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ID: API-28844 CAS:105219-56-5 Supplier:APIchem SMILES:Clc1c(C2=NCc3n(c4sc(CCC(=O)N5CCOCC5)cc24)c(nn3)C)cccc1 ChemMol.com FORMULA: C22H22ClN5O2S
MASS: 455.9604
EXACT MASS: 455.1182736
INTERATOMIC DISTANCES
Cl 1 S 2 O 3 O 4 N 5 N 6
------------------------------------------------------------------
Cl 1 0.0000
S 2 4.5845 0.0000
O 3 9.7914 5.2992 0.0000
O 4 7.2186 3.6728 3.6056 0.0000
N 5 7.9820 3.7016 2.0000 1.7320 0.0000
N 6 3.8939 1.7572 6.7317 5.4292 5.3464 0.0000
N 7 1.6573 3.1962 8.4941 6.3508 6.8157 2.2470
N 8 4.2396 3.3485 7.9792 7.0173 6.7942 1.6117
N 9 5.0283 3.0691 7.2038 6.6304 6.1878 1.6094
C 10 8.8469 4.6765 1.7320 2.0000 1.0000 6.3409
C 11 8.0769 3.5672 1.7321 2.6458 1.0001 5.0325
C 12 5.3849 1.7764 4.5825 1.9999 2.6457 3.4971
C 13 6.2511 2.0845 3.6056 1.7320 1.7321 3.8204
C 14 4.5212 0.9941 5.2915 2.9999 3.4641 2.5703
C 15 2.9982 1.6117 6.8039 4.5573 5.0499 1.8019
C 16 3.7359 0.9941 6.2741 4.5573 4.6944 1.0000
C 17 7.1157 3.0843 3.0000 1.0000 0.9999 4.8186
C 18 9.0176 4.4626 1.0000 3.4641 1.7321 5.8045
C 19 9.7133 5.3907 1.0001 3.0000 1.7321 6.9695
C 20 3.6086 1.6094 6.2636 3.6729 4.3906 2.5893
C 21 2.0000 2.5893 7.8028 5.4292 6.0306 2.2470
C 22 3.4203 2.7047 7.7242 6.3508 6.3412 0.9999
C 23 2.4846 3.2384 8.4620 6.7204 6.9400 1.8019
C 24 4.8528 2.0996 6.3699 5.6365 5.2391 0.9940
C 25 1.7321 3.2702 8.2474 5.5048 6.3696 3.2296
C 26 5.6517 1.9849 5.4323 5.0974 4.4586 1.7763
C 27 1.0000 4.2251 9.2474 6.4512 7.3650 3.9354
C 28 2.6457 3.2448 7.7886 4.7764 5.8399 3.7088
C 29 1.7320 4.9841 9.7800 6.7412 7.8388 4.8855
C 30 3.0000 4.1856 8.4141 5.1614 6.4271 4.7049
C 31 2.6457 4.9675 9.3964 6.1608 7.4148 5.2147
H 32 8.4752 4.4872 2.3452 1.4332 1.0813 6.2041
H 33 9.2697 5.2155 2.0295 2.1944 1.5967 6.9057
H 34 7.9817 3.4072 2.0295 3.1512 1.5968 4.7239
H 35 7.4571 2.9582 2.3451 2.4059 1.0812 4.4683
H 36 5.0318 2.0449 5.1245 2.1943 3.1512 3.6432
H 37 5.8220 2.3930 4.3997 1.4331 2.4059 4.1170
H 38 6.6850 2.2920 3.1102 2.0295 1.4156 3.9352
H 39 5.8934 1.5256 3.8982 2.3451 2.1829 3.2294
H 40 9.9270 5.7309 1.5968 2.9561 2.0295 7.3657
H 41 10.3270 5.9752 1.0813 3.5890 2.3452 7.5236
H 42 9.5092 4.9314 1.0812 4.0761 2.3451 6.1708
H 43 8.7365 4.1535 1.5967 3.7221 2.0296 5.3741
H 44 3.5578 2.2072 6.5485 3.6663 4.6121 3.1666
H 45 2.9021 3.6456 8.7633 7.2155 7.3297 2.0318
H 46 2.1404 3.8125 9.0638 7.2155 7.5102 2.4219
H 47 5.3318 1.3729 5.2306 4.5592 4.0650 1.5943
H 48 6.1765 2.1572 4.8635 4.8373 4.0237 2.3459
H 49 6.0187 2.6006 5.6946 5.6522 4.8992 2.1301
H 50 3.1408 2.7778 7.1721 4.1740 5.2203 3.4992
H 51 1.8396 5.5591 10.3981 7.3543 8.4586 5.3505
H 52 3.6200 4.3636 8.2377 4.8602 6.2387 5.0816
H 53 3.1407 5.5349 9.8082 6.4771 7.8148 5.8322
N 7 N 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 2.7047 0.0000
N 9 3.4079 0.9941 0.0000
C 10 7.7478 7.7942 7.1811 0.0000
C 11 6.7623 6.3503 5.6403 1.7320 0.0000
C 12 4.3803 5.1056 4.8378 3.4641 3.0000 0.0000
C 13 5.1023 5.3684 4.9201 2.6458 2.0000 0.9999
C 14 3.4079 4.1808 4.0157 4.3589 3.6056 1.0000
C 15 1.8020 3.1961 3.4078 5.9633 5.0830 2.5788
C 16 2.2470 2.5892 2.5702 5.6654 4.5433 2.5788
C 17 6.0505 6.3568 5.8725 1.7320 1.7320 1.7321
C 18 7.6535 7.0057 6.2142 2.0000 1.0000 4.0000
C 19 8.5367 8.3369 7.6401 0.9999 2.0000 4.3588
C 20 2.7047 4.1065 4.1807 5.2388 4.5922 1.7764
C 21 1.0000 3.2384 3.7205 6.9276 6.0830 3.4971
C 22 1.8020 0.9941 1.6095 7.3338 6.0303 4.3803
C 23 1.0000 1.7572 2.5702 7.9123 6.7412 4.7205
C 24 3.1962 1.6094 0.9940 6.2368 4.7499 3.8562
C 25 1.6934 4.2144 4.7205 7.1938 6.5663 3.7345
C 26 4.0172 2.5787 1.7763 5.4419 3.8677 3.5374
C 27 1.9342 4.6373 5.2919 8.1785 7.5653 4.7255
C 28 2.6196 4.9287 5.2919 6.5857 6.1738 3.2062
C 29 2.9340 5.6372 6.2805 8.5818 8.1455 5.2006
C 30 3.4249 5.8792 6.2805 7.0802 6.8724 3.8725
C 31 3.5501 6.1894 6.7205 8.0789 7.8325 4.8353
H 32 7.4585 7.7127 7.1665 0.6201 2.0296 3.1021
H 33 8.2332 8.3801 7.7845 0.6200 2.3451 3.8917
H 34 6.5882 5.9501 5.1880 2.3451 0.6200 3.1670
H 35 6.1504 5.8362 5.1736 2.0295 0.6199 2.4267
H 36 4.1891 5.2501 5.0946 3.8917 3.5889 0.6201
H 37 4.9178 5.7256 5.4474 3.1021 2.9561 0.6200
H 38 5.4412 5.4090 4.8570 2.4059 1.4331 1.5967
H 39 4.6465 4.7600 4.3001 3.1512 2.1944 1.0812
H 40 8.8242 8.7804 8.1202 1.0812 2.5069 4.5429
H 41 9.1349 8.8566 8.1295 1.5968 2.5069 4.9780
H 42 8.1021 7.2811 6.4417 2.5068 1.5968 4.5875
H 43 7.3135 6.5017 5.6793 2.5068 1.0813 3.9399
H 44 2.9374 4.6371 4.7695 5.3901 4.9290 1.9694
H 45 1.5816 1.4294 2.3702 8.3147 7.0604 5.2195
H 46 1.0528 2.1813 3.0805 8.4743 7.3395 5.2196
H 47 3.7408 2.7666 2.1302 5.0617 3.5839 2.9312
H 48 4.5622 3.1892 2.3459 4.9862 3.3541 3.4721
H 49 4.3647 2.5326 1.5943 5.8630 4.2240 4.1475
H 50 2.8188 4.8575 5.1070 5.9674 5.5666 2.5896
H 51 3.2825 5.9769 6.6795 9.2010 8.7594 5.8197
H 52 3.9789 6.3435 6.6795 6.8235 6.7642 3.7878
H 53 4.1528 6.8046 7.3405 8.4311 8.2839 5.2848
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7320 0.0000
C 15 3.3235 1.6095 0.0000
C 16 3.0518 1.6095 1.0000 0.0000
C 17 1.0001 2.6458 4.2551 4.0465 0.0000
C 18 3.0001 4.5826 6.0194 5.4135 2.6458 0.0000
C 19 3.4641 5.1961 6.7791 6.3844 2.6457 1.7321
C 20 2.6707 0.9941 0.9941 1.6117 3.5073 5.5737
C 21 4.2996 2.5703 1.0001 1.8020 5.2069 7.0186
C 22 4.7867 3.4079 2.2469 1.8019 5.7867 6.7890
C 23 5.2917 3.7205 2.2469 2.2469 6.2805 7.5607
C 24 3.9286 3.0692 2.7047 1.7572 4.8872 5.3969
C 25 4.6550 2.9610 1.6934 2.6579 5.4634 7.5393
C 26 3.3657 2.9628 3.1323 2.1343 4.2502 4.4469
C 27 5.6537 3.9605 2.6196 3.5241 6.4506 8.5364
C 28 4.1902 2.6481 1.9343 2.9202 4.8812 7.1690
C 29 6.1763 4.5658 3.4249 4.3860 6.8809 9.1351
C 30 4.8724 3.4891 2.9341 3.9173 5.4372 7.8724
C 31 5.8340 4.3694 3.5502 4.5497 6.4284 8.8320
H 32 2.4060 4.0507 5.6595 5.4577 1.4156 2.5069
H 33 3.1512 4.8281 6.4376 6.1970 2.1828 2.5068
H 34 2.1943 3.6167 4.9863 4.3439 2.1828 1.0813
H 35 1.4332 2.9898 4.4637 3.9403 1.4156 1.5968
H 36 1.5967 1.0812 2.4247 2.6647 2.1830 4.5876
H 37 1.0812 1.5967 3.1258 3.1929 1.4156 3.9399
H 38 0.6201 2.1829 3.7082 3.2860 1.0813 2.4267
H 39 0.6200 1.4155 2.9119 2.5145 1.5968 3.1672
H 40 3.7221 5.4395 7.0427 6.7231 2.8113 2.3451
H 41 4.0762 5.8078 7.3851 6.9675 3.2657 2.0296
H 42 3.5889 5.1245 6.5141 5.8553 3.2657 0.6200
H 43 2.9562 4.3998 5.7464 5.0664 2.8114 0.6200
H 44 2.9468 1.4478 1.4480 2.2101 3.6696 5.9246
H 45 5.7252 4.2229 2.8184 2.6777 6.7223 7.8349
H 46 5.8411 4.2230 2.6778 2.8184 6.8213 8.1697
H 47 2.8301 2.3442 2.6406 1.6674 3.7559 4.2734
H 48 3.1284 3.0634 3.5162 2.5435 3.9318 3.8706
H 49 3.9262 3.5818 3.6632 2.6645 4.7738 4.6964
H 50 3.5776 2.0851 1.6998 2.6138 4.2613 6.5636
H 51 6.7937 5.1730 3.9788 4.9174 7.5009 9.7475
H 52 4.7766 3.5651 3.2826 4.2281 5.2397 7.7604
H 53 6.2844 4.8904 4.1529 5.1528 6.8196 9.2838
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 6.1174 0.0000
C 21 7.7620 1.7572 0.0000
C 22 7.9694 3.1961 2.2470 0.0000
C 23 8.6212 3.2384 1.8019 1.0000 0.0000
C 24 6.7426 3.3485 3.2385 1.6117 2.5892 0.0000
C 25 8.0916 1.9849 0.9999 3.2295 2.6579 4.2144
C 26 5.8677 3.5213 3.8686 2.5818 3.5274 1.0000
C 27 9.0842 2.9845 1.7320 3.7088 2.9202 4.9287
C 28 7.5266 1.6810 1.7321 3.9353 3.5241 4.6373
C 29 9.5261 3.5720 2.6457 4.7049 3.9173 5.8792
C 30 8.0544 2.5841 2.6457 4.8855 4.3859 5.6372
C 31 9.0512 3.4125 3.0000 5.2147 4.5497 6.1894
H 32 1.5967 4.8729 6.5978 7.1823 7.6950 6.1975
H 33 1.0812 5.6652 7.3837 7.8935 8.4410 6.8336
H 34 2.5069 4.6103 5.9818 5.7100 6.4799 4.3409
H 35 2.5068 3.9789 5.4636 5.4681 6.1521 4.2511
H 36 4.8281 1.4887 3.2449 4.4439 4.6530 4.1402
H 37 4.0506 2.2459 3.9996 4.9948 5.3073 4.4620
H 38 3.1021 3.1633 4.7034 4.9279 5.5289 3.8854
H 39 3.8918 2.4079 3.9082 4.2076 4.7614 3.3088
H 40 0.6200 6.3185 8.0086 8.3629 8.9692 7.2006
H 41 0.6201 6.7342 8.3709 8.5232 9.1973 7.2541
H 42 2.0295 6.1184 7.5094 7.1385 7.9515 5.6819
H 43 2.3451 5.3931 6.7381 6.3433 7.1545 4.8984
H 44 6.3134 0.6201 1.9397 3.6948 3.6096 3.9585
H 45 8.9817 3.8124 2.4219 1.0528 0.6200 2.6275
H 46 9.2026 3.6456 2.0318 1.5817 0.6201 3.1894
H 47 5.5713 2.9382 3.4588 2.5372 3.3961 1.1767
H 48 5.3473 3.7603 4.3298 3.1925 4.1237 1.6200
H 49 6.2120 4.1151 4.3288 2.7682 3.7578 1.1766
H 50 6.9067 1.1706 1.8397 3.8794 3.6244 4.3680
H 51 10.1461 4.1789 3.1407 5.0815 4.2281 6.3434
H 52 7.8120 2.7589 3.1408 5.3505 4.9175 5.9769
H 53 9.4153 3.9570 3.6200 5.8321 5.1528 6.8046
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 4.7813 0.0000
C 27 1.0000 5.5990 0.0000
C 28 1.0000 5.0268 1.7320 0.0000
C 29 1.7320 6.4995 0.9999 1.9999 0.0000
C 30 1.7321 6.0136 2.0000 0.9999 1.7320 0.0000
C 31 2.0001 6.6822 1.7321 1.7320 1.0000 1.0000
H 32 6.7931 5.4715 7.7651 6.1330 8.1186 6.5748
H 33 7.5898 6.0525 8.5621 6.9274 8.9104 7.3535
H 34 6.5487 3.4126 7.5398 6.2471 8.1823 7.0092
H 35 5.9497 3.4197 6.9483 5.5741 7.5384 6.2944
H 36 3.3321 3.9493 4.3009 2.6985 4.6980 3.2948
H 37 4.1280 4.0952 5.0980 3.4836 5.4803 4.0223
H 38 5.1427 3.1903 6.1425 4.7424 6.7123 5.4603
H 39 4.3736 2.7611 5.3720 4.0319 5.9760 4.8074
H 40 8.2688 6.3570 9.2508 7.6425 9.6340 8.1021
H 41 8.7099 6.3533 9.7031 8.1465 10.1459 8.6692
H 42 8.0693 4.7033 9.0626 7.7345 9.6878 8.4584
H 43 7.3249 3.9274 8.3137 7.0319 8.9650 7.7910
H 44 1.8384 4.1391 2.7978 1.2449 3.2319 2.0413
H 45 3.2638 3.6161 3.4541 4.1427 4.4405 4.9948
H 46 2.7217 4.1401 2.7631 3.6689 3.7301 4.4430
H 47 4.3220 0.6201 5.1877 4.4905 6.0521 5.4663
H 48 5.1987 0.6200 6.0604 5.3485 6.9288 6.3156
H 49 5.2736 0.6200 6.0461 5.5805 6.9734 6.5738
H 50 1.4158 4.6509 2.2901 0.6200 2.6200 1.4157
H 51 2.2901 7.0093 1.4157 2.6200 0.6200 2.2901
H 52 2.2901 6.2675 2.6200 1.4158 2.2901 0.6200
H 53 2.6201 7.2822 2.2901 2.2901 1.4158 1.4158
C 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
C 31 0.0000
H 32 7.5749 0.0000
H 33 8.3533 0.7970 0.0000
H 34 7.9431 2.6464 2.9532 0.0000
H 35 7.2456 2.1562 2.6462 0.7970 0.0000
H 36 4.2721 3.4641 4.2612 3.7808 3.0299 0.0000
H 37 5.0129 2.6670 3.4641 3.2390 2.4519 0.7971
H 38 6.4108 2.3122 2.9753 1.5762 0.8348 2.2064
H 39 5.7307 2.9754 3.6918 2.2153 1.5764 1.6889
H 40 9.1021 1.5278 0.7847 3.0557 2.9499 4.9563
H 41 9.6666 2.1653 1.5279 2.9500 3.0557 5.4480
H 42 9.4108 3.0557 2.9498 1.5279 2.1652 5.1826
H 43 8.7272 2.9500 3.0557 0.7848 1.5279 4.5500
H 44 2.9352 4.9674 5.7644 5.0115 4.3303 1.5036
H 45 5.1212 8.1308 8.8605 6.7548 6.4887 5.1941
H 46 4.4685 8.2368 8.9923 7.0895 6.7457 5.1025
H 47 6.1735 5.0363 5.6606 3.2027 3.0754 3.3310
H 48 7.0419 5.0685 5.6033 2.8614 2.9570 3.9552
H 49 7.2083 5.9396 6.4800 3.7151 3.8338 4.5680
H 50 2.2901 5.5194 6.3147 5.6563 4.9709 2.0788
H 51 1.4158 8.7355 9.5266 8.7882 8.1509 5.3180
H 52 1.4158 6.2899 7.0524 6.9543 6.2097 3.1799
H 53 0.6200 7.9048 8.6704 8.4250 7.7087 4.7002
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 1.6889 0.0000
H 39 1.4515 0.7971 0.0000
H 40 4.1621 3.4440 4.2097 0.0000
H 41 4.6694 3.6945 4.4884 0.7971 0.0000
H 42 4.5499 3.0000 3.7118 2.6463 2.1562 0.0000
H 43 3.9768 2.3439 3.0001 2.9532 2.6463 0.7970
H 44 2.3005 3.4979 2.7970 6.4581 6.9334 6.4922
H 45 5.8187 5.9141 5.1690 9.3574 9.5440 8.1902
H 46 5.7905 6.1042 5.3278 9.5375 9.7838 8.5663
H 47 3.5004 2.7276 2.2141 6.0245 6.0905 4.6031
H 48 3.9786 2.8519 2.5626 5.8587 5.8111 4.1016
H 49 4.6965 3.6993 3.3337 6.7303 6.6635 4.8807
H 50 2.8655 4.1375 3.4421 7.0260 7.5267 7.1341
H 51 6.0998 7.3264 6.5856 10.2521 10.7658 10.2971
H 52 3.8422 5.3839 4.7911 7.8160 8.4197 8.3599
H 53 5.4093 6.8750 6.2222 9.4318 10.0259 9.8720
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 5.7961 0.0000
H 45 7.3946 4.2094 0.0000
H 46 7.7695 3.9451 0.7732 0.0000
H 47 3.8091 3.5520 3.5899 4.0162 0.0000
H 48 3.3340 4.3639 4.2318 4.7398 0.8768 0.0000
H 49 4.1362 4.7347 3.7463 4.3499 1.2400 0.8768
H 50 6.4408 0.6453 4.2419 3.8659 4.0847 4.9210
H 51 9.5699 3.8506 4.7047 3.9596 6.5845 7.4597
H 52 7.7276 2.1580 5.5325 5.0118 5.6943 6.5185
H 53 9.2068 3.4442 5.7166 5.0483 6.7647 7.6293
H 49 H 50 H 51 H 52 H 53
-------------------------------------------------------
H 49 0.0000
H 50 5.2293 0.0000
H 51 7.4615 3.2400 0.0000
H 52 6.8487 1.6200 2.8059 0.0000
H 53 7.8147 2.8059 1.6200 1.6200 0.0000
ATOMIC CHARGES
Cl 1 -0.0828640990
S 2 -0.0749420845
O 3 -0.3766700018
O 4 -0.2755912260
N 5 -0.2970958539
N 6 -0.2748941057
N 7 -0.2747915884
N 8 -0.1320725561
N 9 -0.1342306623
C 10 0.0381695118
C 11 0.0381695118
C 12 -0.0130787642
C 13 0.0286095804
C 14 -0.0071075059
C 15 0.0320416403
C 16 0.0966095189
C 17 0.2160183026
C 18 0.0634612875
C 19 0.0634612875
C 20 -0.0402526963
C 21 0.0770798567
C 22 0.1598482091
C 23 0.1004227932
C 24 0.1352952433
C 25 0.0188979656
C 26 -0.0040765248
C 27 0.0501327535
C 28 -0.0511587863
C 29 -0.0427479174
C 30 -0.0610507269
C 31 -0.0603434610
H 32 0.0487049986
H 33 0.0487049986
H 34 0.0487049986
H 35 0.0487049986
H 36 0.0322847070
H 37 0.0322847070
H 38 0.0361686054
H 39 0.0361686054
H 40 0.0575343334
H 41 0.0575343334
H 42 0.0575343334
H 43 0.0575343334
H 44 0.0632771597
H 45 0.0589587015
H 46 0.0589587015
H 47 0.0308114080
H 48 0.0308114080
H 49 0.0308114080
H 50 0.0624530017
H 51 0.0632258486
H 52 0.0617777137
H 53 0.0618017948
BOND ANGLES
16 2 14 Car S2 Car 108.103
2 14 20 S2 Car Car 108.092
14 2 16 Car S2 Car 108.103
19 3 18 C3 O3 C3 120.000
3 18 42 O3 C3 HC 80.001
3 18 43 O3 C3 HC 160.000
18 3 19 C3 O3 C3 120.000
3 19 40 O3 C3 HC 159.996
3 19 41 O3 C3 HC 79.998
11 5 10 C3 Nam C3 119.994
5 10 19 Nam C3 C3 120.008
5 10 32 Nam C3 HC 80.004
5 10 33 Nam C3 HC 159.995
17 5 10 C2 Nam C3 120.003
5 10 19 Nam C3 C3 120.008
5 10 32 Nam C3 HC 80.004
5 10 33 Nam C3 HC 159.995
10 5 11 C3 Nam C3 119.994
5 11 18 Nam C3 C3 119.999
5 11 34 Nam C3 HC 159.996
5 11 35 Nam C3 HC 79.996
17 5 11 C2 Nam C3 120.003
5 11 18 Nam C3 C3 119.999
5 11 34 Nam C3 HC 159.996
5 11 35 Nam C3 HC 79.996
10 5 17 C3 Nam C2 120.003
11 5 17 C3 Nam C2 120.003
22 6 16 Car Nar Car 128.569
24 6 16 Car Nar Car 123.578
16 6 22 Car Nar Car 128.569
6 22 23 Nar Car C3 128.573
24 6 22 Car Nar Car 107.853
6 22 23 Nar Car C3 128.573
16 6 24 Car Nar Car 123.578
6 24 26 Nar Car C3 125.949
22 6 24 Car Nar Car 107.853
6 24 26 Nar Car C3 125.949
23 7 21 C3 N2 C2 128.565
7 21 25 N2 C2 Car 115.717
21 7 23 C2 N2 C3 128.565
7 23 45 N2 C3 HC 154.279
7 23 46 N2 C3 HC 77.135
22 8 9 Car Nar Nar 108.101
8 9 24 Nar Nar Car 108.094
9 8 22 Nar Nar Car 108.101
8 22 23 Nar Car C3 123.578
32 10 19 HC C3 C3 159.988
10 19 40 C3 C3 HC 80.007
10 19 41 C3 C3 HC 160.005
33 10 19 HC C3 C3 79.997
10 19 40 C3 C3 HC 80.007
10 19 41 C3 C3 HC 160.005
19 10 32 C3 C3 HC 159.988
33 10 32 HC C3 HC 79.991
19 10 33 C3 C3 HC 79.997
32 10 33 HC C3 HC 79.991
34 11 18 HC C3 C3 80.005
11 18 42 C3 C3 HC 159.998
11 18 43 C3 C3 HC 79.999
35 11 18 HC C3 C3 160.005
11 18 42 C3 C3 HC 159.998
11 18 43 C3 C3 HC 79.999
18 11 34 C3 C3 HC 80.005
35 11 34 HC C3 HC 80.000
18 11 35 C3 C3 HC 160.005
34 11 35 HC C3 HC 80.000
14 12 13 Car C3 C3 120.003
12 13 17 C3 C3 C2 120.002
12 13 38 C3 C3 HC 160.003
12 13 39 C3 C3 HC 80.002
36 12 13 HC C3 C3 160.003
12 13 17 C3 C3 C2 120.002
12 13 38 C3 C3 HC 160.003
12 13 39 C3 C3 HC 80.002
37 12 13 HC C3 C3 80.002
12 13 17 C3 C3 C2 120.002
12 13 38 C3 C3 HC 160.003
12 13 39 C3 C3 HC 80.002
13 12 14 C3 C3 Car 120.003
12 14 20 C3 Car Car 125.961
36 12 14 HC C3 Car 79.994
12 14 20 C3 Car Car 125.961
37 12 14 HC C3 Car 159.995
12 14 20 C3 Car Car 125.961
13 12 36 C3 C3 HC 160.003
14 12 36 Car C3 HC 79.994
37 12 36 HC C3 HC 80.000
13 12 37 C3 C3 HC 80.002
14 12 37 Car C3 HC 159.995
36 12 37 HC C3 HC 80.000
38 13 17 HC C3 C2 79.996
39 13 17 HC C3 C2 159.996
17 13 38 C2 C3 HC 79.996
39 13 38 HC C3 HC 80.000
17 13 39 C2 C3 HC 159.996
38 13 39 HC C3 HC 80.000
20 15 16 Car Car Car 107.854
21 15 16 C2 Car Car 128.574
16 15 20 Car Car Car 107.854
15 20 44 Car Car HC 125.960
21 15 20 C2 Car Car 123.572
15 20 44 Car Car HC 125.960
16 15 21 Car Car C2 128.574
15 21 25 Car C2 Car 115.714
20 15 21 Car Car C2 123.572
15 21 25 Car C2 Car 115.714
43 18 42 HC C3 HC 80.000
42 18 43 HC C3 HC 80.000
41 19 40 HC C3 HC 79.998
40 19 41 HC C3 HC 79.998
46 23 45 HC C3 HC 77.143
45 23 46 HC C3 HC 77.143
28 25 27 Car Car Car 119.993
25 27 29 Car Car Car 120.000
27 25 28 Car Car Car 119.993
25 28 30 Car Car Car 120.007
25 28 50 Car Car HC 119.997
48 26 47 HC C3 HC 89.993
49 26 47 HC C3 HC 179.974
47 26 48 HC C3 HC 89.993
49 26 48 HC C3 HC 90.000
47 26 49 HC C3 HC 179.974
48 26 49 HC C3 HC 90.000
50 28 30 HC Car Car 119.996
28 30 31 Car Car Car 120.000
28 30 52 Car Car HC 120.009
30 28 50 Car Car HC 119.996
51 29 31 HC Car Car 119.997
29 31 53 Car Car HC 120.003
31 29 51 Car Car HC 119.997
52 30 31 HC Car Car 119.991
30 31 53 Car Car HC 120.004
31 30 52 Car Car HC 119.991
TORSION ANGLES
16 2 14 12 179.974
16 2 14 20 0.026
14 2 16 6 179.974
14 2 16 15 0.026
19 3 18 11 0.026
19 3 18 42 179.974
19 3 18 43 179.974
18 3 19 10 0.026
18 3 19 40 179.974
18 3 19 41 179.974
11 5 10 19 0.026
11 5 10 32 179.974
11 5 10 33 179.974
17 5 10 19 179.974
17 5 10 32 0.026
17 5 10 33 0.026
10 5 11 18 0.026
10 5 11 34 179.974
10 5 11 35 179.974
17 5 11 18 179.974
17 5 11 34 0.026
17 5 11 35 0.026
10 5 17 4 0.026
10 5 17 13 179.974
11 5 17 4 179.974
11 5 17 13 0.026
22 6 16 2 179.974
22 6 16 15 0.026
24 6 16 2 0.026
24 6 16 15 179.974
16 6 22 8 179.974
16 6 22 23 0.026
24 6 22 8 0.026
24 6 22 23 179.974
16 6 24 9 179.974
16 6 24 26 0.026
22 6 24 9 0.026
22 6 24 26 179.974
23 7 21 15 0.026
23 7 21 25 179.974
21 7 23 22 0.026
21 7 23 45 179.974
21 7 23 46 179.974
22 8 9 24 0.026
9 8 22 6 0.026
9 8 22 23 179.974
8 9 24 6 0.026
8 9 24 26 179.974
5 10 19 3 0.026
5 10 19 40 179.974
5 10 19 41 179.974
32 10 19 3 179.974
32 10 19 40 0.026
32 10 19 41 0.026
33 10 19 3 179.974
33 10 19 40 0.026
33 10 19 41 0.026
5 11 18 3 0.026
5 11 18 42 179.974
5 11 18 43 179.974
34 11 18 3 179.974
34 11 18 42 0.026
34 11 18 43 0.026
35 11 18 3 179.974
35 11 18 42 0.026
35 11 18 43 0.026
14 12 13 17 179.974
14 12 13 38 0.026
14 12 13 39 0.026
36 12 13 17 0.026
36 12 13 38 179.974
36 12 13 39 179.974
37 12 13 17 0.026
37 12 13 38 179.974
37 12 13 39 179.974
13 12 14 2 0.026
13 12 14 20 179.974
36 12 14 2 179.974
36 12 14 20 0.026
37 12 14 2 179.974
37 12 14 20 0.026
12 13 17 4 0.026
12 13 17 5 179.974
38 13 17 4 179.974
38 13 17 5 0.026
39 13 17 4 179.974
39 13 17 5 0.026
2 14 20 15 0.026
2 14 20 44 179.974
12 14 20 15 179.974
12 14 20 44 0.026
20 15 16 2 0.026
20 15 16 6 179.974
21 15 16 2 179.974
21 15 16 6 0.026
16 15 20 14 0.026
16 15 20 44 179.974
21 15 20 14 179.974
21 15 20 44 0.026
16 15 21 7 0.026
16 15 21 25 179.974
20 15 21 7 179.974
20 15 21 25 0.026
7 21 25 27 0.026
7 21 25 28 179.974
15 21 25 27 179.974
15 21 25 28 0.026
6 22 23 7 0.026
6 22 23 45 179.974
6 22 23 46 179.974
8 22 23 7 179.974
8 22 23 45 0.026
8 22 23 46 0.026
6 24 26 47 0.026
6 24 26 48 0.026
6 24 26 49 179.974
9 24 26 47 179.974
9 24 26 48 179.974
9 24 26 49 0.026
21 25 27 1 0.026
21 25 27 29 179.974
28 25 27 1 179.974
28 25 27 29 0.026
21 25 28 30 179.974
21 25 28 50 0.026
27 25 28 30 0.026
27 25 28 50 179.974
1 27 29 31 179.974
1 27 29 51 0.026
25 27 29 31 0.026
25 27 29 51 179.974
25 28 30 31 0.026
25 28 30 52 179.974
50 28 30 31 179.974
50 28 30 52 0.026
27 29 31 30 0.026
27 29 31 53 179.974
51 29 31 30 179.974
51 29 31 53 0.026
28 30 31 29 0.026
28 30 31 53 179.974
52 30 31 29 179.974
52 30 31 53 0.026
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