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N6-(delta 2-Isopentenyl)-adenine |
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ID: API-45586 CAS:2365-40-4 Supplier:APIchem SMILES:N(c1ncnc2nc[nH]c12)C/C=C(/C)C ChemMol.com FORMULA: C10H13N5
MASS: 203.2437
EXACT MASS: 203.1170954
INTERATOMIC DISTANCES
N 1 N 2 N 3 N 4 N 5 C 6
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N 1 0.0000
N 2 2.1709 0.0000
N 3 1.7321 2.6956 0.0000
N 4 3.3392 1.6094 2.9792 0.0000
N 5 3.0000 2.5575 1.7321 1.8227 0.0000
C 6 1.7320 0.9941 1.7321 1.6117 1.7320 0.0000
C 7 1.0000 1.8227 1.0001 2.5575 2.0000 1.0000
C 8 1.0001 3.1698 2.0000 4.2537 3.6056 2.6458
C 9 2.6457 1.6117 2.0000 0.9941 1.0000 1.0000
C 10 1.7321 3.7997 3.0000 5.0699 4.5826 3.4641
C 11 2.6458 4.7720 3.6055 5.9705 5.2915 4.3589
C 12 3.1209 0.9940 3.3000 0.9940 2.5961 1.6094
C 13 3.4641 5.4920 4.5826 6.8012 6.2450 5.1962
C 14 3.0000 5.1687 3.4641 6.1629 5.1962 4.5826
C 15 2.6458 2.9792 1.0000 2.6956 1.0001 2.0000
H 16 1.5968 3.7506 2.1943 4.7393 3.8982 3.1512
H 17 1.0813 3.0971 1.4332 3.9703 3.1102 2.4059
H 18 0.6200 1.9729 2.2901 3.3657 3.3533 1.8397
H 19 1.8397 3.6901 3.3533 5.0873 4.8212 3.5191
H 20 2.0944 0.6201 3.0069 2.2072 3.1226 1.4479
H 21 3.6187 1.4478 3.9140 1.4478 3.1773 2.2072
H 22 3.5505 5.7209 4.0840 6.7618 5.8161 5.1724
H 23 3.3533 5.4922 3.5191 6.3586 5.2330 4.8212
H 24 3.1995 5.1139 4.5067 6.4997 6.1022 4.9156
H 25 4.0131 5.9791 5.1927 7.3375 6.8428 5.7415
H 26 3.8121 5.9112 4.7390 7.1439 6.4446 5.5323
H 27 2.4825 4.6337 2.8441 5.5686 4.5762 4.0019
H 28 3.1408 3.5979 1.4158 3.2152 1.4158 2.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.7320 3.4641 0.0000
C 10 2.6458 1.0000 4.3589 0.0000
C 11 3.4641 1.7320 5.1962 1.0000 0.0000
C 12 2.5961 4.1097 1.6094 4.7843 5.7480 0.0000
C 13 4.3589 2.6457 6.0828 1.7320 1.0000 6.4838
C 14 3.6056 2.0000 5.2915 1.7320 1.0000 6.0983
C 15 1.7321 3.0000 1.7321 4.0000 4.5826 3.3000
H 16 2.1829 0.6199 3.8917 1.0812 1.4155 4.6686
H 17 1.4156 0.6200 3.1022 1.5967 2.1829 3.9679
H 18 1.4158 1.4158 2.8292 1.8397 2.8292 2.9651
H 19 2.8292 1.4158 4.4726 0.6201 1.4158 4.6841
H 20 2.0432 3.0765 2.2101 3.5605 4.5558 1.4479
H 21 3.1773 4.6173 2.2072 5.2268 6.2083 0.6200
H 22 4.2047 2.5557 5.9015 2.1114 1.1766 6.6654
H 23 3.8242 2.3715 5.4428 2.2900 1.6199 6.3848
H 24 4.1517 2.5121 5.8449 1.5200 1.1766 6.1078
H 25 4.9340 3.2380 6.6486 2.2901 1.6200 6.9731
H 26 4.6403 2.9083 6.3723 2.1114 1.1766 6.8951
H 27 3.0148 1.4955 4.6842 1.5200 1.1766 5.5425
H 28 2.2901 3.3533 2.2901 4.3433 4.8212 3.8842
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 5.5678 4.3589 0.0000
H 16 2.4059 1.4332 3.1671 0.0000
H 17 3.1512 2.1943 2.4267 0.7971 0.0000
H 18 3.5192 3.3533 3.1408 2.0354 1.6620 0.0000
H 19 1.8397 2.2901 4.3433 1.6620 2.0354 1.7320
H 20 5.1930 5.0618 3.4394 3.6869 3.1270 1.7302
H 21 6.8951 6.6156 3.9140 5.1944 4.5207 3.3884
H 22 1.5200 0.6200 4.9753 2.0228 2.8002 3.8536
H 23 2.2900 0.6200 4.3317 1.7577 2.4187 3.7759
H 24 0.6200 2.1114 5.5055 2.4199 3.0828 3.1552
H 25 0.6200 2.2901 6.1810 3.0231 3.7599 4.0130
H 26 0.6200 1.5200 5.6972 2.5475 3.3355 3.9475
H 27 2.1114 0.6200 3.7437 0.8859 1.5992 2.8995
H 28 5.8193 4.4726 0.6200 3.4185 2.7467 3.6739
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.3591 0.0000
H 21 5.0700 1.7221 0.0000
H 22 2.5890 5.5786 7.1686 0.0000
H 23 2.8736 5.4445 6.9288 0.8768 0.0000
H 24 1.4245 4.7663 6.4838 2.0379 2.7144 0.0000
H 25 2.2901 5.6412 7.3571 1.9721 2.8059 0.8768
H 26 2.3470 5.6555 7.3358 1.1121 1.9721 1.2400
H 27 2.1342 4.5706 6.0755 1.2399 0.8768 2.3520
H 28 4.7432 4.0585 4.4924 5.0752 4.3589 5.8173
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 0.8768 0.0000
H 27 2.7145 2.0379 0.0000
H 28 6.4384 5.8870 3.8755 0.0000
ATOMIC CHARGES
N 1 -0.3237519485
N 2 -0.3404244495
N 3 -0.2187026539
N 4 -0.2164451815
N 5 -0.2144259429
C 6 0.1252967159
C 7 0.1479340921
C 8 0.0290464699
C 9 0.1825085971
C 10 -0.0683742641
C 11 -0.0781550572
C 12 0.0962898174
C 13 -0.0440004042
C 14 -0.0440004042
C 15 0.1205421168
H 16 0.0505366617
H 17 0.0505366617
H 18 0.1478314193
H 19 0.0586933290
H 20 0.1669464462
H 21 0.1027411620
H 22 0.0274275433
H 23 0.0274275433
H 24 0.0274275433
H 25 0.0274275433
H 26 0.0274275433
H 27 0.0274275433
H 28 0.1048115570
BOND ANGLES
8 1 7 C3 Npl Car 119.998
18 1 7 HC Npl Car 120.002
7 1 8 Car Npl C3 119.998
1 8 10 Npl C3 C2 119.998
1 8 16 Npl C3 HC 160.007
1 8 17 Npl C3 HC 79.998
18 1 8 HC Npl C3 120.000
1 8 10 Npl C3 C2 119.998
1 8 16 Npl C3 HC 160.007
1 8 17 Npl C3 HC 79.998
7 1 18 Car Npl HC 120.002
8 1 18 C3 Npl HC 120.000
12 2 6 Car Nar Car 108.101
2 6 7 Nar Car Car 132.149
2 6 9 Nar Car Car 107.850
20 2 6 HC Nar Car 125.946
2 6 7 Nar Car Car 132.149
2 6 9 Nar Car Car 107.850
6 2 12 Car Nar Car 108.101
2 12 21 Nar Car HC 125.951
20 2 12 HC Nar Car 125.953
2 12 21 Nar Car HC 125.951
6 2 20 Car Nar HC 125.946
12 2 20 Car Nar HC 125.953
15 3 7 Car Nar Car 119.998
7 3 15 Car Nar Car 119.998
3 15 28 Nar Car HC 120.002
12 4 9 Car Nar Car 108.101
9 4 12 Car Nar Car 108.101
4 12 21 Nar Car HC 125.951
15 5 9 Car Nar Car 120.001
9 5 15 Car Nar Car 120.001
5 15 28 Nar Car HC 120.000
9 6 7 Car Car Car 120.001
7 6 9 Car Car Car 120.001
16 8 10 HC C3 C2 79.995
8 10 11 C3 C2 C2 120.001
8 10 19 C3 C2 HC 119.997
17 8 10 HC C3 C2 160.004
8 10 11 C3 C2 C2 120.001
8 10 19 C3 C2 HC 119.997
10 8 16 C2 C3 HC 79.995
17 8 16 HC C3 HC 80.009
10 8 17 C2 C3 HC 160.004
16 8 17 HC C3 HC 80.009
19 10 11 HC C2 C2 120.002
10 11 13 C2 C2 C3 120.001
10 11 14 C2 C2 C3 119.999
11 10 19 C2 C2 HC 120.002
14 11 13 C3 C2 C3 120.001
11 13 24 C2 C3 HC 90.000
11 13 25 C2 C3 HC 179.974
11 13 26 C2 C3 HC 90.000
13 11 14 C3 C2 C3 120.001
11 14 22 C2 C3 HC 90.001
11 14 23 C2 C3 HC 179.974
11 14 27 C2 C3 HC 89.999
25 13 24 HC C3 HC 90.000
26 13 24 HC C3 HC 179.974
24 13 25 HC C3 HC 90.000
26 13 25 HC C3 HC 90.000
24 13 26 HC C3 HC 179.974
25 13 26 HC C3 HC 90.000
23 14 22 HC C3 HC 90.000
27 14 22 HC C3 HC 179.974
22 14 23 HC C3 HC 90.000
27 14 23 HC C3 HC 90.000
22 14 27 HC C3 HC 179.974
23 14 27 HC C3 HC 90.000
TORSION ANGLES
8 1 7 3 0.026
8 1 7 6 179.974
18 1 7 3 179.974
18 1 7 6 0.026
7 1 8 10 179.974
7 1 8 16 0.026
7 1 8 17 0.026
18 1 8 10 0.026
18 1 8 16 179.974
18 1 8 17 179.974
12 2 6 7 179.974
12 2 6 9 0.026
20 2 6 7 0.026
20 2 6 9 179.974
6 2 12 4 0.026
6 2 12 21 179.974
20 2 12 4 179.974
20 2 12 21 0.026
15 3 7 1 179.974
15 3 7 6 0.026
7 3 15 5 0.026
7 3 15 28 179.974
12 4 9 5 179.974
12 4 9 6 0.026
9 4 12 2 0.026
9 4 12 21 179.974
15 5 9 4 179.974
15 5 9 6 0.026
9 5 15 3 0.026
9 5 15 28 179.974
2 6 7 1 0.026
2 6 7 3 179.974
9 6 7 1 179.974
9 6 7 3 0.026
2 6 9 4 0.026
2 6 9 5 179.974
7 6 9 4 179.974
7 6 9 5 0.026
1 8 10 11 179.974
1 8 10 19 0.026
16 8 10 11 0.026
16 8 10 19 179.974
17 8 10 11 0.026
17 8 10 19 179.974
8 10 11 13 179.974
8 10 11 14 0.026
19 10 11 13 0.026
19 10 11 14 179.974
10 11 13 24 0.026
10 11 13 25 180.000
10 11 13 26 179.974
14 11 13 24 179.974
14 11 13 25 180.000
14 11 13 26 0.026
10 11 14 22 179.974
10 11 14 23 0.026
10 11 14 27 0.026
13 11 14 22 0.026
13 11 14 23 179.974
13 11 14 27 179.974
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