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2-Hydroxymethylmorpholine |
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ID: API-28996 CAS:103003-01-6 Supplier:APIchem SMILES:O1C(CNCC1)CO ChemMol.com FORMULA: C5H11NO2
MASS: 117.1463
EXACT MASS: 117.0789786
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 2.0000 0.0000
N 3 2.0000 3.4641 0.0000
C 4 1.0000 1.7321 1.7320 0.0000
C 5 1.7320 2.6458 1.0000 1.0000 0.0000
C 6 1.7320 3.6056 1.0000 2.0000 1.7320 0.0000
C 7 1.0000 3.0000 1.7320 1.7320 2.0000 1.0000
C 8 1.7321 1.0000 2.6458 1.0001 1.7321 3.0000
H 9 0.9341 1.0829 2.5045 0.8500 1.8500 2.5342
H 10 2.0295 2.4059 1.5968 1.0812 0.6200 2.3451
H 11 2.3451 3.1512 1.0813 1.5967 0.6200 2.0295
H 12 2.3451 4.1713 1.0813 2.5068 2.0295 0.6200
H 13 2.0295 4.0024 1.5968 2.5068 2.3451 0.6200
H 14 1.5968 3.5889 2.0295 2.3451 2.5068 1.0812
H 15 1.0813 2.9562 2.3451 2.0295 2.5068 1.5967
H 16 2.6200 4.0131 0.6200 2.2901 1.4158 1.4158
H 17 2.3451 1.0812 3.1512 1.5968 2.1829 3.5888
H 18 2.0295 1.5967 2.4059 1.0813 1.4156 2.9561
H 19 2.6200 0.6200 4.0130 2.2901 3.1408 4.2100
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 2.6458 0.0000
H 9 1.9293 0.9341 0.0000
H 10 2.5068 1.4155 1.8462 0.0000
H 11 2.5068 2.1829 2.4418 0.7971 0.0000
H 12 1.5967 3.4978 3.1140 2.6463 2.1562 0.0000
H 13 1.0812 3.4977 2.9195 2.9532 2.6463 0.7971
H 14 0.6200 3.2657 2.5308 3.0556 2.9499 1.5278
H 15 0.6200 2.8114 1.9624 2.9499 3.0557 2.1652
H 16 2.2901 3.1408 3.0937 1.9203 1.2046 1.2046
H 17 3.2656 0.6199 1.4963 1.7320 2.5291 4.0618
H 18 2.8113 0.6200 1.4255 0.9350 1.7320 3.3740
H 19 3.6200 1.4158 1.7000 2.8161 3.5955 4.7658
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7846 0.0000
H 15 1.5278 0.7971 0.0000
H 16 1.9203 2.4959 2.9097 0.0000
H 17 4.1032 3.8856 3.4208 3.5956 0.0000
H 18 3.5152 3.4208 3.0945 2.8161 0.7971 0.0000
H 19 4.6187 4.2080 3.5651 4.5380 1.2046 1.9203
H 19
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H 19 0.0000
ATOMIC CHARGES
O 1 -0.3717855893
O 2 -0.3924143606
N 3 -0.3112838206
C 4 0.0941067424
C 5 0.0244502360
C 6 0.0194695551
C 7 0.0606466290
C 8 0.0715820378
H 9 0.0631521727
H 10 0.0450095069
H 11 0.0450095069
H 12 0.0446487363
H 13 0.0446487363
H 14 0.0572491396
H 15 0.0572491396
H 16 0.1221078982
H 17 0.0583232329
H 18 0.0583232329
H 19 0.2095072678
BOND ANGLES
7 1 4 C3 O3 C3 119.999
1 4 5 O3 C3 C3 120.001
1 4 8 O3 C3 C3 120.001
1 4 9 O3 C3 HC 59.999
4 1 7 C3 O3 C3 119.999
1 7 14 O3 C3 HC 160.002
1 7 15 O3 C3 HC 80.004
19 2 8 HO O3 C3 120.002
2 8 17 O3 C3 HC 79.995
2 8 18 O3 C3 HC 160.004
8 2 19 C3 O3 HO 120.002
6 3 5 C3 N3 C3 119.999
3 5 10 N3 C3 HC 160.002
3 5 11 N3 C3 HC 80.004
16 3 5 HC N3 C3 120.001
3 5 10 N3 C3 HC 160.002
3 5 11 N3 C3 HC 80.004
5 3 6 C3 N3 C3 119.999
3 6 7 N3 C3 C3 120.001
3 6 12 N3 C3 HC 80.004
3 6 13 N3 C3 HC 160.002
16 3 6 HC N3 C3 120.001
3 6 7 N3 C3 C3 120.001
3 6 12 N3 C3 HC 80.004
3 6 13 N3 C3 HC 160.002
5 3 16 C3 N3 HC 120.001
6 3 16 C3 N3 HC 120.001
8 4 5 C3 C3 C3 119.998
4 5 10 C3 C3 HC 79.997
4 5 11 C3 C3 HC 159.996
9 4 5 HC C3 C3 179.974
4 5 10 C3 C3 HC 79.997
4 5 11 C3 C3 HC 159.996
5 4 8 C3 C3 C3 119.998
4 8 17 C3 C3 HC 160.007
4 8 18 C3 C3 HC 79.998
9 4 8 HC C3 C3 60.002
4 8 17 C3 C3 HC 160.007
4 8 18 C3 C3 HC 79.998
5 4 9 C3 C3 HC 179.974
8 4 9 C3 C3 HC 60.002
11 5 10 HC C3 HC 79.999
10 5 11 HC C3 HC 79.999
12 6 7 HC C3 C3 159.996
6 7 14 C3 C3 HC 79.997
6 7 15 C3 C3 HC 159.996
13 6 7 HC C3 C3 79.997
6 7 14 C3 C3 HC 79.997
6 7 15 C3 C3 HC 159.996
7 6 12 C3 C3 HC 159.996
13 6 12 HC C3 HC 79.999
7 6 13 C3 C3 HC 79.997
12 6 13 HC C3 HC 79.999
15 7 14 HC C3 HC 79.999
14 7 15 HC C3 HC 79.999
18 8 17 HC C3 HC 80.009
17 8 18 HC C3 HC 80.009
TORSION ANGLES
7 1 4 5 0.026
7 1 4 8 179.974
7 1 4 9 179.974
4 1 7 6 0.026
4 1 7 14 179.974
4 1 7 15 179.974
19 2 8 4 179.974
19 2 8 17 0.026
19 2 8 18 0.026
6 3 5 4 0.026
6 3 5 10 179.974
6 3 5 11 179.974
16 3 5 4 179.974
16 3 5 10 0.026
16 3 5 11 0.026
5 3 6 7 0.026
5 3 6 12 179.974
5 3 6 13 179.974
16 3 6 7 179.974
16 3 6 12 0.026
16 3 6 13 0.026
1 4 5 3 0.026
1 4 5 10 179.974
1 4 5 11 179.974
8 4 5 3 179.974
8 4 5 10 0.026
8 4 5 11 0.026
9 4 5 3 180.000
9 4 5 10 180.000
9 4 5 11 180.000
1 4 8 2 0.026
1 4 8 17 179.974
1 4 8 18 179.974
5 4 8 2 179.974
5 4 8 17 0.026
5 4 8 18 0.026
9 4 8 2 0.026
9 4 8 17 179.974
9 4 8 18 179.974
3 6 7 1 0.026
3 6 7 14 179.974
3 6 7 15 179.974
12 6 7 1 179.974
12 6 7 14 0.026
12 6 7 15 0.026
13 6 7 1 179.974
13 6 7 14 0.026
13 6 7 15 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
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