|
Calcium dobesilate
calcium bis(2,5-dihydroxybenzenesulfonate) |
|
|
|
ID: BBC/439 CAS:20123-80-2 Supplier:Aronis SMILES:S(=O)(=O)(c1cc(ccc1O)O)[O-].S(=O)(=O)(c1cc(ccc1O)O)[O-].[Ca+2] FORMULA: C12H10CaO10S2
MASS: 418.4098
EXACT MASS: 417.9341295
INTERATOMIC DISTANCES
S 1 S 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
S 1 0.0000
S 2 6.0509 0.0000
C 3 1.3407 5.5213 0.0000
C 4 6.8065 1.3370 6.0510 0.0000
C 5 2.3167 6.5047 1.3344 6.8310 0.0000
C 6 6.4479 2.3000 5.4865 1.3236 6.0512 0.0000
O 7 1.3298 6.8052 2.6706 7.7189 3.5301 7.5207
O 8 5.5213 1.3407 5.2868 2.6777 6.4473 3.5261
O 9 1.3277 4.9368 1.8888 5.8385 3.1952 5.6914
O 10 1.3299 7.2380 1.8840 7.8798 2.0092 7.3671
O 11 7.2503 1.3406 6.8145 1.8919 7.8335 3.1880
O 12 4.9358 1.3236 4.2715 1.8861 5.1980 2.0058
C 13 2.3148 4.2383 1.3291 4.7221 2.3039 4.1889
C 14 8.1223 2.3127 7.3799 1.3291 8.1408 2.2977
C 15 3.5230 4.1704 2.2931 4.2634 2.6416 3.4105
C 16 8.9889 3.5215 8.1083 2.2977 8.7049 2.6541
C 17 3.5154 6.4438 2.2916 6.5086 1.3127 5.5315
C 18 7.5169 3.5129 6.4397 2.2917 6.7985 1.3277
C 19 3.9899 5.3853 2.6491 5.2959 2.2915 4.2477
C 20 8.7198 3.9862 7.6953 2.6492 8.1067 2.2977
O 21 2.6750 3.3766 2.3113 4.1839 3.5293 4.0370
O 22 8.7256 2.6750 8.1484 2.3091 9.0426 3.5184
Ca 23 3.9846 8.7016 5.3253 9.8024 6.1088 9.8305
O 24 7.5226 4.5916 6.3118 3.5056 6.4041 2.2917
O 25 4.6042 7.6761 3.5137 7.6175 2.2876 6.5349
O 7 O 8 O 9 O 10 O 11 O 12
------------------------------------------------------------------
O 7 0.0000
O 8 6.0511 0.0000
O 9 1.8817 4.2704 0.0000
O 10 1.8807 6.8026 2.6576 0.0000
O 11 7.8918 1.8960 6.0635 8.4798 0.0000
O 12 5.8336 1.8808 3.9542 6.0511 2.6643 0.0000
C 13 3.5337 4.1501 2.0206 3.1869 5.5532 2.9614
C 14 9.0010 3.5391 7.1194 9.2076 2.0152 3.1881
C 15 4.8033 4.4960 3.3467 4.1395 5.5068 2.8555
C 16 9.9684 4.8090 8.0954 9.9791 3.3355 4.1493
C 17 4.7900 6.6556 4.1476 3.3191 7.7826 5.1231
C 18 8.6614 4.8004 6.8790 8.3182 4.1481 3.3306
C 19 5.3197 5.7940 4.2092 4.1980 6.7059 4.0953
C 20 9.8150 5.3269 7.9890 9.5787 4.2067 4.2035
O 21 3.5405 2.9806 1.6699 3.8801 4.5998 2.2980
O 22 9.4575 3.5446 7.6004 9.9016 1.6601 3.8779
Ca 23 2.6549 7.6750 4.1876 4.2165 9.5702 7.9695
O 24 8.7631 5.7880 7.1089 8.1324 5.3952 4.0893
O 25 5.7880 7.9651 5.4007 4.0894 9.0067 6.3672
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 6.0510 0.0000
C 15 1.3282 5.5466 0.0000
C 16 6.7922 1.3236 6.0637 0.0000
C 17 2.6491 7.7596 2.2806 8.1388 0.0000
C 18 5.2089 2.6451 4.2060 2.2905 6.0593 0.0000
C 19 2.2916 6.5086 1.3065 6.8286 1.3291 4.7304
C 20 6.4319 2.2917 5.4964 1.3235 7.3799 1.3208
O 21 1.3387 5.4806 2.3168 6.4283 3.9878 5.2571
O 22 6.8385 1.3349 6.5358 2.3000 8.7997 3.9800
Ca 23 6.0976 10.9996 7.4039 12.0984 7.4006 11.0520
O 24 5.2298 3.9854 4.0199 3.5255 5.4619 1.3405
O 25 3.9925 8.8149 3.5133 9.0552 1.3434 6.8629
C 19 C 20 O 21 O 22 Ca 23 O 24
------------------------------------------------------------------
C 19 0.0000
C 20 6.0510 0.0000
O 21 3.5146 6.3326 0.0000
O 22 7.6028 3.5105 6.0509 0.0000
Ca 23 7.9744 12.1205 5.7984 11.2174 0.0000
O 24 4.1647 2.3194 5.6075 5.3203 11.2873 0.0000
O 25 2.3235 8.1648 5.3312 9.9253 8.2989 6.0511
O 25
-----------
O 25 0.0000
ATOMIC CHARGES
S 1 0.0000000000
S 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
O 7 -1.0000000000
O 8 -1.0000000000
O 9 0.0000000000
O 10 0.0000000000
O 11 0.0000000000
O 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
C 17 0.0000000000
C 18 0.0000000000
C 19 0.0000000000
C 20 0.0000000000
O 21 0.0000000000
O 22 0.0000000000
Ca 23 0.0000000000
O 24 0.0000000000
O 25 0.0000000000
BOND ANGLES
17 19 15 Car Car Car 119.836
19 15 13 Car Car Car 120.864
18 20 16 Car Car Car 120.036
20 16 14 Car Car Car 119.929
15 19 17 Car Car Car 119.836
19 17 5 Car Car Car 120.310
16 20 18 Car Car Car 120.036
20 18 6 Car Car Car 120.347
TORSION ANGLES
5 3 1 7 0.026
5 3 1 9 179.974
5 3 1 10 0.026
13 3 1 7 179.974
13 3 1 9 0.026
13 3 1 10 179.974
6 4 2 8 179.974
6 4 2 11 179.974
6 4 2 12 0.026
14 4 2 8 0.026
14 4 2 11 0.026
14 4 2 12 179.974
17 5 3 1 179.974
17 5 3 13 0.026
18 6 4 2 179.974
18 6 4 14 0.026
15 13 3 1 179.974
15 13 3 5 0.026
21 13 3 1 0.026
21 13 3 5 179.974
16 14 4 2 179.974
16 14 4 6 0.026
22 14 4 2 0.026
22 14 4 6 179.974
19 15 13 3 0.026
19 15 13 21 179.974
20 16 14 4 0.026
20 16 14 22 179.974
25 17 5 3 179.974
19 17 5 3 0.026
24 18 6 4 179.974
20 18 6 4 0.026
17 19 15 13 0.026
18 20 16 14 0.026
15 19 17 5 0.026
15 19 17 25 179.974
16 20 18 6 0.026
16 20 18 24 179.974
|