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2-Methyl-1-pyrroline |
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ID: API-42678 CAS:872-32-2 Supplier:APIchem SMILES:N1=C(CCC1)C ChemMol.com FORMULA: C5H9N
MASS: 83.1317
EXACT MASS: 83.0734993
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.6180 0.0000
C 3 1.6180 1.0000 0.0000
C 4 1.0000 0.9999 1.6180 0.0000
C 5 1.0000 1.6180 0.9999 1.6180 0.0000
C 6 1.7820 2.5876 1.7821 2.5876 1.0001 0.0000
H 7 2.1989 0.6200 1.1202 1.6116 2.0014 2.8881
H 8 2.0013 0.6199 1.6116 1.1201 2.1988 3.1853
H 9 2.0014 1.6117 0.6200 2.1989 1.1201 1.5351
H 10 2.1989 1.1202 0.6200 2.0014 1.6116 2.2973
H 11 1.6116 1.1202 2.0014 0.6200 2.1989 3.1853
H 12 1.1202 1.6116 2.1989 0.6201 2.0014 2.8881
H 13 1.5990 2.7749 2.1361 2.5417 1.1766 0.6200
H 14 2.3514 3.1982 2.3514 3.1982 1.6201 0.6200
H 15 2.1362 2.5417 1.5990 2.7749 1.1766 0.6200
H 7 H 8 H 9 H 10 H 11 H 12
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H 7 0.0000
H 8 0.8297 0.0000
H 9 1.6170 2.2129 0.0000
H 10 0.8704 1.6169 0.8298 0.0000
H 11 1.6169 0.8704 2.6163 2.2380 0.0000
H 12 2.2129 1.6169 2.7509 2.6163 0.8297 0.0000
H 13 3.1776 3.3272 2.0318 2.7142 3.1608 2.7117
H 14 3.4690 3.8004 2.0109 2.8184 3.8005 3.4690
H 15 2.7118 3.1608 1.1633 1.9890 3.3272 3.1777
H 13 H 14 H 15
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H 13 0.0000
H 14 0.8769 0.0000
H 15 1.2400 0.8768 0.0000
ATOMIC CHARGES
N 1 -0.2927268249
C 2 -0.0283454710
C 3 -0.0133211181
C 4 0.0399220967
C 5 0.0104584654
C 6 -0.0266849495
H 7 0.0286406602
H 8 0.0286406602
H 9 0.0325303856
H 10 0.0325303856
H 11 0.0508056027
H 12 0.0508056027
H 13 0.0289148348
H 14 0.0289148348
H 15 0.0289148348
BOND ANGLES
5 1 4 C2 N2 C3 107.997
1 4 11 N2 C3 HC 167.992
1 4 12 N2 C3 HC 83.996
4 1 5 C3 N2 C2 107.997
1 5 6 N2 C2 C3 125.995
4 2 3 C3 C3 C3 108.000
2 3 5 C3 C3 C2 108.000
2 3 9 C3 C3 HC 168.001
2 3 10 C3 C3 HC 84.001
7 2 3 HC C3 C3 84.001
2 3 5 C3 C3 C2 108.000
2 3 9 C3 C3 HC 168.001
2 3 10 C3 C3 HC 84.001
8 2 3 HC C3 C3 167.999
2 3 5 C3 C3 C2 108.000
2 3 9 C3 C3 HC 168.001
2 3 10 C3 C3 HC 84.001
3 2 4 C3 C3 C3 108.000
2 4 11 C3 C3 HC 84.007
2 4 12 C3 C3 HC 168.003
7 2 4 HC C3 C3 167.999
2 4 11 C3 C3 HC 84.007
2 4 12 C3 C3 HC 168.003
8 2 4 HC C3 C3 84.000
2 4 11 C3 C3 HC 84.007
2 4 12 C3 C3 HC 168.003
3 2 7 C3 C3 HC 84.001
4 2 7 C3 C3 HC 167.999
8 2 7 HC C3 HC 83.999
3 2 8 C3 C3 HC 167.999
4 2 8 C3 C3 HC 84.000
7 2 8 HC C3 HC 83.999
9 3 5 HC C3 C2 83.999
3 5 6 C3 C2 C3 126.004
10 3 5 HC C3 C2 167.999
3 5 6 C3 C2 C3 126.004
5 3 9 C2 C3 HC 83.999
10 3 9 HC C3 HC 84.001
5 3 10 C2 C3 HC 167.999
9 3 10 HC C3 HC 84.001
12 4 11 HC C3 HC 83.996
11 4 12 HC C3 HC 83.996
14 6 13 HC C3 HC 90.012
15 6 13 HC C3 HC 179.974
13 6 14 HC C3 HC 90.012
15 6 14 HC C3 HC 89.991
13 6 15 HC C3 HC 179.974
14 6 15 HC C3 HC 89.991
TORSION ANGLES
5 1 4 2 0.026
5 1 4 11 179.974
5 1 4 12 179.974
4 1 5 3 0.026
4 1 5 6 179.974
4 2 3 5 0.026
4 2 3 9 179.974
4 2 3 10 179.974
7 2 3 5 179.974
7 2 3 9 0.026
7 2 3 10 0.026
8 2 3 5 179.974
8 2 3 9 0.026
8 2 3 10 0.026
3 2 4 1 0.026
3 2 4 11 179.974
3 2 4 12 179.974
7 2 4 1 179.974
7 2 4 11 0.026
7 2 4 12 0.026
8 2 4 1 179.974
8 2 4 11 0.026
8 2 4 12 0.026
2 3 5 1 0.026
2 3 5 6 179.974
9 3 5 1 179.974
9 3 5 6 0.026
10 3 5 1 179.974
10 3 5 6 0.026
1 5 6 13 0.026
1 5 6 14 179.974
1 5 6 15 179.974
3 5 6 13 179.974
3 5 6 14 0.026
3 5 6 15 0.026
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