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5-Hydroy-1-tetraione |
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ID: API-9480 CAS:28315-93-7 Supplier:APIchem SMILES:O=C1CCCc2c1cccc2O ChemMol.com FORMULA: C10H10O2
MASS: 162.1852
EXACT MASS: 162.0680796
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 4.3971 0.0000
C 3 3.0693 2.0073 0.0000
C 4 2.7152 3.0490 1.0417 0.0000
C 5 2.6838 1.7320 1.0417 1.8002 0.0000
C 6 1.7702 3.6691 1.8002 1.0416 2.0694 0.0000
C 7 1.7702 2.6457 1.7761 2.0694 1.0000 1.8002
C 8 1.0000 3.5081 2.0694 1.8002 1.7761 1.0417
C 9 3.5022 1.0000 1.7603 2.7088 1.0000 3.0694
C 10 2.0316 3.0000 2.6903 3.0694 1.7320 2.7088
C 11 3.6413 1.7320 2.6799 3.5322 1.7320 3.6767
C 12 3.0315 2.6457 3.0416 3.6767 2.0000 3.5322
H 13 3.5609 1.4431 0.6200 1.6388 1.1174 2.4124
H 14 3.5714 2.2078 0.6200 1.1174 1.6387 2.0981
H 15 3.3352 3.0113 1.1173 0.6200 2.0981 1.6387
H 16 2.8871 3.6402 1.6387 0.6199 2.4124 1.1172
H 17 2.2272 4.0705 2.0980 1.1172 2.5786 0.6199
H 18 1.4610 4.2313 2.4124 1.6387 2.5712 0.6200
H 19 1.7969 3.6200 3.1851 3.4192 2.2901 2.8838
H 20 4.2453 1.8396 3.1709 4.0793 2.2900 4.2811
H 21 3.3809 3.1407 3.6615 4.2811 2.6199 4.0793
H 22 4.9090 0.6200 2.6272 3.6688 2.2900 4.2747
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0417 0.0000
C 9 1.7320 2.6903 0.0000
C 10 1.0000 1.7603 2.0000 0.0000
C 11 2.0000 3.0416 1.0000 1.7320 0.0000
C 12 1.7320 2.6799 1.7320 1.0000 1.0000 0.0000
H 13 2.0634 2.5712 1.4462 2.8477 2.4380 2.9921
H 14 2.3902 2.5786 2.2140 3.3101 3.1852 3.6295
H 15 2.5712 2.4124 2.8770 3.5630 3.7896 4.0707
H 16 2.5786 2.0980 3.3288 3.5692 4.1438 4.2427
H 17 2.4124 1.6387 3.5692 3.3288 4.2427 4.1438
H 18 2.0981 1.1173 3.5630 2.8770 4.0707 3.7896
H 19 1.4158 1.8548 2.6200 0.6200 2.2901 1.4158
H 20 2.6199 3.6615 1.4157 2.2900 0.6200 1.4158
H 21 2.2900 3.1709 2.2900 1.4157 1.4158 0.6200
H 22 3.1407 4.0574 1.4158 3.3533 1.8397 2.8292
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7983 0.0000
H 15 1.5715 0.8295 0.0000
H 16 2.2090 1.5715 0.7983 0.0000
H 17 2.7158 2.2317 1.5714 0.8294 0.0000
H 18 3.0193 2.7158 2.2090 1.5714 0.7983 0.0000
H 19 3.4058 3.8024 3.9609 3.8572 3.4915 2.9209
H 20 2.8444 3.6254 4.2881 4.6965 4.8374 4.6869
H 21 3.6007 4.2483 4.6869 4.8374 4.6965 4.2881
H 22 2.0566 2.8059 3.6187 4.2588 4.6871 4.8271
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 2.8059 0.0000
H 21 1.6199 1.6200 0.0000
H 22 3.9665 1.7320 3.2380 0.0000
ATOMIC CHARGES
O 1 -0.2920493597
O 2 -0.5064761178
C 3 -0.0231660661
C 4 -0.0419083979
C 5 0.0045074690
C 6 0.0107662311
C 7 0.0240159169
C 8 0.1635492718
C 9 0.1206808114
C 10 -0.0507768272
C 11 -0.0198681057
C 12 -0.0576324577
H 13 0.0314616351
H 14 0.0314616351
H 15 0.0272507310
H 16 0.0272507310
H 17 0.0345169973
H 18 0.0345169973
H 19 0.0624610378
H 20 0.0654030708
H 21 0.0618899551
H 22 0.2921448414
BOND ANGLES
22 2 9 HO O3 Car 120.002
2 9 11 O3 Car Car 120.001
9 2 22 Car O3 HO 120.002
5 3 4 Car C3 C3 119.556
3 4 6 C3 C3 C3 119.560
3 4 15 C3 C3 HC 80.140
3 4 16 C3 C3 HC 160.294
13 3 4 HC C3 C3 160.296
3 4 6 C3 C3 C3 119.560
3 4 15 C3 C3 HC 80.140
3 4 16 C3 C3 HC 160.294
14 3 4 HC C3 C3 80.150
3 4 6 C3 C3 C3 119.560
3 4 15 C3 C3 HC 80.140
3 4 16 C3 C3 HC 160.294
4 3 5 C3 C3 Car 119.556
3 5 7 C3 Car Car 120.884
3 5 9 C3 Car Car 119.116
13 3 5 HC C3 Car 80.148
3 5 7 C3 Car Car 120.884
3 5 9 C3 Car Car 119.116
14 3 5 HC C3 Car 160.294
3 5 7 C3 Car Car 120.884
3 5 9 C3 Car Car 119.116
4 3 13 C3 C3 HC 160.296
5 3 13 Car C3 HC 80.148
14 3 13 HC C3 HC 80.146
4 3 14 C3 C3 HC 80.150
5 3 14 Car C3 HC 160.294
13 3 14 HC C3 HC 80.146
15 4 6 HC C3 C3 160.300
4 6 8 C3 C3 C2 119.560
4 6 17 C3 C3 HC 80.146
4 6 18 C3 C3 HC 160.300
16 4 6 HC C3 C3 80.146
4 6 8 C3 C3 C2 119.560
4 6 17 C3 C3 HC 80.146
4 6 18 C3 C3 HC 160.300
6 4 15 C3 C3 HC 160.300
16 4 15 HC C3 HC 80.154
6 4 16 C3 C3 HC 80.146
15 4 16 HC C3 HC 80.154
9 5 7 Car Car Car 120.001
5 7 8 Car Car C2 120.884
5 7 10 Car Car Car 120.001
7 5 9 Car Car Car 120.001
5 9 11 Car Car Car 119.999
17 6 8 HC C3 C2 160.294
18 6 8 HC C3 C2 80.140
8 6 17 C2 C3 HC 160.294
18 6 17 HC C3 HC 80.154
8 6 18 C2 C3 HC 80.140
17 6 18 HC C3 HC 80.154
10 7 8 Car Car C2 119.116
8 7 10 C2 Car Car 119.116
7 10 12 Car Car Car 119.999
7 10 19 Car Car HC 120.001
19 10 12 HC Car Car 120.001
10 12 21 Car Car HC 119.998
12 10 19 Car Car HC 120.001
20 11 12 HC Car Car 120.002
11 12 21 Car Car HC 120.002
12 11 20 Car Car HC 120.002
TORSION ANGLES
22 2 9 5 179.974
22 2 9 11 0.026
5 3 4 6 0.026
5 3 4 15 179.974
5 3 4 16 179.974
13 3 4 6 179.974
13 3 4 15 0.026
13 3 4 16 0.026
14 3 4 6 179.974
14 3 4 15 0.026
14 3 4 16 0.026
4 3 5 7 0.026
4 3 5 9 179.974
13 3 5 7 179.974
13 3 5 9 0.026
14 3 5 7 179.974
14 3 5 9 0.026
3 4 6 8 0.026
3 4 6 17 179.974
3 4 6 18 179.974
15 4 6 8 179.974
15 4 6 17 0.026
15 4 6 18 0.026
16 4 6 8 179.974
16 4 6 17 0.026
16 4 6 18 0.026
3 5 7 8 0.026
3 5 7 10 179.974
9 5 7 8 179.974
9 5 7 10 0.026
3 5 9 2 0.026
3 5 9 11 179.974
7 5 9 2 179.974
7 5 9 11 0.026
4 6 8 1 179.974
4 6 8 7 0.026
17 6 8 1 0.026
17 6 8 7 179.974
18 6 8 1 0.026
18 6 8 7 179.974
5 7 8 1 179.974
5 7 8 6 0.026
10 7 8 1 0.026
10 7 8 6 179.974
5 7 10 12 0.026
5 7 10 19 179.974
8 7 10 12 179.974
8 7 10 19 0.026
2 9 11 12 179.974
2 9 11 20 0.026
5 9 11 12 0.026
5 9 11 20 179.974
7 10 12 11 0.026
7 10 12 21 179.974
19 10 12 11 179.974
19 10 12 21 0.026
9 11 12 10 0.026
9 11 12 21 179.974
20 11 12 10 179.974
20 11 12 21 0.026
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