|
Propargite |
|
|
|
ID: API-45526 CAS:2312-35-8 Supplier:APIchem SMILES:S(=O)(OC1C(Oc2ccc(C(C)(C)C)cc2)CCCC1)OCC#C ChemMol.com FORMULA: C19H26O4S
MASS: 350.4723
EXACT MASS: 350.1551803
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 O 5 C 6
------------------------------------------------------------------
S 1 0.0000
O 2 3.0000 0.0000
O 3 1.0001 2.0000 0.0000
O 4 1.0000 3.6055 1.7321 0.0000
O 5 1.0000 3.6056 1.7321 1.7320 0.0000
C 6 2.6458 1.0000 1.7320 3.0000 3.4641 0.0000
C 7 1.7321 1.7320 1.0000 2.0000 2.6458 1.0000
C 8 3.4641 1.7320 2.6457 3.6056 4.3589 1.0000
C 9 2.0000 2.6458 1.7321 1.7320 3.0000 1.7321
C 10 3.6056 2.6457 3.0000 3.4641 4.5826 1.7320
C 11 3.0000 3.0000 2.6458 2.6457 4.0000 2.0000
C 12 3.6056 4.0000 3.4641 4.5826 3.0000 4.5826
C 13 2.6458 1.0000 1.7320 3.4641 3.0000 1.7320
C 14 3.0000 3.0000 2.6457 4.0000 2.6458 3.6055
C 15 3.4641 1.7320 2.6457 4.3589 3.6055 2.6457
C 16 1.7321 1.7320 1.0000 2.6458 2.0000 2.0000
C 17 3.6055 2.6457 2.9999 4.5826 3.4641 3.4641
C 18 2.0000 2.6457 1.7320 3.0000 1.7321 3.0000
C 19 4.3589 5.0000 4.3589 5.2915 3.6056 5.5678
C 20 4.3814 4.1231 4.0576 5.3785 3.8982 4.8715
C 21 2.9671 4.1231 3.0880 3.8822 2.1918 4.5020
C 22 1.7320 4.5826 2.6458 1.0000 2.0000 4.0000
C 23 2.6457 5.2915 3.4641 1.7320 2.9999 4.5826
C 24 3.6055 6.0828 4.3590 2.6458 4.0000 5.2915
H 25 2.2146 0.8743 1.2346 2.7431 2.9436 0.6200
H 26 1.2347 2.2901 0.8743 1.3800 2.2146 1.6200
H 27 4.0761 2.1829 3.2657 4.1712 4.9779 1.5967
H 28 3.7220 1.4155 2.8113 4.0024 4.5429 1.0812
H 29 1.4332 2.8113 1.4156 1.1266 2.4267 2.0295
H 30 2.1943 3.2656 2.1829 1.6279 3.1671 2.3451
H 31 4.0024 3.2657 3.4978 3.7221 4.9969 2.3452
H 32 4.1713 2.8114 3.4978 4.0762 5.1332 2.0296
H 33 2.9560 3.4977 2.8113 2.4059 3.9399 2.5068
H 34 3.5889 3.4977 3.2657 3.1512 4.5875 2.5068
H 35 4.0131 1.8397 3.1408 4.8708 4.2101 2.8292
H 36 1.2347 1.8396 0.3800 2.0699 1.7733 1.7732
H 37 4.2101 3.1408 3.6200 5.1928 4.0131 4.0130
H 38 1.7733 3.1407 1.8397 2.7431 1.2347 3.3533
H 39 3.5055 4.7270 3.6933 4.3791 2.6549 5.1218
H 40 2.6845 4.3156 3.0021 3.5215 1.7907 4.5627
H 41 2.4675 3.5248 2.4900 3.4258 1.8244 3.8823
H 42 4.0596 3.5248 3.6233 5.0589 3.7041 4.3054
H 43 4.9033 4.3156 4.4984 5.9032 4.4769 5.1410
H 44 4.7624 4.7270 4.5352 5.7474 4.1762 5.4494
H 45 4.7546 5.0383 4.6402 5.7166 4.0751 5.6972
H 46 4.8708 5.6200 4.9340 5.7745 4.0601 6.1810
H 47 4.0203 5.0383 4.1517 4.9080 3.1879 5.5055
H 48 1.4155 4.3997 2.4060 1.0812 1.4332 3.9399
H 49 2.1828 5.1244 3.1512 1.5967 2.1943 4.5875
H 50 4.2100 6.6018 4.9340 3.2380 4.6200 5.7745
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0001 2.0000 0.0000
C 10 2.0000 1.0000 1.7321 0.0000
C 11 1.7321 1.7321 1.0000 1.0001 0.0000
C 12 4.3589 5.5678 5.1962 6.2450 6.0828 0.0000
C 13 2.0000 2.6457 3.0000 3.4641 3.6056 3.0000
C 14 3.4641 4.5826 4.3589 5.2915 5.1962 1.0000
C 15 2.9999 3.4641 4.0000 4.3589 4.5826 2.6457
C 16 1.7320 3.0000 2.6458 3.6055 3.4641 2.6457
C 17 3.6055 4.3589 4.5826 5.1961 5.2915 1.7320
C 18 2.6457 4.0000 3.4641 4.5826 4.3589 1.7320
C 19 5.2915 6.5574 6.0828 7.2111 7.0000 1.0000
C 20 4.8439 5.8079 5.7616 6.5927 6.5724 1.0000
C 21 4.0664 5.5016 4.7753 6.0445 5.7275 1.0000
C 22 3.0000 4.5826 2.6457 4.3589 3.4641 5.0000
C 23 3.6055 5.0000 2.9999 4.5826 3.6055 6.0000
C 24 4.3590 5.5678 3.6055 5.0001 4.0000 7.0000
H 25 0.8743 1.6200 1.8397 2.2901 2.3716 3.9755
H 26 0.6201 2.2901 0.8743 2.3716 1.8397 4.3318
H 27 2.3451 0.6200 2.5068 1.0812 2.0295 6.1177
H 28 2.0295 0.6200 2.5069 1.5968 2.3452 5.3983
H 29 1.0813 2.5068 0.6200 2.3451 1.5967 4.8211
H 30 1.5968 2.5068 0.6199 2.0295 1.0812 5.6148
H 31 2.5069 1.5968 2.0296 0.6201 1.0813 6.8165
H 32 2.5069 1.0813 2.3452 0.6200 1.5968 6.6109
H 33 2.0295 2.3451 1.0812 1.5968 0.6199 6.2747
H 34 2.3451 2.0295 1.5967 1.0813 0.6200 6.7003
H 35 3.3533 3.5192 4.3434 4.4726 4.8213 3.1408
H 36 1.2347 2.7431 2.0699 3.2069 2.9436 3.1407
H 37 4.2100 4.8708 5.1928 5.7415 5.8809 1.8397
H 38 2.8292 4.3433 3.5192 4.8212 4.4727 1.8396
H 39 4.6776 6.1215 5.3636 6.6603 6.3252 1.1766
H 40 4.0016 5.5514 4.6051 6.0010 5.5863 1.6200
H 41 3.4584 4.8818 4.1962 5.4296 5.1350 1.1766
H 42 4.3461 5.2246 5.2916 6.0339 6.0631 1.1766
H 43 5.2188 6.0357 6.1678 6.8728 6.9313 1.6200
H 44 5.3673 6.3982 6.2579 7.1616 7.0993 1.1766
H 45 5.5256 6.6677 6.3723 7.3846 7.2530 1.1766
H 46 5.8808 7.1725 6.6486 7.8144 7.5792 1.6200
H 47 5.1222 6.5047 5.8449 7.0878 6.7943 1.1766
H 48 2.9561 4.6339 2.8113 4.5429 3.7220 4.4225
H 49 3.5888 5.1956 3.2656 4.9779 4.0760 5.1440
H 50 4.8708 5.9770 4.0601 5.3371 4.3433 7.6200
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 2.0000 0.0000
C 15 1.0000 1.7320 0.0000
C 16 1.0000 1.7320 1.7320 0.0000
C 17 1.7320 1.0000 1.0000 2.0000 0.0000
C 18 1.7320 1.0000 2.0000 1.0000 1.7320 0.0000
C 19 4.0000 2.0000 3.6055 3.6055 2.6457 2.6457
C 20 3.1623 1.4142 2.5036 3.1196 1.5060 2.3942
C 21 3.1623 1.4142 3.1196 2.5036 2.3942 1.5060
C 22 4.3589 4.5826 5.1961 3.4641 5.2915 3.6055
C 23 5.1961 5.5677 6.0827 4.3589 6.2449 4.5826
C 24 6.0828 6.5575 7.0000 5.2915 7.2111 5.5678
H 25 1.2346 3.0074 2.2145 1.3800 2.9435 2.3800
H 26 2.3716 3.5192 3.3533 1.8397 3.8242 2.6009
H 27 3.1512 5.1245 3.8917 3.5889 4.8281 4.5875
H 28 2.4059 4.3997 3.1021 2.9561 4.0506 3.9399
H 29 2.9561 4.0507 3.9399 2.4059 4.3997 3.1022
H 30 3.5888 4.8281 4.5875 3.1512 5.1245 3.8917
H 31 4.0762 5.8750 4.9780 4.1713 5.8078 5.1332
H 32 3.7221 5.6351 4.5430 4.0024 5.4395 4.9969
H 33 4.0023 5.4394 4.9968 3.7220 5.6349 4.5429
H 34 4.1712 5.8077 5.1331 4.0761 5.8749 4.9779
H 35 1.4158 2.2901 0.6201 2.2901 1.4158 2.6200
H 36 1.4157 2.2900 2.2900 0.6200 2.6199 1.4158
H 37 2.2901 1.4158 1.4158 2.6200 0.6201 2.2901
H 38 2.2900 1.4157 2.6199 1.4158 2.2900 0.6200
H 39 3.7556 1.9038 3.6354 3.1229 2.8242 2.1242
H 40 3.4095 1.9038 3.5256 2.6112 2.9035 1.6788
H 41 2.5815 1.0698 2.6488 1.8848 2.0631 0.8901
H 42 2.5815 1.0698 1.8848 2.6488 0.8901 2.0631
H 43 3.4095 1.9038 2.6112 3.5256 1.6788 2.9035
H 44 3.7556 1.9038 3.1229 3.6354 2.1242 2.8242
H 45 4.0478 2.0939 3.5086 3.8024 2.5121 2.9083
H 46 4.6200 2.6200 4.2100 4.2100 3.2380 3.2380
H 47 4.0478 2.0939 3.8024 3.5086 2.9083 2.5121
H 48 4.0507 4.0630 4.8210 3.1022 4.8263 3.1102
H 49 4.8281 4.8384 5.6147 3.8917 5.6192 3.8981
H 50 6.6486 7.1725 7.5792 5.8809 7.8143 6.1810
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.4142 0.0000
C 21 1.4142 2.0000 0.0000
C 22 5.5677 5.8873 4.1641 0.0000
C 23 6.5574 6.8842 5.1582 1.0000 0.0000
C 24 7.5499 7.8819 6.1543 2.0000 1.0001 0.0000
H 25 4.9562 4.3054 3.8823 3.7289 4.4186 5.2101
H 26 5.2100 4.9298 3.9021 2.3800 3.0073 3.7980
H 27 7.1127 6.3035 6.0924 5.1331 5.4894 5.9932
H 28 6.3974 5.5365 5.4435 4.9969 5.4894 6.1074
H 29 5.6637 5.4647 4.3154 2.0783 2.5563 3.2788
H 30 6.4608 6.2404 5.1097 2.3875 2.5563 3.0611
H 31 7.7727 7.1921 6.5730 4.5430 4.6339 4.9303
H 32 7.5930 6.8826 6.4836 4.9780 5.1957 5.5867
H 33 7.1524 6.8403 5.8271 3.1021 3.1102 3.4240
H 34 7.6197 7.1774 6.3462 3.8917 3.8981 4.1528
H 35 4.0601 2.8388 3.6974 5.7415 6.6018 7.4970
H 36 4.0601 3.6973 2.8387 2.9436 3.7980 4.7101
H 37 2.6009 1.2564 2.6815 5.8809 6.8428 7.8144
H 38 2.6008 2.6814 1.2564 3.2070 4.2029 5.2005
H 39 1.0698 2.0939 0.6200 4.5633 5.5418 6.5269
H 40 1.9038 2.6200 0.6200 3.6871 4.6678 5.6554
H 41 1.9038 2.0939 0.6200 3.8241 4.8241 5.8241
H 42 1.9038 0.6200 2.0939 5.6519 6.6375 7.6269
H 43 1.9038 0.6200 2.6200 6.4540 7.4471 8.4419
H 44 1.0698 0.6200 2.0939 6.1761 7.1761 8.1761
H 45 0.6200 1.0698 1.9038 6.0625 7.0588 8.0562
H 46 0.6200 1.9038 1.9038 5.9770 6.9530 7.9350
H 47 0.6200 1.9038 1.0698 5.1005 6.0779 7.0617
H 48 4.9607 5.3312 3.5630 0.6199 1.5967 2.5913
H 49 5.6135 6.0760 4.2431 0.6199 1.0812 1.9884
H 50 8.1660 8.5007 6.7724 2.6200 1.6200 0.6200
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 1.4158 0.0000
H 27 2.2128 2.8867 0.0000
H 28 1.6309 2.6367 0.7971 0.0000
H 29 1.9445 0.5869 3.0556 2.9499 0.0000
H 30 2.4530 1.3134 2.9498 3.0556 0.7971 0.0000
H 31 2.8867 2.7884 1.5278 2.1653 2.6463 2.1561
H 32 2.6368 2.9379 0.7847 1.5279 2.9532 2.6463
H 33 2.7883 1.9444 2.6462 2.9532 1.5278 0.7846
H 34 2.9379 2.4530 2.1561 2.6463 2.1652 1.5278
H 35 2.5086 3.7760 3.8654 3.0690 4.3562 4.9496
H 36 1.1971 1.2347 3.3572 2.8258 1.7907 2.5480
H 37 3.5192 4.4422 5.3074 4.5177 5.0189 5.7400
H 38 2.7431 2.6458 4.9496 4.3562 3.0690 3.8654
H 39 4.5020 4.4929 6.7115 6.0582 4.8851 5.6751
H 40 3.9526 3.7466 6.1588 5.5623 4.0942 4.8739
H 41 3.2628 3.3219 5.4735 4.8300 3.7616 4.5585
H 42 3.7563 4.4846 5.7075 4.9347 5.0388 5.7978
H 43 4.6081 5.3610 6.4938 5.7091 5.9137 6.6743
H 44 4.8715 5.4095 6.9037 6.1420 5.9249 6.7113
H 45 5.1012 5.5084 7.1963 6.4520 5.9955 6.7900
H 46 5.5678 5.7745 7.7303 7.0169 6.2096 7.0057
H 47 4.8862 4.9714 7.0827 6.4027 5.3831 6.1763
H 48 3.5831 2.3529 5.2159 4.9852 2.1997 2.6819
H 49 4.2849 2.9701 5.7503 5.5989 2.6947 2.9967
H 50 5.7335 4.3318 6.3647 6.5381 3.7905 3.4831
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7971 0.0000
H 33 1.5278 2.1652 0.0000
H 34 0.7847 1.5278 0.7971 0.0000
H 35 5.0910 4.5739 5.2854 5.3348 0.0000
H 36 3.7365 3.6657 3.1510 3.5623 2.8059 0.0000
H 37 6.3575 5.9514 6.2391 6.4566 1.6200 3.2400
H 38 5.3349 5.2855 4.5738 5.0909 3.2400 1.6200
H 39 7.1845 7.1028 6.4051 6.9427 4.1880 3.4536
H 40 6.4951 6.4813 5.6214 6.1979 4.1273 2.8184
H 41 5.9632 5.8645 5.2586 5.7547 3.2512 2.2268
H 42 6.6394 6.3029 6.3630 6.6601 2.2268 3.2512
H 43 7.4828 7.1168 7.2383 7.5249 2.8184 4.1272
H 44 7.7550 7.4689 7.3389 7.7098 3.4536 4.1879
H 45 7.9650 7.7260 7.4512 7.8695 3.8896 4.3137
H 46 8.3707 8.2041 7.7115 8.1992 4.6469 4.6468
H 47 7.6261 7.5090 6.8965 7.4135 4.3138 3.8896
H 48 4.8005 5.1528 3.4439 4.2096 5.3920 2.6477
H 49 5.1528 5.5972 3.6944 4.4882 6.1816 3.4171
H 50 5.2029 5.9016 3.7415 4.4183 8.0643 5.2915
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 2.8059 0.0000
H 39 3.0084 1.8543 0.0000
H 40 3.2488 1.2096 0.8768 0.0000
H 41 2.4697 0.6980 1.2400 0.8768 0.0000
H 42 0.6981 2.4696 2.3532 2.6924 2.0000 0.0000
H 43 1.2096 3.2487 2.6924 3.2400 2.6924 0.8768
H 44 1.8543 3.0083 2.0000 2.6924 2.3532 1.2400
H 45 2.3258 2.9813 1.6640 2.4531 2.2910 1.6640
H 46 3.1408 3.1407 1.4142 2.2910 2.4531 2.4531
H 47 2.9814 2.3257 0.5374 1.4142 1.6640 2.2910
H 48 5.3996 2.6630 3.9485 3.0732 3.2509 5.1279
H 49 6.1882 3.4289 4.5715 3.7100 3.9846 5.8984
H 50 8.4201 5.8194 7.1397 6.2696 6.4441 8.2415
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.8768 0.0000
H 45 1.4142 0.5374 0.0000
H 46 2.2910 1.4142 0.8768 0.0000
H 47 2.4531 1.6640 1.2400 0.8768 0.0000
H 48 5.9094 5.5962 5.4652 5.3614 4.4853 0.0000
H 49 6.6638 6.3098 6.1448 5.9705 5.1021 0.7970
H 50 9.0592 8.7961 8.6748 8.5459 7.6737 3.2096
H 49 H 50
----------------------
H 49 0.0000
H 50 2.5855 0.0000
ATOMIC CHARGES
S 1 0.3067973793
O 2 -0.4862103616
O 3 -0.2608637764
O 4 -0.2550801630
O 5 -0.1961978825
C 6 0.1274976754
C 7 0.1143431902
C 8 -0.0132417017
C 9 -0.0217432278
C 10 -0.0495446772
C 11 -0.0504356927
C 12 -0.0126684790
C 13 0.1210484770
C 14 -0.0417521342
C 15 -0.0196500123
C 16 -0.0196500123
C 17 -0.0546125121
C 18 -0.0546125121
C 19 -0.0560435666
C 20 -0.0560435666
C 21 -0.0560435666
C 22 0.1270262746
C 23 -0.0758835763
C 24 -0.1168214192
H 25 0.0759423018
H 26 0.0647166070
H 27 0.0301607746
H 28 0.0301607746
H 29 0.0291731251
H 30 0.0291731251
H 31 0.0266445718
H 32 0.0266445718
H 33 0.0266114067
H 34 0.0266114067
H 35 0.0654090975
H 36 0.0654090975
H 37 0.0621589587
H 38 0.0621589587
H 39 0.0238039167
H 40 0.0238039167
H 41 0.0238039167
H 42 0.0238039167
H 43 0.0238039167
H 44 0.0238039167
H 45 0.0238039167
H 46 0.0238039167
H 47 0.0238039167
H 48 0.0711531828
H 49 0.0711531828
H 50 0.1228694502
BOND ANGLES
4 1 3 O3 Sox O3 120.001
1 3 7 Sox O3 C3 119.998
5 1 3 O2 Sox O3 119.998
1 3 7 Sox O3 C3 119.998
3 1 4 O3 Sox O3 120.001
1 4 22 Sox O3 C3 119.999
5 1 4 O2 Sox O3 120.001
1 4 22 Sox O3 C3 119.999
3 1 5 O3 Sox O2 119.998
4 1 5 O3 Sox O2 120.001
13 2 6 Car O3 C3 120.001
2 6 7 O3 C3 C3 119.999
2 6 8 O3 C3 C3 120.001
2 6 25 O3 C3 HC 59.999
6 2 13 C3 O3 Car 120.001
2 13 15 O3 Car Car 120.001
2 13 16 O3 Car Car 120.001
8 6 7 C3 C3 C3 120.001
6 7 9 C3 C3 C3 120.001
6 7 26 C3 C3 HC 179.974
25 6 7 HC C3 C3 59.999
6 7 9 C3 C3 C3 120.001
6 7 26 C3 C3 HC 179.974
7 6 8 C3 C3 C3 120.001
6 8 10 C3 C3 C3 120.001
6 8 27 C3 C3 HC 160.004
6 8 28 C3 C3 HC 79.997
25 6 8 HC C3 C3 179.974
6 8 10 C3 C3 C3 120.001
6 8 27 C3 C3 HC 160.004
6 8 28 C3 C3 HC 79.997
7 6 25 C3 C3 HC 59.999
8 6 25 C3 C3 HC 179.974
26 7 9 HC C3 C3 59.995
7 9 11 C3 C3 C3 119.998
7 9 29 C3 C3 HC 79.998
7 9 30 C3 C3 HC 160.007
9 7 26 C3 C3 HC 59.995
27 8 10 HC C3 C3 79.995
8 10 11 C3 C3 C3 120.001
8 10 31 C3 C3 HC 160.003
8 10 32 C3 C3 HC 80.006
28 8 10 HC C3 C3 160.002
8 10 11 C3 C3 C3 120.001
8 10 31 C3 C3 HC 160.003
8 10 32 C3 C3 HC 80.006
10 8 27 C3 C3 HC 79.995
28 8 27 HC C3 HC 80.007
10 8 28 C3 C3 HC 160.002
27 8 28 HC C3 HC 80.007
29 9 11 HC C3 C3 160.004
9 11 33 C3 C3 HC 79.995
9 11 34 C3 C3 HC 160.004
30 9 11 HC C3 C3 79.995
9 11 33 C3 C3 HC 79.995
9 11 34 C3 C3 HC 160.004
11 9 29 C3 C3 HC 160.004
30 9 29 HC C3 HC 80.009
11 9 30 C3 C3 HC 79.995
29 9 30 HC C3 HC 80.009
31 10 11 HC C3 C3 79.996
10 11 33 C3 C3 HC 160.007
10 11 34 C3 C3 HC 79.998
32 10 11 HC C3 C3 159.993
10 11 33 C3 C3 HC 160.007
10 11 34 C3 C3 HC 79.998
11 10 31 C3 C3 HC 79.996
32 10 31 HC C3 HC 79.997
11 10 32 C3 C3 HC 159.993
31 10 32 HC C3 HC 79.997
34 11 33 HC C3 HC 80.009
33 11 34 HC C3 HC 80.009
19 12 14 C3 C3 Car 179.974
12 14 17 C3 Car Car 120.001
12 14 18 C3 Car Car 120.001
20 12 14 C3 C3 Car 90.000
12 14 17 C3 Car Car 120.001
12 14 18 C3 Car Car 120.001
21 12 14 C3 C3 Car 90.000
12 14 17 C3 Car Car 120.001
12 14 18 C3 Car Car 120.001
14 12 19 Car C3 C3 179.974
12 19 45 C3 C3 HC 90.000
12 19 46 C3 C3 HC 179.974
12 19 47 C3 C3 HC 90.000
20 12 19 C3 C3 C3 90.000
12 19 45 C3 C3 HC 90.000
12 19 46 C3 C3 HC 179.974
12 19 47 C3 C3 HC 90.000
21 12 19 C3 C3 C3 90.000
12 19 45 C3 C3 HC 90.000
12 19 46 C3 C3 HC 179.974
12 19 47 C3 C3 HC 90.000
14 12 20 Car C3 C3 90.000
12 20 42 C3 C3 HC 90.000
12 20 43 C3 C3 HC 179.974
12 20 44 C3 C3 HC 90.000
19 12 20 C3 C3 C3 90.000
12 20 42 C3 C3 HC 90.000
12 20 43 C3 C3 HC 179.974
12 20 44 C3 C3 HC 90.000
21 12 20 C3 C3 C3 179.974
12 20 42 C3 C3 HC 90.000
12 20 43 C3 C3 HC 179.974
12 20 44 C3 C3 HC 90.000
14 12 21 Car C3 C3 90.000
12 21 39 C3 C3 HC 90.000
12 21 40 C3 C3 HC 179.974
12 21 41 C3 C3 HC 90.000
19 12 21 C3 C3 C3 90.000
12 21 39 C3 C3 HC 90.000
12 21 40 C3 C3 HC 179.974
12 21 41 C3 C3 HC 90.000
20 12 21 C3 C3 C3 179.974
12 21 39 C3 C3 HC 90.000
12 21 40 C3 C3 HC 179.974
12 21 41 C3 C3 HC 90.000
16 13 15 Car Car Car 119.999
13 15 17 Car Car Car 120.001
13 15 35 Car Car HC 120.002
15 13 16 Car Car Car 119.999
13 16 18 Car Car Car 120.001
13 16 36 Car Car HC 119.998
18 14 17 Car Car Car 119.999
14 17 37 Car Car HC 120.002
17 14 18 Car Car Car 119.999
14 18 38 Car Car HC 119.998
35 15 17 HC Car Car 119.997
15 17 37 Car Car HC 119.997
17 15 35 Car Car HC 119.997
36 16 18 HC Car Car 120.002
16 18 38 Car Car HC 120.002
18 16 36 Car Car HC 120.002
46 19 45 HC C3 HC 90.000
47 19 45 HC C3 HC 179.974
45 19 46 HC C3 HC 90.000
47 19 46 HC C3 HC 90.000
45 19 47 HC C3 HC 179.974
46 19 47 HC C3 HC 90.000
43 20 42 HC C3 HC 90.000
44 20 42 HC C3 HC 179.974
42 20 43 HC C3 HC 90.000
44 20 43 HC C3 HC 90.000
42 20 44 HC C3 HC 179.974
43 20 44 HC C3 HC 90.000
40 21 39 HC C3 HC 90.000
41 21 39 HC C3 HC 179.974
39 21 40 HC C3 HC 90.000
41 21 40 HC C3 HC 90.000
39 21 41 HC C3 HC 179.974
40 21 41 HC C3 HC 90.000
48 22 23 HC C3 C1 160.002
22 23 24 C3 C1 C1 179.974
49 22 23 HC C3 C1 80.000
22 23 24 C3 C1 C1 179.974
23 22 48 C1 C3 HC 160.002
49 22 48 HC C3 HC 80.002
23 22 49 C1 C3 HC 80.000
48 22 49 HC C3 HC 80.002
TORSION ANGLES
4 1 3 7 0.026
5 1 3 7 179.974
3 1 4 22 179.974
5 1 4 22 0.026
13 2 6 7 0.026
13 2 6 8 179.974
13 2 6 25 0.026
6 2 13 15 179.974
6 2 13 16 0.026
1 3 7 6 179.974
1 3 7 9 0.026
1 3 7 26 0.026
1 4 22 23 179.974
1 4 22 48 0.026
1 4 22 49 0.026
2 6 7 3 0.026
2 6 7 9 179.974
2 6 7 26 179.974
8 6 7 3 179.974
8 6 7 9 0.026
8 6 7 26 0.026
25 6 7 3 0.026
25 6 7 9 179.974
25 6 7 26 179.974
2 6 8 10 179.974
2 6 8 27 0.026
2 6 8 28 0.026
7 6 8 10 0.026
7 6 8 27 179.974
7 6 8 28 179.974
25 6 8 10 180.000
25 6 8 27 180.000
25 6 8 28 180.000
3 7 9 11 179.974
3 7 9 29 0.026
3 7 9 30 0.026
6 7 9 11 0.026
6 7 9 29 179.974
6 7 9 30 179.974
26 7 9 11 179.974
26 7 9 29 0.026
26 7 9 30 0.026
6 8 10 11 0.026
6 8 10 31 179.974
6 8 10 32 179.974
27 8 10 11 179.974
27 8 10 31 0.026
27 8 10 32 0.026
28 8 10 11 179.974
28 8 10 31 0.026
28 8 10 32 0.026
7 9 11 10 0.026
7 9 11 33 179.974
7 9 11 34 179.974
29 9 11 10 179.974
29 9 11 33 0.026
29 9 11 34 0.026
30 9 11 10 179.974
30 9 11 33 0.026
30 9 11 34 0.026
8 10 11 9 0.026
8 10 11 33 179.974
8 10 11 34 179.974
31 10 11 9 179.974
31 10 11 33 0.026
31 10 11 34 0.026
32 10 11 9 179.974
32 10 11 33 0.026
32 10 11 34 0.026
19 12 14 17 180.000
19 12 14 18 180.000
20 12 14 17 0.026
20 12 14 18 179.974
21 12 14 17 179.974
21 12 14 18 0.026
14 12 19 45 180.000
14 12 19 46 180.000
14 12 19 47 180.000
20 12 19 45 0.026
20 12 19 46 180.000
20 12 19 47 179.974
21 12 19 45 179.974
21 12 19 46 180.000
21 12 19 47 0.026
14 12 20 42 0.026
14 12 20 43 180.000
14 12 20 44 179.974
19 12 20 42 179.974
19 12 20 43 180.000
19 12 20 44 0.026
21 12 20 42 180.000
21 12 20 43 180.000
21 12 20 44 180.000
14 12 21 39 179.974
14 12 21 40 180.000
14 12 21 41 0.026
19 12 21 39 0.026
19 12 21 40 180.000
19 12 21 41 179.974
20 12 21 39 180.000
20 12 21 40 180.000
20 12 21 41 180.000
2 13 15 17 179.974
2 13 15 35 0.026
16 13 15 17 0.026
16 13 15 35 179.974
2 13 16 18 179.974
2 13 16 36 0.026
15 13 16 18 0.026
15 13 16 36 179.974
12 14 17 15 179.974
12 14 17 37 0.026
18 14 17 15 0.026
18 14 17 37 179.974
12 14 18 16 179.974
12 14 18 38 0.026
17 14 18 16 0.026
17 14 18 38 179.974
13 15 17 14 0.026
13 15 17 37 179.974
35 15 17 14 179.974
35 15 17 37 0.026
13 16 18 14 0.026
13 16 18 38 179.974
36 16 18 14 179.974
36 16 18 38 0.026
4 22 23 24 179.974
48 22 23 24 0.026
49 22 23 24 0.026
22 23 24 50 179.974
CHIRAL ATOMS
S 1 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
|