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Ondansetron hydrochloride |
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ID: API-28970 CAS:103639-04-9 Supplier:APIchem SMILES:Cl.O=C1C(CCc2n(c3c(c12)cccc3)C)Cn1c(ncc1)C.O.O ChemMol.com FORMULA: C18H24ClN3O3
MASS: 365.8545
EXACT MASS: 365.1506193
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 N 5 N 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 7.1306 0.0000
O 3 9.2888 6.7633 0.0000
O 4 8.0277 4.2290 2.5416 0.0000
N 5 7.6077 3.3834 10.1022 7.5875 0.0000
N 6 10.1775 3.0483 7.8050 5.4714 4.6781 0.0000
N 7 11.7386 4.6151 8.3221 6.2584 6.1500 1.6180
C 8 8.6931 1.7702 7.9625 5.4468 3.0557 1.7321
C 9 9.3103 2.7151 8.9864 6.4796 2.7662 2.0245
C 10 8.9813 3.0692 9.6825 7.1466 1.8587 3.0659
C 11 7.9760 2.6838 9.4456 6.9081 1.0000 3.6785
C 12 7.2766 1.7701 8.5181 5.9913 1.6181 3.5322
C 13 7.6544 1.0000 7.6991 5.1577 2.6083 2.6864
C 14 9.1780 2.0483 7.3387 4.8901 4.0534 1.0000
C 15 6.3730 2.2053 8.6658 6.1995 1.6181 4.4920
C 16 6.6077 3.1626 9.6606 7.1993 1.0000 5.0983
C 17 8.2333 4.3577 11.0950 8.5750 1.0000 5.3102
C 18 5.4185 2.2583 8.0803 5.7112 2.6083 5.0467
C 19 5.9718 3.9664 10.1496 7.7676 1.8587 6.1238
C 20 10.8168 3.7267 7.4727 5.3175 5.6709 1.0000
C 21 10.7742 3.7233 8.8018 6.4694 4.6043 1.0000
C 22 4.6008 3.2809 8.6371 6.3925 3.0557 6.0804
C 23 4.9336 4.0145 9.6740 7.4038 2.7661 6.5595
C 24 11.7144 4.6135 9.0898 6.8963 5.5722 1.6181
C 25 10.6503 3.7676 6.5432 4.5056 6.2275 1.7820
H 26 9.3118 2.3323 8.1818 5.7060 3.4435 1.2355
H 27 9.7298 2.8871 8.7958 6.3299 3.3850 1.4645
H 28 9.8452 3.3352 9.5302 7.0400 2.9749 2.2323
H 29 9.5987 3.5713 10.0585 7.5364 2.3469 3.0339
H 30 9.0503 3.5608 10.2434 7.7034 1.5995 3.6589
H 31 8.6052 1.4821 6.9191 4.4261 3.9567 1.5968
H 32 9.3242 2.2429 6.8360 4.4400 4.6293 1.0812
H 33 8.7074 4.2780 11.0413 8.5054 1.1766 4.8793
H 34 8.6566 4.9669 11.7112 9.1887 1.6200 5.7547
H 35 7.7798 4.5218 11.1829 8.6885 1.1766 5.7756
H 36 5.4053 1.8863 7.4604 5.0961 3.0736 4.8440
H 37 6.2686 4.5346 10.7696 8.3844 2.0230 6.5350
H 38 10.6283 3.7146 9.2153 6.8241 4.1330 1.4537
H 39 4.0144 3.5520 8.3990 6.2577 3.6741 6.4698
H 40 4.6031 4.6017 10.0453 7.8403 3.2869 7.1794
H 41 12.2278 5.1603 9.6867 7.5121 5.8404 2.2160
H 42 10.0351 3.1588 6.3247 4.1410 5.7496 1.5990
H 43 10.5933 3.9229 5.9783 4.0448 6.6250 2.3513
H 44 11.2660 4.3795 6.8112 4.9216 6.7285 2.1361
H 45 9.5498 6.5096 0.6200 2.2953 9.8787 7.3460
H 46 8.6735 6.4426 0.6200 2.2953 9.7398 7.7141
H 47 8.4224 4.0116 2.9017 0.6200 7.3946 4.9556
H 48 7.4140 3.9019 2.9017 0.6200 7.2079 5.4865
H 49 1.0000 6.1468 8.5094 7.1114 6.8223 9.1950
N 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
C 8 3.3317 0.0000
C 9 3.3928 1.0416 0.0000
C 10 4.3981 1.8001 1.0417 0.0000
C 11 5.1633 2.0694 1.8002 1.0416 0.0000
C 12 5.1250 1.8001 2.0694 1.7760 1.0000 0.0000
C 13 4.3043 1.0416 1.8001 2.0693 1.7761 1.0416
C 14 2.5876 1.0000 1.7701 2.7152 3.0693 2.7152
C 15 6.0978 2.7661 3.0557 2.6083 1.6180 1.0000
C 16 6.6578 3.3792 3.3793 2.6436 1.6180 1.6180
C 17 6.6697 3.8167 3.3016 2.2729 1.7820 2.5877
C 18 6.6636 3.3969 3.9013 3.5958 2.6437 1.8588
C 19 7.6930 4.3972 4.4192 3.6488 2.6436 2.6083
C 20 1.0000 2.6767 3.0196 4.0613 4.6709 4.4656
C 21 1.6180 2.0886 1.8412 2.8047 3.6406 3.7666
C 22 7.6982 4.4110 4.8355 4.3972 3.3792 2.7661
C 23 8.1670 4.8354 5.0547 4.4191 3.3792 3.0556
C 24 1.0000 3.0608 2.8233 3.7432 4.6226 4.7655
C 25 1.7820 3.1718 3.7487 4.7754 5.2389 4.8593
H 26 2.7785 0.6200 0.9087 1.9073 2.4436 2.3553
H 27 2.7734 1.1174 0.6200 1.6387 2.4125 2.5786
H 28 3.3686 1.6387 0.6201 1.1174 2.0981 2.5712
H 29 4.1934 2.0981 1.1174 0.6200 1.6387 2.3902
H 30 4.9297 2.4124 1.6388 0.6201 1.1173 2.0634
H 31 3.1347 1.0813 2.0710 2.8790 3.0191 2.4738
H 32 2.4337 1.5968 2.3824 3.3351 3.6567 3.2202
H 33 6.1726 3.4952 2.8550 1.8133 1.5990 2.5417
H 34 7.0442 4.3375 3.7308 2.6891 2.3514 3.1982
H 35 7.1861 4.2055 3.7972 2.7951 2.1362 2.7750
H 36 6.4463 3.2899 3.9421 3.7989 2.9362 2.0230
H 37 8.0740 4.8262 4.7362 3.8790 2.9362 3.0737
H 38 2.2160 1.9696 1.4280 2.2923 3.2043 3.4690
H 39 8.0818 4.8462 5.3472 4.9675 3.9631 3.2869
H 40 8.7870 5.4554 5.6622 4.9985 3.9631 3.6741
H 41 1.4537 3.5404 3.1558 3.9849 4.9290 5.1737
H 42 2.1362 2.7094 3.4054 4.4021 4.7749 4.3258
H 43 2.3513 3.5861 4.2564 5.2651 5.6516 5.1858
H 44 1.5991 3.6809 4.1566 5.1961 5.7325 5.4111
H 45 7.7901 7.6078 8.6181 9.3566 9.1787 8.2770
H 46 8.3477 7.7388 8.7735 9.4201 9.1247 8.1766
H 47 5.6719 5.0715 6.0892 6.8150 6.6579 5.7812
H 48 6.4163 5.2660 6.3071 6.9019 6.5832 5.6365
H 49 10.7491 7.7347 8.3841 8.1044 7.1180 6.3730
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7702 0.0000
C 15 1.8588 3.6216 0.0000
C 16 2.6437 4.3260 1.0000 0.0000
C 17 3.5285 4.8116 2.5877 1.7820 0.0000
C 18 2.3700 4.0922 1.0416 1.7761 3.5285 0.0000
C 19 3.5958 5.3225 1.7760 1.0416 2.2729 2.0693
C 20 3.5514 1.7820 5.3967 6.0560 6.3100 5.8631
C 21 3.1300 1.7820 4.7654 5.2003 5.0684 5.4767
C 22 3.3969 5.1318 1.8001 2.0694 3.8167 1.0416
C 23 3.9012 5.6714 2.0693 1.8001 3.3015 1.8000
C 24 4.0972 2.5876 5.7637 6.1947 5.9796 6.4573
C 25 3.8564 2.1756 5.7077 6.4771 6.9589 6.0101
H 26 1.6616 0.8754 3.3424 3.8822 4.1027 4.0113
H 27 2.0981 1.4610 3.5778 3.9715 3.9098 4.3566
H 28 2.4124 2.2272 3.5248 3.7159 3.3343 4.4268
H 29 2.5786 2.8871 3.2259 3.2062 2.5595 4.2158
H 30 2.5712 3.3352 2.7253 2.5252 1.7680 3.7580
H 31 1.4459 0.6201 3.2877 4.0869 4.7990 3.6338
H 32 2.2164 0.6200 4.0711 4.8383 5.4132 4.4289
H 33 3.3713 4.4693 2.7750 2.1362 0.6200 3.7821
H 34 4.1178 5.3219 3.1982 2.3514 0.6200 4.1178
H 35 3.7821 5.2055 2.5417 1.5990 0.6200 3.3713
H 36 2.2496 3.8587 1.4558 2.3300 4.0335 0.6200
H 37 4.0934 5.7806 2.3300 1.4559 2.1494 2.6893
H 38 2.9850 1.9762 4.4654 4.8020 4.5271 5.2581
H 39 3.8120 5.4977 2.3594 2.6893 4.4332 1.4559
H 40 4.5187 6.2888 2.6893 2.3594 3.7134 2.3593
H 41 4.5821 3.1609 6.1734 6.5306 6.1561 6.9195
H 42 3.3049 1.7132 5.1425 5.9424 6.5245 5.4083
H 43 4.1566 2.5890 5.9770 6.7992 7.4006 6.1812
H 44 4.4261 2.7018 6.2832 7.0258 7.4197 6.6152
H 45 7.4147 6.9340 8.4924 9.4918 10.8634 7.9711
H 46 7.4025 7.1779 8.2657 9.2537 10.7372 7.6333
H 47 4.8866 4.4398 6.0856 7.0832 8.3678 5.6956
H 48 4.8681 4.8118 5.7649 6.7608 8.2034 5.2124
H 49 6.6998 8.1951 5.5030 5.8263 7.5136 4.5163
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 7.0710 0.0000
C 21 6.2419 1.6181 0.0000
C 22 1.8001 6.9043 6.4771 0.0000
C 23 1.0416 7.4520 6.8166 1.0416 0.0000
C 24 7.2361 1.6180 1.0000 7.4652 7.8164 0.0000
C 25 7.4511 1.0000 2.5876 7.0433 7.7053 2.5876
H 26 4.9153 2.2281 1.4690 5.0193 5.4088 2.4466
H 27 5.0130 2.4419 1.2306 5.3274 5.6104 2.2233
H 28 4.7392 3.1781 1.7516 5.3224 5.4560 2.6461
H 29 4.1846 3.9967 2.5754 5.0105 4.9973 3.4368
H 30 3.4568 4.6481 3.3176 4.4498 4.3251 4.2134
H 31 5.0398 2.2510 2.3987 4.6748 5.2907 3.2017
H 32 5.8102 1.4934 2.0509 5.4694 6.0854 2.6729
H 33 2.7951 5.8743 4.5595 4.2055 3.7971 5.4427
H 34 2.6891 6.7504 5.4292 4.3375 3.7307 6.2990
H 35 1.8133 6.7745 5.5997 3.4952 2.8549 6.5311
H 36 2.6892 5.5935 5.3757 1.4558 2.3592 6.3307
H 37 0.6201 7.5016 6.5756 2.3594 1.4559 7.5588
H 38 5.8397 2.2160 0.6200 6.2252 6.4808 1.4538
H 39 2.3593 7.2489 6.9298 0.6200 1.4558 7.9069
H 40 1.4558 8.0699 7.4324 1.4558 0.6201 8.4324
H 41 7.5676 2.2160 1.4537 7.9101 8.2034 0.6200
H 42 6.8989 1.1766 2.5417 6.4382 7.1193 2.7749
H 43 7.7424 1.6199 3.1981 7.1983 7.9219 3.1981
H 44 8.0132 1.1766 2.7749 7.6507 8.2962 2.5417
H 45 10.0363 6.9648 8.3373 8.5914 9.6193 8.5828
H 46 9.6996 7.4595 8.7141 8.1455 9.1857 9.0678
H 47 7.7217 4.7454 5.9556 6.4539 7.4388 6.3383
H 48 7.2788 5.4455 6.4726 5.8473 6.8690 6.9809
H 49 5.2894 9.8227 9.8096 3.7743 4.2499 10.7417
C 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
H 26 2.8715 0.0000
H 27 3.2313 0.6309 0.0000
H 28 4.0116 1.3568 0.7983 0.0000
H 29 4.8022 2.0199 1.5715 0.8295 0.0000
H 30 5.3852 2.5223 2.2091 1.5715 0.7983 0.0000
H 31 2.4210 1.2878 1.9180 2.6146 3.1656 3.4873
H 32 1.6410 1.4779 2.0227 2.8095 3.4973 3.9552
H 33 6.5766 3.7053 3.4434 2.8103 2.0064 1.2430
H 34 7.4438 4.5739 4.3202 3.6780 2.8640 2.1171
H 35 7.3736 4.5501 4.4141 3.8866 3.1378 2.3399
H 36 5.6487 3.9095 4.3293 4.5103 4.4114 4.0487
H 37 7.9329 5.3094 5.3459 4.9922 4.3636 3.5941
H 38 3.1609 1.3824 0.9016 1.1929 1.9959 2.7627
H 39 7.3128 5.4628 5.8118 5.8570 5.5845 5.0470
H 40 8.3122 6.0281 6.2232 6.0506 5.5655 4.8706
H 41 3.1610 2.9204 2.5962 2.8676 3.5969 4.3926
H 42 0.6201 2.5013 2.9495 3.7467 4.4983 5.0202
H 43 0.6200 3.3591 3.7711 4.5620 5.3348 5.8813
H 44 0.6200 3.3171 3.5987 4.3492 5.1630 5.7937
H 45 6.0177 7.7902 8.3948 9.1450 9.7057 9.9310
H 46 6.5662 8.0001 8.6228 9.3352 9.8242 9.9650
H 47 3.9085 5.2801 5.8950 6.6289 7.1694 7.3902
H 48 4.7094 5.5851 6.2154 6.8890 7.3290 7.4359
H 49 9.6504 8.3518 8.7854 8.9320 8.7240 8.2101
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7971 0.0000
H 33 4.5285 5.0834 0.0000
H 34 5.3485 5.9320 0.8768 0.0000
H 35 5.1305 5.7908 1.2400 0.8768 0.0000
H 36 3.3427 4.1220 4.2281 4.6372 3.9281 0.0000
H 37 5.5387 6.2937 2.7379 2.4396 1.5853 3.3093
H 38 2.5515 2.3869 3.9971 4.8595 5.0775 5.2254
H 39 5.0006 5.7846 4.8254 4.9471 4.0977 1.6658
H 40 5.9011 6.6968 4.2496 4.0799 3.2076 2.8787
H 41 3.7796 3.2828 5.5901 6.4227 6.7317 6.8290
H 42 1.8593 1.1205 6.1773 7.0335 6.9100 5.0359
H 43 2.7125 1.9960 7.0483 7.9068 7.7865 5.7704
H 44 3.0056 2.2133 7.0081 7.8816 7.8587 6.2629
H 45 6.5472 6.4082 10.7777 11.4752 10.9835 7.3522
H 46 6.7213 6.7082 10.7128 11.3558 10.7972 7.0151
H 47 4.0196 3.9526 8.2562 8.9742 8.5232 5.0935
H 48 4.2974 4.4225 8.1714 8.8210 8.2818 4.5933
H 49 7.6176 8.3309 7.9527 7.9752 7.1015 4.4561
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 6.1343 0.0000
H 39 2.8787 6.7130 0.0000
H 40 1.6658 7.0895 1.6657 0.0000
H 41 7.8520 1.7289 8.3744 8.8141 0.0000
H 42 7.3959 3.0502 6.6987 7.7227 3.3835 0.0000
H 43 8.2500 3.7611 7.4202 8.5181 3.7611 0.8768
H 44 8.4812 3.3835 7.9278 8.9057 3.0503 1.2400
H 45 10.6550 8.7726 8.3956 10.0211 9.1728 5.8328
H 46 10.3193 9.0951 7.8827 9.5377 9.6745 6.2928
H 47 8.3318 6.3388 6.3779 7.9095 6.9509 3.5698
H 48 7.8980 6.7782 5.6858 7.2874 7.6007 4.2804
H 49 5.6551 9.6810 3.1654 4.0152 11.2624 9.0353
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.8767 0.0000
H 45 5.4401 6.2588 0.0000
H 46 6.0292 6.8846 1.0738 0.0000
H 47 3.4337 4.3101 2.5416 2.7591 0.0000
H 48 4.3067 5.1771 2.7591 2.5416 1.0738 0.0000
H 49 9.5945 10.2660 8.7323 7.9014 7.4827 6.4938
H 49
-----------
H 49 0.0000
ATOMIC CHARGES
Cl 1 -0.1453996612
O 2 -0.2916203404
O 3 -0.4104664878
O 4 -0.4104664878
N 5 -0.3461506097
N 6 -0.3338386701
N 7 -0.2409053071
C 8 0.0404710769
C 9 -0.0361547145
C 10 -0.0109035668
C 11 0.0299972762
C 12 0.0461326566
C 13 0.1701930544
C 14 0.0342276113
C 15 0.0106139003
C 16 0.0497112995
C 17 0.0121439631
C 18 -0.0518987696
C 19 -0.0375867864
C 20 0.1065117165
C 21 0.0242648228
C 22 -0.0610552975
C 23 -0.0597776917
C 24 0.0456904283
C 25 -0.0062826065
H 26 0.0398423738
H 27 0.0276199986
H 28 0.0276199986
H 29 0.0327950398
H 30 0.0327950398
H 31 0.0498978389
H 32 0.0498978389
H 33 0.0455708688
H 34 0.0455708688
H 35 0.0455708688
H 36 0.0624281665
H 37 0.0638271181
H 38 0.0824709451
H 39 0.0617776628
H 40 0.0618220328
H 41 0.0844847163
H 42 0.0307417261
H 43 0.0307417261
H 44 0.0307417261
H 45 0.2052332439
H 46 0.2052332439
H 47 0.2052332439
H 48 0.2052332439
H 49 0.1453996612
BOND ANGLES
46 3 45 HO O3 HO 119.997
45 3 46 HO O3 HO 119.997
48 4 47 HO O3 HO 119.997
47 4 48 HO O3 HO 119.997
16 5 11 Car Nar Car 107.997
5 11 12 Nar Car Car 108.003
17 5 11 C3 Nar Car 126.001
5 11 12 Nar Car Car 108.003
11 5 16 Car Nar Car 107.997
5 16 19 Nar Car Car 131.118
17 5 16 C3 Nar Car 126.001
5 16 19 Nar Car Car 131.118
11 5 17 Car Nar C3 126.001
5 17 33 Nar C3 HC 90.000
5 17 34 Nar C3 HC 179.974
5 17 35 Nar C3 HC 90.000
16 5 17 Car Nar C3 126.001
5 17 33 Nar C3 HC 90.000
5 17 34 Nar C3 HC 179.974
5 17 35 Nar C3 HC 90.000
20 6 14 Car Nar C3 126.003
6 14 31 Nar C3 HC 159.994
6 14 32 Nar C3 HC 80.003
21 6 14 Car Nar C3 126.000
6 14 31 Nar C3 HC 159.994
6 14 32 Nar C3 HC 80.003
14 6 20 C3 Nar Car 126.003
6 20 25 Nar Car C3 125.997
21 6 20 Car Nar Car 107.997
6 20 25 Nar Car C3 125.997
14 6 21 C3 Nar Car 126.000
6 21 24 Nar Car Car 107.999
6 21 38 Nar Car HC 125.991
20 6 21 Car Nar Car 107.997
6 21 24 Nar Car Car 107.999
6 21 38 Nar Car HC 125.991
24 7 20 Car Nar Car 108.005
7 20 25 Nar Car C3 126.006
20 7 24 Car Nar Car 108.005
7 24 41 Nar Car HC 126.007
13 8 9 C2 C3 C3 119.560
8 9 10 C3 C3 C3 119.554
8 9 27 C3 C3 HC 80.155
8 9 28 C3 C3 HC 160.300
14 8 9 C3 C3 C3 120.217
8 9 10 C3 C3 C3 119.554
8 9 27 C3 C3 HC 80.155
8 9 28 C3 C3 HC 160.300
26 8 9 HC C3 C3 60.112
8 9 10 C3 C3 C3 119.554
8 9 27 C3 C3 HC 80.155
8 9 28 C3 C3 HC 160.300
9 8 13 C3 C3 C2 119.560
14 8 13 C3 C3 C2 120.223
26 8 13 HC C3 C2 179.672
9 8 14 C3 C3 C3 120.217
8 14 31 C3 C3 HC 80.002
8 14 32 C3 C3 HC 159.992
13 8 14 C2 C3 C3 120.223
8 14 31 C3 C3 HC 80.002
8 14 32 C3 C3 HC 159.992
26 8 14 HC C3 C3 60.105
8 14 31 C3 C3 HC 80.002
8 14 32 C3 C3 HC 159.992
9 8 26 C3 C3 HC 60.112
13 8 26 C2 C3 HC 179.672
14 8 26 C3 C3 HC 60.105
27 9 10 HC C3 C3 160.290
9 10 11 C3 C3 Car 119.563
9 10 29 C3 C3 HC 80.149
9 10 30 C3 C3 HC 160.288
28 9 10 HC C3 C3 80.145
9 10 11 C3 C3 Car 119.563
9 10 29 C3 C3 HC 80.149
9 10 30 C3 C3 HC 160.288
10 9 27 C3 C3 HC 160.290
28 9 27 HC C3 HC 80.145
10 9 28 C3 C3 HC 80.145
27 9 28 HC C3 HC 80.145
29 10 11 HC C3 Car 160.288
10 11 12 C3 Car Car 120.879
30 10 11 HC C3 Car 80.149
10 11 12 C3 Car Car 120.879
11 10 29 Car C3 HC 160.288
30 10 29 HC C3 HC 80.138
11 10 30 Car C3 HC 80.149
29 10 30 HC C3 HC 80.138
15 12 13 Car Car C2 131.119
13 12 15 C2 Car Car 131.119
12 15 16 Car Car Car 107.998
12 15 18 Car Car Car 131.119
32 14 31 HC C3 HC 79.991
31 14 32 HC C3 HC 79.991
18 15 16 Car Car Car 120.883
15 16 19 Car Car Car 120.879
16 15 18 Car Car Car 120.883
15 18 22 Car Car Car 119.561
15 18 36 Car Car HC 120.218
34 17 33 HC C3 HC 90.000
35 17 33 HC C3 HC 179.974
33 17 34 HC C3 HC 90.000
35 17 34 HC C3 HC 90.000
33 17 35 HC C3 HC 179.974
34 17 35 HC C3 HC 90.000
36 18 22 HC Car Car 120.221
18 22 23 Car Car Car 119.555
18 22 39 Car Car HC 120.225
22 18 36 Car Car HC 120.221
37 19 23 HC Car Car 120.221
19 23 40 Car Car HC 120.215
23 19 37 Car Car HC 120.221
38 21 24 HC Car Car 126.009
21 24 41 Car Car HC 125.992
24 21 38 Car Car HC 126.009
39 22 23 HC Car Car 120.220
22 23 40 Car Car HC 120.222
23 22 39 Car Car HC 120.220
43 25 42 HC C3 HC 89.999
44 25 42 HC C3 HC 179.974
42 25 43 HC C3 HC 89.999
44 25 43 HC C3 HC 90.000
42 25 44 HC C3 HC 179.974
43 25 44 HC C3 HC 90.000
TORSION ANGLES
16 5 11 10 179.974
16 5 11 12 0.026
17 5 11 10 0.026
17 5 11 12 179.974
11 5 16 15 0.026
11 5 16 19 179.974
17 5 16 15 179.974
17 5 16 19 0.026
11 5 17 33 0.026
11 5 17 34 180.000
11 5 17 35 179.974
16 5 17 33 179.974
16 5 17 34 180.000
16 5 17 35 0.026
20 6 14 8 179.974
20 6 14 31 0.026
20 6 14 32 0.026
21 6 14 8 0.026
21 6 14 31 179.974
21 6 14 32 179.974
14 6 20 7 179.974
14 6 20 25 0.026
21 6 20 7 0.026
21 6 20 25 179.974
14 6 21 24 179.974
14 6 21 38 0.026
20 6 21 24 0.026
20 6 21 38 179.974
24 7 20 6 0.026
24 7 20 25 179.974
20 7 24 21 0.026
20 7 24 41 179.974
13 8 9 10 0.026
13 8 9 27 179.974
13 8 9 28 179.974
14 8 9 10 179.974
14 8 9 27 0.026
14 8 9 28 0.026
26 8 9 10 179.974
26 8 9 27 0.026
26 8 9 28 0.026
9 8 13 2 179.974
9 8 13 12 0.026
14 8 13 2 0.026
14 8 13 12 179.974
26 8 13 2 179.974
26 8 13 12 0.026
9 8 14 6 0.026
9 8 14 31 179.974
9 8 14 32 179.974
13 8 14 6 179.974
13 8 14 31 0.026
13 8 14 32 0.026
26 8 14 6 0.026
26 8 14 31 179.974
26 8 14 32 179.974
8 9 10 11 0.026
8 9 10 29 179.974
8 9 10 30 179.974
27 9 10 11 179.974
27 9 10 29 0.026
27 9 10 30 0.026
28 9 10 11 179.974
28 9 10 29 0.026
28 9 10 30 0.026
9 10 11 5 179.974
9 10 11 12 0.026
29 10 11 5 0.026
29 10 11 12 179.974
30 10 11 5 0.026
30 10 11 12 179.974
5 11 12 13 179.974
5 11 12 15 0.026
10 11 12 13 0.026
10 11 12 15 179.974
11 12 13 2 179.974
11 12 13 8 0.026
15 12 13 2 0.026
15 12 13 8 179.974
11 12 15 16 0.026
11 12 15 18 179.974
13 12 15 16 179.974
13 12 15 18 0.026
12 15 16 5 0.026
12 15 16 19 179.974
18 15 16 5 179.974
18 15 16 19 0.026
12 15 18 22 179.974
12 15 18 36 0.026
16 15 18 22 0.026
16 15 18 36 179.974
5 16 19 23 179.974
5 16 19 37 0.026
15 16 19 23 0.026
15 16 19 37 179.974
15 18 22 23 0.026
15 18 22 39 179.974
36 18 22 23 179.974
36 18 22 39 0.026
16 19 23 22 0.026
16 19 23 40 179.974
37 19 23 22 179.974
37 19 23 40 0.026
6 20 25 42 0.026
6 20 25 43 179.974
6 20 25 44 179.974
7 20 25 42 179.974
7 20 25 43 0.026
7 20 25 44 0.026
6 21 24 7 0.026
6 21 24 41 179.974
38 21 24 7 179.974
38 21 24 41 0.026
18 22 23 19 0.026
18 22 23 40 179.974
39 22 23 19 179.974
39 22 23 40 0.026
CHIRAL ATOMS
C 8 is chiral: counterclockwise
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