3 8 21 179.974
9 3 8 5 179.974
9 3 8 20 0.026
9 3 8 21 0.026
2 3 9 6 179.974
2 3 9 22 0.026
2 3 9 23 0.026
7 3 9 6 0.026
7 3 9 22 179.974
7 3 9 23 179.974
8 3 9 6 0.026
8 3 9 22 179.974
8 3 9 23 179.974
11 4 7 3 0.026
11 4 7 18 179.974
11 4 7 19 179.974
12 4 7 3 0.026
12 4 7 18 179.974
12 4 7 19 179.974
17 4 7 3 179.974
17 4 7 18 0.026
17 4 7 19 0.026
7 4 11 6 0.026
7 4 11 26 179.974
7 4 11 27 179.974
12 4 11 6 179.974
12 4 11 26 0.026
12 4 11 27 0.026
17 4 11 6 179.974
17 4 11 26 0.026
17 4 11 27 0.026
7 4 12 5 0.026
7 4 12 24 179.974
7 4 12 25 179.974
11 4 12 5 0.026
11 4 12 24 179.974
11 4 12 25 179.974
17 4 12 5 179.974
17 4 12 24 0.026
17 4 12 25 0.026
10 5 8 3 179.974
10 5 8 20 0.026
10 5 8 21 0.026
12 5 8 3 0.026
12 5 8 20 179.974
12 5 8 21 179.974
16 5 8 3 179.974
16 5 8 20 0.026
16 5 8 21 0.026
8 5 10 6 0.026
8 5 10 28 0.026
8 5 10 29 179.974
12 5 10 6 179.974
12 5 10 28 179.974
12 5 10 29 0.026
16 5 10 6 179.974
16 5 10 28 179.974
16 5 10 29 0.026
8 5 12 4 0.026
8 5 12 24 179.974
8 5 12 25 179.974
10 5 12 4 179.974
10 5 12 24 0.026
10 5 12 25 0.026
16 5 12 4 179.974
16 5 12 24 0.026
16 5 12 25 0.026
10 6 9 3 179.974
10 6 9 22 0.026
10 6 9 23 0.026
11 6 9 3 0.026
11 6 9 22 179.974
11 6 9 23 179.974
15 6 9 3 0.026
15 6 9 22 179.974
15 6 9 23 179.974
9 6 10 5 179.974
9 6 10 28 0.026
9 6 10 29 179.974
11 6 10 5 0.026
11 6 10 28 179.974
11 6 10 29 0.026
15 6 10 5 0.026
15 6 10 28 179.974
15 6 10 29 0.026
9 6 11 4 0.026
9 6 11 26 179.974
9 6 11 27 179.974
10 6 11 4 179.974
10 6 11 26 0.026
10 6 11 27 0.026
15 6 11 4 179.974
15 6 11 26 0.026
15 6 11 27 0.026
1 13 14 31 0.026
1 13 14 32 180.000
1 13 14 33 179.974
2 13 14 31 179.974
2 13 14 32 180.000
2 13 14 33 0.026
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