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1-Methylpyrene |
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ID: API-45625 CAS:2381-21-7 Supplier:APIchem SMILES:c12c3c4ccc1c(ccc2ccc3ccc4)C ChemMol.com FORMULA: C17H12
MASS: 216.2772
EXACT MASS: 216.0939004
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.0000 0.0000
C 3 1.0000 1.7320 0.0000
C 4 1.0416 1.7761 1.7602 0.0000
C 5 1.7320 1.0000 2.0000 2.6902 0.0000
C 6 1.7761 1.0416 2.6902 2.0694 1.7602 0.0000
C 7 1.7255 2.6383 0.9917 2.0044 2.9917 3.5016
C 8 1.7321 2.0000 1.0001 2.6799 1.7321 3.0416
C 9 2.0000 1.7321 1.7321 3.0416 1.0001 2.6799
C 10 1.8001 2.0693 2.7087 1.0417 3.0693 1.8002
C 11 2.0693 1.8001 3.0693 1.8002 2.7087 1.0417
C 12 1.7494 2.6668 2.0044 0.9916 3.4814 3.0605
C 13 1.9992 2.9991 1.7237 1.7236 3.6011 3.6489
C 14 2.6383 1.7255 2.9917 3.5016 0.9917 2.0044
C 15 2.6668 1.7494 3.4814 3.0605 2.0044 0.9916
C 16 2.9991 1.9992 3.6011 3.6489 1.7237 1.7236
C 17 2.6379 3.4539 1.7218 3.0043 3.5925 4.3945
H 18 2.2901 2.6200 1.4158 3.1709 2.2901 3.6615
H 19 2.6200 2.2901 2.2901 3.6615 1.4158 3.1709
H 20 2.3593 2.6893 3.2061 1.4559 3.6892 2.3594
H 21 2.6893 2.3593 3.6892 2.3594 3.2061 1.4559
H 22 2.3119 3.1702 2.6244 1.4058 4.0371 3.4225
H 23 2.6191 3.6191 2.2789 2.2789 4.2035 4.2547
H 24 3.1314 2.2825 3.3417 4.0493 1.4058 2.6243
H 25 3.1702 2.3119 4.0371 3.4225 2.6244 1.4058
H 26 3.6191 2.6191 4.2035 4.2547 2.2789 2.2789
H 27 2.9019 3.8039 2.1019 3.0601 4.0640 4.6778
H 28 3.2297 4.0017 2.2798 3.6242 4.0451 4.9687
H 29 2.5030 3.1870 1.5101 3.0751 3.1725 4.1846
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7243 0.0000
C 9 2.6375 1.0000 0.0000
C 10 3.0460 3.5322 3.6767 0.0000
C 11 3.6643 3.6767 3.5322 1.0416 0.0000
C 12 1.7237 3.0044 3.6163 1.7763 2.7157 0.0000
C 13 0.9917 2.6352 3.4558 2.6849 3.5235 0.9916
C 14 3.9834 2.6375 1.7243 3.6643 3.0460 4.3714
C 15 4.3714 3.6163 3.0044 2.7157 1.7763 4.0512
C 16 4.5709 3.4558 2.6352 3.5235 2.6849 4.6078
C 17 1.0000 1.9853 2.9853 4.0459 4.6419 2.6335
H 18 1.8334 0.6200 1.4158 4.0793 4.2811 3.3532
H 19 3.1328 1.4158 0.6200 4.2811 4.0793 4.2198
H 20 3.4062 4.0814 4.2806 0.6200 1.4558 1.9005
H 21 4.2705 4.2806 4.0814 1.4558 0.6200 3.2187
H 22 2.2790 3.6243 4.2239 1.8788 2.9036 0.6201
H 23 1.4057 3.1249 4.0004 3.1765 4.0728 1.4058
H 24 4.3232 2.8166 1.8269 4.2691 3.6659 4.8796
H 25 4.8926 4.2239 3.6243 2.9036 1.8788 4.4099
H 26 5.1792 4.0004 3.1249 4.0728 3.1765 5.2199
H 27 1.1766 2.5424 3.5373 4.0875 4.7967 2.4957
H 28 1.6200 2.3550 3.3360 4.6659 5.2522 3.2245
H 29 1.1766 1.4791 2.4658 4.0988 4.5666 2.9002
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 4.5709 0.0000
C 15 4.6078 1.7237 0.0000
C 16 4.9982 0.9917 0.9916 0.0000
C 17 1.7219 4.5607 5.2031 5.2734 0.0000
H 18 2.8165 3.1328 4.2198 4.0037 1.7577 0.0000
H 19 4.0037 1.8334 3.3532 2.8165 3.3380 1.6200
H 20 2.8815 4.2705 3.2187 4.0779 4.3951 4.6048
H 21 4.0779 3.4062 1.9005 2.8815 5.2533 4.8890
H 22 1.4057 4.8926 4.4099 5.0492 3.1227 3.9644
H 23 0.6200 5.1792 5.2199 5.6181 1.8232 3.2180
H 24 4.9945 0.6200 2.2789 1.4058 4.7944 3.2252
H 25 5.0492 2.2790 0.6201 1.4057 5.7567 4.8311
H 26 5.6181 1.4057 1.4058 0.6200 5.8592 4.5234
H 27 1.5101 5.0478 5.5439 5.7022 0.6200 2.3678
H 28 2.2798 4.9862 5.7458 5.7533 0.6200 1.9813
H 29 2.1019 4.1096 4.9172 4.8859 0.6200 1.1584
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 4.8890 0.0000
H 21 4.6048 1.6658 0.0000
H 22 4.8311 1.7938 3.3250 0.0000
H 23 4.5234 3.2880 4.6046 1.6051 0.0000
H 24 1.7196 4.8790 4.0187 5.4228 5.5895 0.0000
H 25 3.9644 3.3250 1.7938 4.7054 5.6506 2.7899
H 26 3.2180 4.6046 3.2880 5.6506 6.2380 1.6050
H 27 3.9250 4.3579 5.3914 2.8930 1.4067 5.3223
H 28 3.6013 5.0105 5.8655 3.6853 2.2725 5.1628
H 29 2.7654 4.5180 5.1861 3.4499 2.3319 4.2913
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 1.6051 0.0000
H 27 6.0690 6.3018 0.0000
H 28 6.3127 6.3236 0.8768 0.0000
H 29 5.4970 5.4514 1.2400 0.8768 0.0000
ATOMIC CHARGES
C 1 -0.0022217243
C 2 -0.0024640772
C 3 -0.0137937614
C 4 -0.0166870105
C 5 -0.0167032906
C 6 -0.0167033949
C 7 -0.0426894485
C 8 -0.0531682395
C 9 -0.0534111431
C 10 -0.0534191746
C 11 -0.0534193848
C 12 -0.0537274085
C 13 -0.0576873129
C 14 -0.0539755747
C 15 -0.0539755751
C 16 -0.0606096121
C 17 -0.0391322656
H 18 0.0623884351
H 19 0.0623802217
H 20 0.0623801193
H 21 0.0623801184
H 22 0.0623705736
H 23 0.0620559748
H 24 0.0623623688
H 25 0.0623623688
H 26 0.0617940091
H 27 0.0277714029
H 28 0.0277714029
H 29 0.0277714029
BOND ANGLES
3 1 2 Car Car Car 120.001
1 2 5 Car Car Car 120.001
1 2 6 Car Car Car 120.886
4 1 2 Car Car Car 120.886
1 2 5 Car Car Car 120.001
1 2 6 Car Car Car 120.886
2 1 3 Car Car Car 120.001
1 3 7 Car Car Car 120.076
1 3 8 Car Car Car 120.001
4 1 3 Car Car Car 119.113
1 3 7 Car Car Car 120.076
1 3 8 Car Car Car 120.001
2 1 4 Car Car Car 120.886
1 4 10 Car Car Car 119.554
1 4 12 Car Car Car 118.702
3 1 4 Car Car Car 119.113
1 4 10 Car Car Car 119.554
1 4 12 Car Car Car 118.702
6 2 5 Car Car Car 119.113
2 5 9 Car Car Car 120.001
2 5 14 Car Car Car 120.076
5 2 6 Car Car Car 119.113
2 6 11 Car Car Car 119.554
2 6 15 Car Car Car 118.702
8 3 7 Car Car Car 119.923
3 7 13 Car Car Car 120.697
3 7 17 Car Car C3 119.652
7 3 8 Car Car Car 119.923
3 8 9 Car Car Car 119.998
3 8 18 Car Car HC 120.000
12 4 10 Car Car Car 121.745
4 10 11 Car Car Car 119.560
4 10 20 Car Car HC 120.215
10 4 12 Car Car Car 121.745
4 12 13 Car Car Car 120.706
4 12 22 Car Car HC 119.652
14 5 9 Car Car Car 119.923
5 9 19 Car Car HC 120.000
9 5 14 Car Car Car 119.923
5 14 16 Car Car Car 120.697
5 14 24 Car Car HC 119.650
15 6 11 Car Car Car 121.745
6 11 21 Car Car HC 120.215
11 6 15 Car Car Car 121.745
6 15 16 Car Car Car 120.706
6 15 25 Car Car HC 119.652
17 7 13 C3 Car Car 119.650
7 13 23 Car Car HC 119.636
13 7 17 Car Car C3 119.650
7 17 27 Car C3 HC 90.002
7 17 28 Car C3 HC 179.974
7 17 29 Car C3 HC 89.998
18 8 9 HC Car Car 120.002
8 9 19 Car Car HC 120.002
9 8 18 Car Car HC 120.002
20 10 11 HC Car Car 120.225
10 11 21 Car Car HC 120.225
11 10 20 Car Car HC 120.225
22 12 13 HC Car Car 119.642
12 13 23 Car Car HC 119.658
13 12 22 Car Car HC 119.642
24 14 16 HC Car Car 119.652
14 16 26 Car Car HC 119.636
16 14 24 Car Car HC 119.652
25 15 16 HC Car Car 119.642
15 16 26 Car Car HC 119.658
16 15 25 Car Car HC 119.642
28 17 27 HC C3 HC 90.000
29 17 27 HC C3 HC 179.974
27 17 28 HC C3 HC 90.000
29 17 28 HC C3 HC 90.000
27 17 29 HC C3 HC 179.974
28 17 29 HC C3 HC 90.000
TORSION ANGLES
3 1 2 5 0.026
3 1 2 6 179.974
4 1 2 5 179.974
4 1 2 6 0.026
2 1 3 7 179.974
2 1 3 8 0.026
4 1 3 7 0.026
4 1 3 8 179.974
2 1 4 10 0.026
2 1 4 12 179.974
3 1 4 10 179.974
3 1 4 12 0.026
1 2 5 9 0.026
1 2 5 14 179.974
6 2 5 9 179.974
6 2 5 14 0.026
1 2 6 11 0.026
1 2 6 15 179.974
5 2 6 11 179.974
5 2 6 15 0.026
1 3 7 13 0.026
1 3 7 17 179.974
8 3 7 13 179.974
8 3 7 17 0.026
1 3 8 9 0.026
1 3 8 18 179.974
7 3 8 9 179.974
7 3 8 18 0.026
1 4 10 11 0.026
1 4 10 20 179.974
12 4 10 11 179.974
12 4 10 20 0.026
1 4 12 13 0.026
1 4 12 22 179.974
10 4 12 13 179.974
10 4 12 22 0.026
2 5 9 8 0.026
2 5 9 19 179.974
14 5 9 8 179.974
14 5 9 19 0.026
2 5 14 16 0.026
2 5 14 24 179.974
9 5 14 16 179.974
9 5 14 24 0.026
2 6 11 10 0.026
2 6 11 21 179.974
15 6 11 10 179.974
15 6 11 21 0.026
2 6 15 16 0.026
2 6 15 25 179.974
11 6 15 16 179.974
11 6 15 25 0.026
3 7 13 12 0.026
3 7 13 23 179.974
17 7 13 12 179.974
17 7 13 23 0.026
3 7 17 27 179.974
3 7 17 28 0.026
3 7 17 29 0.026
13 7 17 27 0.026
13 7 17 28 179.974
13 7 17 29 179.974
3 8 9 5 0.026
3 8 9 19 179.974
18 8 9 5 179.974
18 8 9 19 0.026
4 10 11 6 0.026
4 10 11 21 179.974
20 10 11 6 179.974
20 10 11 21 0.026
4 12 13 7 0.026
4 12 13 23 179.974
22 12 13 7 179.974
22 12 13 23 0.026
5 14 16 15 0.026
5 14 16 26 179.974
24 14 16 15 179.974
24 14 16 26 0.026
6 15 16 14 0.026
6 15 16 26 179.974
25 15 16 14 179.974
25 15 16 26 0.026
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