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3-Pyrrolidineethanol |
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ID: API-42878 CAS:931-44-2 Supplier:APIchem SMILES:OCCC1CCNC1 ChemMol.com FORMULA: C6H13NO
MASS: 115.1735
EXACT MASS: 115.0997140
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 4.2636 0.0000
C 3 2.6458 1.6180 0.0000
C 4 3.0883 1.6180 1.0000 0.0000
C 5 3.5128 1.0000 0.9999 1.6180 0.0000
C 6 4.0553 1.0000 1.6180 0.9999 1.6180 0.0000
C 7 1.7321 2.5876 1.0000 1.7820 1.7819 2.5876
C 8 0.9999 3.3318 1.7321 2.0886 2.6767 3.0608
H 9 2.6654 1.9419 0.8501 1.8444 0.9751 2.2991
H 10 2.5634 2.1989 1.1202 0.6200 2.0014 1.6116
H 11 3.3785 2.0013 1.6116 0.6199 2.1988 1.1201
H 12 4.0224 1.1202 1.6116 2.1989 0.6201 2.0014
H 13 3.2322 1.6116 1.1201 2.0014 0.6200 2.1989
H 14 4.1746 1.6116 2.0014 1.1201 2.1989 0.6200
H 15 4.6753 1.1202 2.1989 1.6116 2.0014 0.6201
H 16 2.1828 2.4337 1.0813 2.0509 1.4934 2.6728
H 17 1.4156 3.1347 1.5967 2.3986 2.2509 3.2016
H 18 4.8590 0.6200 2.2159 2.2159 1.4537 1.4537
H 19 1.0812 3.7158 2.1829 2.2948 3.1692 3.2946
H 20 1.5967 2.9195 1.4156 1.5291 2.4138 2.5233
H 21 0.6200 4.7470 3.1408 3.4493 4.0543 4.4416
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
H 9 0.9750 1.9689 0.0000
H 10 1.5351 1.5714 1.9266 0.0000
H 11 2.2972 2.3948 2.4600 0.8297 0.0000
H 12 2.2972 3.2403 1.3729 2.6163 2.7508 0.0000
H 13 1.5350 2.5190 0.5670 2.2380 2.6162 0.8298
H 14 2.8880 3.1768 2.7733 1.6169 0.8703 2.6163
H 15 3.1853 3.6808 2.8073 2.2129 1.6169 2.2380
H 16 0.6199 1.5967 0.5273 1.9701 2.6353 1.8937
H 17 0.6200 1.0812 1.3150 2.1071 2.8963 2.6874
H 18 3.1609 3.9407 2.4287 2.8093 2.5412 1.3047
H 19 1.5968 0.6200 2.5462 1.6967 2.4498 3.7583
H 20 1.0812 0.6200 1.9108 0.9692 1.7824 3.0180
H 21 2.2901 1.4158 3.2470 2.8750 3.6501 4.5871
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.7508 0.0000
H 15 2.6163 0.8298 0.0000
H 16 1.0715 3.0826 3.2223 0.0000
H 17 1.8683 3.5075 3.7937 0.7970 0.0000
H 18 2.0058 2.0058 1.3047 2.9438 3.6813 0.0000
H 19 3.0802 3.2962 3.9046 2.2063 1.6889 4.3346
H 20 2.4009 2.5853 3.1394 1.6888 1.4515 3.5386
H 21 3.8137 4.4875 5.0589 2.7806 2.0285 5.3542
H 19 H 20 H 21
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H 19 0.0000
H 20 0.7971 0.0000
H 21 1.2046 1.9203 0.0000
ATOMIC CHARGES
O 1 -0.3949968340
N 2 -0.3156980742
C 3 -0.0252713977
C 4 -0.0363732401
C 5 -0.0011613162
C 6 -0.0038019960
C 7 -0.0256861941
C 8 0.0444974918
H 9 0.0314129606
H 10 0.0280554038
H 11 0.0280554038
H 12 0.0426699543
H 13 0.0426699543
H 14 0.0424070384
H 15 0.0424070384
H 16 0.0290313691
H 17 0.0290313691
H 18 0.1219450516
H 19 0.0557053153
H 20 0.0557053153
H 21 0.2093953864
BOND ANGLES
21 1 8 HO O3 C3 120.010
1 8 19 O3 C3 HC 79.997
1 8 20 O3 C3 HC 159.997
8 1 21 C3 O3 HO 120.010
6 2 5 C3 N3 C3 107.997
2 5 12 N3 C3 HC 83.996
2 5 13 N3 C3 HC 168.001
18 2 5 HC N3 C3 126.001
2 5 12 N3 C3 HC 83.996
2 5 13 N3 C3 HC 168.001
5 2 6 C3 N3 C3 107.997
2 6 14 N3 C3 HC 168.001
2 6 15 N3 C3 HC 83.996
18 2 6 HC N3 C3 126.001
2 6 14 N3 C3 HC 168.001
2 6 15 N3 C3 HC 83.996
5 2 18 C3 N3 HC 126.001
6 2 18 C3 N3 HC 126.001
5 3 4 C3 C3 C3 108.000
3 4 6 C3 C3 C3 108.000
3 4 10 C3 C3 HC 84.001
3 4 11 C3 C3 HC 167.999
7 3 4 C3 C3 C3 126.001
3 4 6 C3 C3 C3 108.000
3 4 10 C3 C3 HC 84.001
3 4 11 C3 C3 HC 167.999
9 3 4 HC C3 C3 171.005
3 4 6 C3 C3 C3 108.000
3 4 10 C3 C3 HC 84.001
3 4 11 C3 C3 HC 167.999
4 3 5 C3 C3 C3 108.000
3 5 12 C3 C3 HC 168.003
3 5 13 C3 C3 HC 83.998
7 3 5 C3 C3 C3 125.999
3 5 12 C3 C3 HC 168.003
3 5 13 C3 C3 HC 83.998
9 3 5 HC C3 C3 63.005
3 5 12 C3 C3 HC 168.003
3 5 13 C3 C3 HC 83.998
4 3 7 C3 C3 C3 126.001
3 7 8 C3 C3 C3 120.002
3 7 16 C3 C3 HC 80.008
3 7 17 C3 C3 HC 160.001
5 3 7 C3 C3 C3 125.999
3 7 8 C3 C3 C3 120.002
3 7 16 C3 C3 HC 80.008
3 7 17 C3 C3 HC 160.001
9 3 7 HC C3 C3 62.993
3 7 8 C3 C3 C3 120.002
3 7 16 C3 C3 HC 80.008
3 7 17 C3 C3 HC 160.001
4 3 9 C3 C3 HC 171.005
5 3 9 C3 C3 HC 63.005
7 3 9 C3 C3 HC 62.993
10 4 6 HC C3 C3 167.999
4 6 14 C3 C3 HC 83.998
4 6 15 C3 C3 HC 168.003
11 4 6 HC C3 C3 84.000
4 6 14 C3 C3 HC 83.998
4 6 15 C3 C3 HC 168.003
6 4 10 C3 C3 HC 167.999
11 4 10 HC C3 HC 83.999
6 4 11 C3 C3 HC 84.000
10 4 11 HC C3 HC 83.999
13 5 12 HC C3 HC 84.005
12 5 13 HC C3 HC 84.005
15 6 14 HC C3 HC 84.005
14 6 15 HC C3 HC 84.005
16 7 8 HC C3 C3 159.990
7 8 19 C3 C3 HC 159.997
7 8 20 C3 C3 HC 79.997
17 7 8 HC C3 C3 79.997
7 8 19 C3 C3 HC 159.997
7 8 20 C3 C3 HC 79.997
8 7 16 C3 C3 HC 159.990
17 7 16 HC C3 HC 79.994
8 7 17 C3 C3 HC 79.997
16 7 17 HC C3 HC 79.994
20 8 19 HC C3 HC 80.000
19 8 20 HC C3 HC 80.000
TORSION ANGLES
21 1 8 7 179.974
21 1 8 19 0.026
21 1 8 20 0.026
6 2 5 3 0.026
6 2 5 12 179.974
6 2 5 13 179.974
18 2 5 3 179.974
18 2 5 12 0.026
18 2 5 13 0.026
5 2 6 4 0.026
5 2 6 14 179.974
5 2 6 15 179.974
18 2 6 4 179.974
18 2 6 14 0.026
18 2 6 15 0.026
5 3 4 6 0.026
5 3 4 10 179.974
5 3 4 11 179.974
7 3 4 6 179.974
7 3 4 10 0.026
7 3 4 11 0.026
9 3 4 6 0.026
9 3 4 10 179.974
9 3 4 11 179.974
4 3 5 2 0.026
4 3 5 12 179.974
4 3 5 13 179.974
7 3 5 2 179.974
7 3 5 12 0.026
7 3 5 13 0.026
9 3 5 2 179.974
9 3 5 12 0.026
9 3 5 13 0.026
4 3 7 8 0.026
4 3 7 16 179.974
4 3 7 17 179.974
5 3 7 8 179.974
5 3 7 16 0.026
5 3 7 17 0.026
9 3 7 8 179.974
9 3 7 16 0.026
9 3 7 17 0.026
3 4 6 2 0.026
3 4 6 14 179.974
3 4 6 15 179.974
10 4 6 2 179.974
10 4 6 14 0.026
10 4 6 15 0.026
11 4 6 2 179.974
11 4 6 14 0.026
11 4 6 15 0.026
3 7 8 1 179.974
3 7 8 19 0.026
3 7 8 20 0.026
16 7 8 1 0.026
16 7 8 19 179.974
16 7 8 20 179.974
17 7 8 1 0.026
17 7 8 19 179.974
17 7 8 20 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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