|
Admire |
|
|
|
ID: API-28707 CAS:105827-78-9 Supplier:APIchem SMILES:Clc1ncc(CN2CCN=C2N[N+](=O)[O-])cc1 ChemMol.com FORMULA: C9H10ClN5O2
MASS: 255.6610
EXACT MASS: 255.0523023
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 N 4 N 5 N 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 7.8170 0.0000
O 3 7.5787 1.7321 0.0000
N 4 4.5826 3.5129 2.9964 0.0000
N 5 6.0262 3.0883 1.8365 1.6181 0.0000
N 6 6.1679 1.7320 1.7321 1.7821 1.7820 0.0000
N 7 7.1550 1.0000 1.0001 2.6767 2.0885 0.9999
N 8 1.7320 6.4192 5.9736 3.0000 4.3397 4.7072
C 9 4.4634 4.2635 3.3804 1.0000 1.6180 2.5876
C 10 4.0000 3.8234 3.7189 1.0000 2.5876 2.1756
C 11 5.4210 4.0554 2.8220 1.6181 1.0001 2.5877
C 12 5.5796 2.6458 2.0000 1.0000 0.9999 1.0000
C 13 3.0000 4.8208 4.6617 1.7320 3.3317 3.1718
C 14 2.6457 5.3403 5.4392 2.6458 4.2636 3.8234
C 15 2.6458 5.4391 4.9781 2.0000 3.3805 3.7189
C 16 1.7320 6.3356 6.3629 3.4641 5.0580 4.7902
C 17 1.0000 6.8179 6.5981 3.6055 5.0902 5.1687
H 18 3.8480 4.6109 3.8953 1.1201 2.1989 2.8881
H 19 4.3712 4.8339 3.8281 1.6117 2.0015 3.1854
H 20 4.5875 3.2298 3.2836 1.0812 2.4337 1.6410
H 21 3.9399 3.9303 4.0805 1.5967 3.1347 2.4210
H 22 5.2294 4.6753 3.4115 2.0014 1.6116 3.1853
H 23 5.9794 4.1746 2.7401 2.1990 1.1202 2.8881
H 24 5.9830 1.8397 2.2901 1.9171 2.3266 0.6200
H 25 3.1407 5.1195 5.4146 2.8292 4.4272 3.7290
H 26 3.1408 5.2855 4.6408 1.7732 2.9435 3.5537
H 27 1.8397 6.7109 6.8541 4.0130 5.6210 5.2341
N 7 N 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 5.6582 0.0000
C 9 3.3317 2.7496 0.0000
C 10 3.1718 2.6458 1.7820 0.0000
C 11 3.0609 3.6928 1.0000 2.5877 0.0000
C 12 1.7320 3.9959 1.6180 1.7820 1.6181 0.0000
C 13 4.1646 1.7321 2.0886 1.0000 3.0608 2.6767
C 14 4.8208 2.0000 3.0884 1.7321 4.0555 3.5129
C 15 4.6617 1.0001 1.8366 1.7320 2.8220 2.9963
C 16 5.7899 1.7320 3.7047 2.6458 4.7031 4.3966
C 17 6.1572 1.0000 3.5687 3.0000 4.5513 4.5982
H 18 3.7316 2.1432 0.6200 1.5351 1.6116 2.0014
H 19 3.8802 2.6401 0.6201 2.2973 1.1202 2.1990
H 20 2.6398 3.2657 2.0508 0.6199 2.6729 1.4934
H 21 3.4136 2.8113 2.3985 0.6199 3.2016 2.2510
H 22 3.6807 3.5014 1.1202 2.8881 0.6200 2.1989
H 23 3.1768 4.2474 1.6116 3.1853 0.6200 2.0013
H 24 1.4158 4.6377 2.8490 2.0050 3.0317 1.4158
H 25 4.7057 2.6200 3.4316 1.8397 4.3523 3.5834
H 26 4.4385 1.4158 1.3374 1.8397 2.2803 2.7191
H 27 6.2292 2.2900 4.3079 3.1408 5.3039 4.9156
C 13 C 14 C 15 C 16 C 17 H 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0001 0.0000
C 15 1.0000 1.7321 0.0000
C 16 1.7321 1.0000 2.0000 0.0000
C 17 2.0000 1.7320 1.7321 1.0000 0.0000
H 18 1.5714 2.5634 1.2166 3.1119 2.9487 0.0000
H 19 2.3948 3.3786 1.8742 3.8565 3.5567 0.8297
H 20 1.5967 2.1829 2.3450 3.1512 3.5888 1.9700
H 21 1.0812 1.4156 2.0295 2.4060 2.9561 2.1071
H 22 3.1768 4.1747 2.7401 4.7095 4.4266 1.6169
H 23 3.6807 4.6754 3.4115 5.3161 5.1334 2.2129
H 24 2.9940 3.5084 3.6828 4.5003 4.9852 3.0316
H 25 1.4158 0.6200 2.2901 1.4158 2.2901 2.9680
H 26 1.4158 2.2901 0.6200 2.6200 2.2901 0.7494
H 27 2.2901 1.4157 2.6200 0.6200 1.4158 3.7217
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 2.6354 0.0000
H 21 2.8964 0.7970 0.0000
H 22 0.8704 3.0825 3.5075 0.0000
H 23 1.6170 3.2222 3.7936 0.8297 0.0000
H 24 3.4670 1.3975 2.0944 3.5992 3.4011 0.0000
H 25 3.7970 2.1355 1.3415 4.5448 4.9666 3.3289
H 26 1.2710 2.3980 2.2860 2.1412 2.8479 3.6214
H 27 4.4742 3.5955 2.8161 5.3246 5.9192 4.8939
H 25 H 26 H 27
---------------------------------
H 25 0.0000
H 26 2.8059 0.0000
H 27 1.6199 3.2400 0.0000
ATOMIC CHARGES
Cl 1 -0.0620274476
O 2 -0.5432081149
O 3 0.0818269660
N 4 -0.2132937070
N 5 -0.1095747687
N 6 0.0604043609
N 7 0.2246824806
N 8 -0.2431780685
C 9 0.0950126557
C 10 0.0875143384
C 11 0.1331839465
C 12 0.4283963908
C 13 0.0023872564
C 14 -0.0514490775
C 15 0.0352363645
C 16 -0.0244524074
C 17 0.1292214811
H 18 0.0666996231
H 19 0.0666996231
H 20 0.0685721507
H 21 0.0685721507
H 22 0.0723068551
H 23 0.0723068551
H 24 0.3337622341
H 25 0.0622613805
H 26 0.0833642587
H 27 0.0647722196
BOND ANGLES
10 4 9 C3 Npl C3 126.005
4 9 11 Npl C3 C3 108.010
4 9 18 Npl C3 HC 83.996
4 9 19 Npl C3 HC 167.988
12 4 9 C+ Npl C3 107.993
4 9 11 Npl C3 C3 108.010
4 9 18 Npl C3 HC 83.996
4 9 19 Npl C3 HC 167.988
9 4 10 C3 Npl C3 126.005
4 10 13 Npl C3 Car 119.999
4 10 20 Npl C3 HC 80.000
4 10 21 Npl C3 HC 160.002
12 4 10 C+ Npl C3 126.002
4 10 13 Npl C3 Car 119.999
4 10 20 Npl C3 HC 80.000
4 10 21 Npl C3 HC 160.002
9 4 12 C3 Npl C+ 107.993
10 4 12 C3 Npl C+ 126.002
12 5 11 C+ N2 C3 108.002
5 11 22 N2 C3 HC 168.005
5 11 23 N2 C3 HC 83.996
11 5 12 C3 N2 C+ 108.002
12 6 7 C+ Npl Ntr 119.999
24 6 7 HC Npl Ntr 120.007
7 6 12 Ntr Npl C+ 119.999
24 6 12 HC Npl C+ 119.994
7 6 24 Ntr Npl HC 120.007
12 6 24 C+ Npl HC 119.994
17 8 15 Car Nar Car 120.001
8 15 26 Nar Car HC 120.000
15 8 17 Car Nar Car 120.001
18 9 11 HC C3 C3 167.994
9 11 22 C3 C3 HC 84.003
9 11 23 C3 C3 HC 168.012
19 9 11 HC C3 C3 84.002
9 11 22 C3 C3 HC 84.003
9 11 23 C3 C3 HC 168.012
11 9 18 C3 C3 HC 167.994
19 9 18 HC C3 HC 83.992
11 9 19 C3 C3 HC 84.002
18 9 19 HC C3 HC 83.992
20 10 13 HC C3 Car 160.002
10 13 14 C3 Car Car 120.001
10 13 15 C3 Car Car 120.001
21 10 13 HC C3 Car 80.000
10 13 14 C3 Car Car 120.001
10 13 15 C3 Car Car 120.001
13 10 20 Car C3 HC 160.002
21 10 20 HC C3 HC 80.002
13 10 21 Car C3 HC 80.000
20 10 21 HC C3 HC 80.002
23 11 22 HC C3 HC 84.009
22 11 23 HC C3 HC 84.009
15 13 14 Car Car Car 119.998
13 14 16 Car Car Car 120.001
13 14 25 Car Car HC 119.998
14 13 15 Car Car Car 119.998
13 15 26 Car Car HC 120.002
25 14 16 HC Car Car 120.001
14 16 17 Car Car Car 120.001
14 16 27 Car Car HC 119.998
16 14 25 Car Car HC 120.001
27 16 17 HC Car Car 120.002
17 16 27 Car Car HC 120.002
TORSION ANGLES
10 4 9 11 179.974
10 4 9 18 0.026
10 4 9 19 0.026
12 4 9 11 0.026
12 4 9 18 179.974
12 4 9 19 179.974
9 4 10 13 0.026
9 4 10 20 179.974
9 4 10 21 179.974
12 4 10 13 179.974
12 4 10 20 0.026
12 4 10 21 0.026
9 4 12 5 0.026
9 4 12 6 179.974
10 4 12 5 179.974
10 4 12 6 0.026
12 5 11 9 0.026
12 5 11 22 179.974
12 5 11 23 179.974
11 5 12 4 0.026
11 5 12 6 179.974
12 6 7 2 179.974
12 6 7 3 0.026
24 6 7 2 0.026
24 6 7 3 179.974
7 6 12 4 179.974
7 6 12 5 0.026
24 6 12 4 0.026
24 6 12 5 179.974
17 8 15 13 0.026
17 8 15 26 179.974
15 8 17 1 179.974
15 8 17 16 0.026
4 9 11 5 0.026
4 9 11 22 179.974
4 9 11 23 179.974
18 9 11 5 179.974
18 9 11 22 0.026
18 9 11 23 0.026
19 9 11 5 179.974
19 9 11 22 0.026
19 9 11 23 0.026
4 10 13 14 179.974
4 10 13 15 0.026
20 10 13 14 0.026
20 10 13 15 179.974
21 10 13 14 0.026
21 10 13 15 179.974
10 13 14 16 179.974
10 13 14 25 0.026
15 13 14 16 0.026
15 13 14 25 179.974
10 13 15 8 179.974
10 13 15 26 0.026
14 13 15 8 0.026
14 13 15 26 179.974
13 14 16 17 0.026
13 14 16 27 179.974
25 14 16 17 179.974
25 14 16 27 0.026
14 16 17 1 179.974
14 16 17 8 0.026
27 16 17 1 0.026
27 16 17 8 179.974
|