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Ginkgolide J |
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ID: API-28634 CAS:107438-79-9 Supplier:APIchem SMILES:O1C23C4(C5(C(C(O)C4OC3=O)C(C)(C)C)C1OC(=O)C5O)CC1OC(=O)C(C21O)C ChemMol.com FORMULA: C20H24O10
MASS: 424.3986
EXACT MASS: 424.1369470
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 2.9927 0.0000
O 3 1.8822 3.9599 0.0000
O 4 3.4408 1.6852 4.9656 0.0000
O 5 1.5265 2.8463 3.4067 2.4808 0.0000
O 6 4.0456 2.3120 3.8991 3.9856 4.6568 0.0000
O 7 3.3638 3.0533 2.5707 4.6577 4.4470 1.6012
O 8 2.7127 1.8807 4.3835 0.8651 1.6210 4.1384
O 9 3.5552 4.7808 1.7727 6.1403 5.0348 3.7663
O 10 4.3509 3.4428 6.1402 1.7727 2.9324 5.7524
C 11 1.6012 1.5253 2.4711 2.5907 2.1338 2.5709
C 12 1.6012 2.3819 1.6011 3.5803 2.7358 2.5709
C 13 0.9895 2.0870 2.5906 2.4712 1.1695 3.5552
C 14 2.5907 0.8906 3.2022 2.4712 2.9139 1.7727
C 15 2.5907 2.4917 2.1264 3.9984 3.6378 1.7728
C 16 1.8822 1.8900 3.5802 1.6012 1.0000 3.8991
C 17 2.4711 0.5382 3.4407 1.8823 2.4808 2.3337
C 18 0.9896 3.1258 0.9895 3.9984 2.4720 3.5552
C 19 3.0456 1.7867 3.0455 3.4408 3.7223 1.0000
C 20 2.5907 1.0292 3.9983 0.9896 1.9896 3.2798
C 21 2.4711 3.0087 1.6010 4.4193 3.7187 2.3337
C 22 2.1087 1.2095 3.5466 1.4190 1.6425 3.2591
C 23 3.2799 3.4561 2.1916 4.9961 4.5083 2.1651
C 24 2.5907 2.6279 4.4193 1.6012 1.1695 4.8040
C 25 2.5907 3.9034 0.9895 5.1814 4.0466 3.2798
C 26 3.4407 2.5402 5.1813 0.9895 2.1338 4.8476
C 27 4.0992 4.4363 2.6616 5.9945 5.4237 2.8693
C 28 3.9937 3.3756 3.1615 5.0348 5.0303 1.4780
C 29 3.4336 4.2968 1.8481 5.7306 4.8454 3.1635
C 30 2.7770 3.5838 4.6576 2.5709 1.2763 5.6718
H 31 3.4407 1.0216 3.9207 2.6763 3.6667 1.3124
H 32 2.3313 3.1516 1.3388 4.5000 3.6460 2.5940
H 33 3.0830 0.0980 4.0232 1.7257 2.9435 2.2619
H 34 2.7121 0.8163 3.3266 2.4390 2.9954 1.7225
H 35 1.0872 3.8541 1.0871 4.5026 2.5484 4.4026
H 36 3.5141 1.3410 3.8224 3.0106 3.8692 0.9750
H 37 3.3162 0.6816 4.5025 1.0871 2.8396 2.9158
H 38 2.5478 2.2292 2.2827 3.7504 3.5007 1.6457
H 39 1.8735 2.8585 3.7504 2.2828 0.3526 4.7957
H 40 1.0066 3.0777 2.8752 2.9955 0.6200 4.6273
H 41 4.3886 2.2116 4.4336 3.8105 4.8184 0.6200
H 42 4.4482 4.3709 3.1729 5.9949 5.6804 2.5388
H 43 4.6428 5.0479 3.0827 6.6137 6.0047 3.3816
H 44 4.0300 4.6290 2.4655 6.1414 5.4120 3.1945
H 45 3.6653 4.8484 1.8867 6.2233 5.1417 3.7829
H 46 2.8472 4.0329 1.2332 5.3601 4.2934 3.2526
H 47 3.6339 2.7573 3.0960 4.4215 4.5466 0.9954
H 48 4.4914 3.4725 3.7707 5.1570 5.4218 1.2794
H 49 4.4116 3.9945 3.3427 5.6495 5.5412 2.0365
H 50 3.8195 4.5855 2.2067 6.0579 5.2281 3.2848
H 51 2.2099 3.4803 4.0799 2.7581 0.7984 5.4168
H 52 3.0555 4.1869 4.9029 3.1815 1.6719 6.2298
H 53 3.3628 3.7873 5.2450 2.5259 1.8410 5.9805
H 54 3.4976 2.6256 3.0147 4.2841 4.3969 0.9867
O 7 O 8 O 9 O 10 C 11 C 12
------------------------------------------------------------------
O 7 0.0000
O 8 4.5070 0.0000
O 9 2.1651 5.7251 0.0000
O 10 6.3089 1.8371 7.5520 0.0000
C 11 2.3888 2.2087 3.5553 4.0455 0.0000
C 12 1.7727 3.1621 2.5708 4.9960 0.9896 0.0000
C 13 3.2798 1.8019 4.0455 3.5553 0.9895 1.6011
C 14 2.1916 2.4309 3.8991 4.1648 0.9895 1.6011
C 15 0.8094 3.7675 2.3336 5.5902 1.6012 0.9895
C 16 3.9855 0.8307 4.9960 2.5708 1.6011 2.4711
C 17 2.7770 1.8248 4.3508 3.5552 0.9895 1.8822
C 18 2.5708 3.3959 2.5708 5.1522 1.6012 0.9895
C 19 1.2967 3.4156 3.2799 5.1521 1.6012 1.6012
C 20 3.7420 0.8611 5.1522 2.5708 1.6011 2.5907
C 21 1.0000 4.0909 1.7727 5.9278 1.8823 0.9896
C 22 3.5103 1.0001 4.7725 2.8289 1.2249 2.2017
C 23 0.5639 4.7599 1.6012 6.5869 2.5709 1.7727
C 24 4.9738 0.8156 5.9278 1.7727 2.5907 3.4408
C 25 1.7726 4.7362 1.0000 6.5584 2.5907 1.6011
C 26 5.3224 0.8373 6.5584 1.0000 3.0455 3.9983
C 27 1.4075 5.7550 1.2967 7.5845 3.5574 2.7029
C 28 0.6368 4.9697 2.4808 6.7362 2.9324 2.3966
C 29 1.5631 5.3797 0.6076 7.2162 3.1772 2.2247
C 30 5.6522 1.8156 6.3089 2.1651 3.2798 3.9856
H 31 2.3623 2.8929 4.3534 4.4463 1.8396 2.3417
H 32 1.2460 4.1240 1.6457 5.9600 1.9267 0.9685
H 33 3.0536 1.9571 4.8134 3.4905 1.6012 2.4390
H 34 2.2417 2.4442 3.9954 4.1521 1.1115 1.7257
H 35 3.3392 3.7964 2.8588 5.4286 2.3427 1.8395
H 36 2.0786 3.1924 4.1270 4.7781 1.9267 2.2827
H 37 3.7349 1.5327 5.4286 2.8588 2.0316 2.9657
H 38 0.9751 3.5456 2.5940 5.3605 1.4152 0.9685
H 39 4.6873 1.4184 5.3606 2.5940 2.3312 3.0105
H 40 4.2058 2.1585 4.5616 3.5524 2.0565 2.4413
H 41 2.2187 4.0909 4.3834 5.5813 2.8331 3.0148
H 42 1.3415 5.8437 1.9163 7.6499 3.6950 2.9467
H 43 2.0041 6.3726 1.4625 8.2032 4.1722 3.3002
H 44 1.6669 5.8510 0.9445 7.6870 3.6427 2.7339
H 45 2.1829 5.8174 0.1140 7.6461 3.6414 2.6597
H 46 1.6960 4.9413 0.7843 6.7693 2.7727 1.7869
H 47 0.6156 4.3835 2.7760 6.1332 2.4197 2.0413
H 48 1.2101 5.1931 3.0636 6.9003 3.2920 2.8915
H 49 1.0959 5.5633 2.3177 7.3421 3.4802 2.8442
H 50 1.7121 5.7322 0.6779 7.5693 3.5250 2.5880
H 51 5.2453 1.9174 5.7616 2.6915 2.9228 3.5275
H 52 6.1173 2.4356 6.6105 2.5788 3.7776 4.4043
H 53 6.0952 1.9197 6.8686 1.7030 3.7068 4.4828
H 54 0.6201 4.2364 2.7825 5.9906 2.2691 1.9099
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.8822 0.0000
C 15 2.4711 1.6011 0.0000
C 16 0.9896 2.1265 3.2022 0.0000
C 17 1.6011 0.6116 2.1265 1.6011 0.0000
C 18 1.6011 2.4711 1.8822 2.5907 2.5906 0.0000
C 19 2.5907 0.9895 0.9896 3.0455 1.6011 2.5907
C 20 1.6012 1.6012 3.0456 0.9895 0.9896 3.0456
C 21 2.5906 2.1265 0.6116 3.4408 2.5907 1.6011
C 22 1.1192 1.4978 2.7675 0.6851 0.9329 2.5823
C 23 3.3638 2.5708 1.0000 4.1648 3.1194 2.3888
C 24 1.8823 3.0456 4.1919 0.9896 2.4711 3.4408
C 25 3.0455 3.0455 1.6011 3.9983 3.4407 1.6011
C 26 2.5907 3.2022 4.5950 1.6011 2.5906 4.1918
C 27 4.3039 3.5573 2.0000 5.1417 4.1158 3.1416
C 28 3.8608 2.5728 1.4142 4.5083 3.1811 3.2072
C 29 3.7843 3.4074 1.8126 4.6936 3.8975 2.4488
C 30 2.3888 3.8992 4.8476 1.7728 3.3638 3.7420
H 31 2.7040 0.8501 2.0298 2.7884 1.1920 3.2724
H 32 2.5477 2.2826 0.8499 3.4392 2.7077 1.4152
H 33 2.1822 0.9153 2.5128 1.9851 0.6201 3.1997
H 34 1.9851 0.1291 1.6841 2.1821 0.6200 2.6001
H 35 2.0316 3.2731 2.7034 2.9657 3.3162 0.8500
H 36 2.8501 0.9686 1.8339 3.0312 1.4320 3.2478
H 37 2.3427 1.5637 3.1620 1.8395 1.0872 3.6113
H 38 2.3312 1.3388 0.2639 3.0104 1.8735 1.9266
H 39 1.4152 3.0312 3.8806 0.9686 2.5478 2.8060
H 40 1.0825 2.9631 3.4031 1.4158 2.6365 1.9932
H 41 3.7831 1.9100 2.3168 3.9765 2.3755 4.0039
H 42 4.5293 3.5249 2.0939 5.2960 4.1164 3.5318
H 43 4.8987 4.1721 2.6200 5.7513 4.7342 3.6681
H 44 4.3228 3.7411 2.1493 5.2006 4.2754 3.0512
H 45 4.1461 3.9643 2.3889 5.0931 4.4249 2.6798
H 46 3.2748 3.1611 1.6492 4.2170 3.5874 1.8579
H 47 3.3824 1.9686 1.0698 3.9613 2.5795 2.9512
H 48 4.2587 2.7623 1.9038 4.8142 3.3711 3.7591
H 49 4.3749 3.1831 1.9038 5.0720 3.7886 3.5541
H 50 4.1596 3.6949 2.0939 5.0591 4.2075 2.8344
H 51 1.9675 3.6562 4.4361 1.5920 3.1770 3.1909
H 52 2.8377 4.4590 5.3084 2.3427 3.9432 4.0433
H 53 2.8829 4.2199 5.2999 2.1260 3.6477 4.3119
H 54 3.2333 1.8258 0.9514 3.8104 2.4359 2.8330
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.5907 0.0000
C 21 1.6012 3.4408 0.0000
C 22 2.4596 0.4828 3.1037 0.0000
C 23 1.7727 4.0455 0.8094 3.7607 0.0000
C 24 3.9984 1.6012 4.4193 1.5479 5.1522 0.0000
C 25 2.5907 4.1918 0.9895 3.7961 1.2967 4.9278
C 26 4.1918 1.6011 4.9278 1.8303 5.5902 0.9895
C 27 2.7029 5.0456 1.7135 4.7567 1.0000 6.1253
C 28 1.5942 4.1673 1.6263 3.9866 0.9999 5.4896
C 29 2.7208 4.7505 1.3116 4.4020 1.0001 5.6543
C 30 4.8040 2.5709 4.9738 2.4321 5.7525 1.0000
H 31 1.0850 2.0334 2.6302 2.1098 2.8566 3.6130
H 32 1.8339 3.5140 0.2638 3.1510 0.9751 4.4055
H 33 1.7764 1.1115 3.0407 1.3057 3.4680 2.7121
H 34 1.0030 1.6012 2.2242 1.5368 2.6403 3.0830
H 35 3.4407 3.6113 2.3426 3.1298 3.0777 3.6610
H 36 0.8500 2.3313 2.4443 2.3641 2.5939 3.8906
H 37 2.4644 0.8500 3.6610 1.2625 4.1339 2.3427
H 38 0.7732 2.8060 0.8500 2.5463 1.2461 3.9988
H 39 3.8905 1.9267 3.9988 1.6516 4.7781 0.8500
H 40 3.6502 2.3614 3.3886 1.9383 4.1950 1.7870
H 41 1.4158 3.2335 2.9026 3.3041 2.7824 4.8155
H 42 2.5880 5.0835 1.9834 4.8452 1.1766 6.2856
H 43 3.3002 5.6655 2.3140 5.3750 1.6200 6.7325
H 44 2.9413 5.1763 1.7628 4.8596 1.1766 6.1745
H 45 3.3239 5.2361 1.8399 4.8609 1.6201 6.0283
H 46 2.6311 4.3713 1.0497 3.9885 1.1767 5.1561
H 47 0.9820 3.5685 1.4950 3.4114 1.1766 4.9332
H 48 1.7813 4.3579 2.2097 4.2407 1.6200 5.7764
H 49 2.2107 4.7715 1.9554 4.5736 1.1766 6.0584
H 50 2.9467 5.0835 1.6453 4.7482 1.1767 6.0247
H 51 4.5001 2.5259 4.5061 2.2768 5.3001 1.1766
H 52 5.3366 3.1815 5.3827 3.0168 6.1769 1.6200
H 53 5.1648 2.7581 5.4719 2.7230 6.2338 1.1766
H 54 0.8433 3.4242 1.4158 3.2624 1.1823 4.7827
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 5.5672 0.0000
C 27 1.6731 6.5869 0.0000
C 28 2.2961 5.7654 1.4142 0.0000
C 29 0.8789 6.2170 0.8453 1.8794 0.0000
C 30 5.3225 1.7727 6.6845 6.2116 6.1202 0.0000
H 31 3.6096 3.5600 3.7684 2.5438 3.8028 4.5387
H 32 0.7731 4.9611 1.7830 1.8616 1.2569 4.9127
H 33 3.9463 2.6000 4.4431 3.3590 4.3219 3.6723
H 34 3.1537 3.1997 3.6203 2.5961 3.4951 3.9542
H 35 2.0315 4.5273 3.6926 3.9689 2.9086 3.7349
H 36 3.4328 3.8806 3.4776 2.2193 3.5612 4.7958
H 37 4.5273 2.0315 5.1167 4.0483 4.9591 3.3393
H 38 1.8339 4.3682 2.2441 1.5298 2.0765 4.6873
H 39 4.3683 1.8339 5.7098 5.2557 5.1539 0.9751
H 40 3.5929 2.7386 5.0612 4.8164 4.4255 1.7879
H 41 3.8673 4.7317 3.4810 2.0778 3.7817 5.7359
H 42 2.1885 6.6622 0.6200 1.0698 1.4313 6.9175
H 43 2.1205 7.2052 0.6200 1.9037 1.2417 7.2714
H 44 1.4984 6.6872 0.3859 1.7662 0.6200 6.6830
H 45 1.1016 6.6516 1.2417 2.4711 0.6200 6.4163
H 46 0.2617 5.7750 1.4314 2.1711 0.6200 5.5696
H 47 2.3630 5.1690 1.9038 0.6200 2.1711 5.6922
H 48 2.9160 5.9563 1.9038 0.6200 2.4712 6.5570
H 49 2.3936 6.3663 1.0697 0.6200 1.7662 6.7480
H 50 1.2559 6.5695 0.6200 1.9038 0.3859 6.5024
H 51 4.7856 2.1259 6.2051 5.8281 5.6041 0.6200
H 52 5.6428 2.3427 7.0802 6.6952 6.4702 0.6200
H 53 5.8758 1.5920 7.1855 6.6309 6.6542 0.6200
H 54 2.3167 5.0243 1.9725 0.7510 2.1823 5.5411
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.8377 0.0000
H 33 0.9606 3.1901 0.0000
H 34 0.7305 2.3877 0.8297 0.0000
H 35 4.0940 2.1168 3.9354 3.4019 0.0000
H 36 0.3424 2.6686 1.2878 0.8750 4.0862 0.0000
H 37 1.6035 3.7892 0.6893 1.4965 4.2723 1.9429
H 38 1.7802 1.0674 2.2494 1.4205 2.7673 1.6011
H 39 3.7396 3.9398 2.9537 3.1011 2.9010 3.9661
H 40 3.7760 3.2797 3.1754 3.0635 1.9568 3.9316
H 41 1.2027 3.1577 2.1406 1.8231 4.8537 0.9500
H 42 3.5942 2.1219 4.3639 3.5675 4.1585 3.2772
H 43 4.3532 2.3590 5.0524 4.2325 4.1498 4.0527
H 44 4.0209 1.7752 4.6429 3.8141 3.5286 3.7446
H 45 4.4013 1.7247 4.8793 4.0585 2.9728 4.1686
H 46 3.6774 0.8816 4.0706 3.2637 2.2886 3.4799
H 47 1.9313 1.7574 2.7395 1.9850 3.7650 1.6134
H 48 2.5353 2.4554 3.4389 2.7569 4.5443 2.1935
H 49 3.1592 2.1474 3.9787 3.2106 4.2541 2.8313
H 50 4.0315 1.6200 4.6051 3.7755 3.2780 3.7704
H 51 4.3689 4.4236 3.5747 3.7282 3.1310 4.5946
H 52 5.1267 5.2980 4.2768 4.5211 3.9106 5.3739
H 53 4.7834 5.4286 3.8681 4.2592 4.3434 5.0653
H 54 1.8248 1.6795 2.6106 1.8458 3.6538 1.5158
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 2.9010 0.0000
H 39 2.7674 3.7277 0.0000
H 40 3.1950 3.3056 0.9653 0.0000
H 41 2.7234 2.1528 4.9155 4.8656 0.0000
H 42 5.0508 2.2997 5.9445 5.3713 3.1238 0.0000
H 43 5.7289 2.8635 6.2979 5.6205 3.9791 0.8767
H 44 5.3049 2.4064 5.7117 5.0135 3.8111 0.9945
H 45 5.4999 2.6508 5.4664 4.6714 4.4014 1.8614
H 46 4.6702 1.8977 4.6118 3.8476 3.8531 1.9691
H 47 3.4288 1.0886 4.7507 4.3853 1.6153 1.6640
H 48 4.1182 1.9578 5.6213 5.2606 1.7884 1.4143
H 49 4.6680 2.0650 5.7832 5.2851 2.6066 0.5374
H 50 5.2554 2.3563 5.5348 4.8113 3.9045 1.2400
H 51 3.3537 4.2983 0.6293 1.2055 5.5442 6.4738
H 52 3.9580 5.1656 1.4480 2.0502 6.3187 7.3505
H 53 3.4385 5.1220 1.5081 2.3894 5.9860 7.3867
H 54 3.2999 0.9500 4.5999 4.2398 1.6011 1.7715
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.6224 0.0000
H 45 1.3693 0.8768 0.0000
H 46 1.8615 1.2400 0.8769 0.0000
H 47 2.4531 2.2113 2.7897 2.3035 0.0000
H 48 2.2910 2.2803 3.0447 2.7897 0.8769 0.0000
H 49 1.4141 1.4553 2.2802 2.2113 1.2401 0.8769
H 50 0.8768 0.2786 0.6223 0.9946 2.2911 2.4531
H 51 6.7796 6.1809 5.8707 5.0375 5.3400 6.2141
H 52 7.6523 7.0512 6.7207 5.8969 6.1972 7.0688
H 53 7.7816 7.2035 6.9744 6.1183 6.0873 6.9385
H 54 2.5378 2.2638 2.8023 2.2735 0.1512 1.0254
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 1.6640 0.0000
H 51 6.3393 5.9887 0.0000
H 52 7.2121 6.8554 0.8768 0.0000
H 53 7.1869 7.0333 1.2400 0.8768 0.0000
H 54 1.3689 2.3264 5.1899 6.0466 5.9364 0.0000
ATOMIC CHARGES
O 1 -0.3191311270
O 2 -0.4559433715
O 3 -0.4325083688
O 4 -0.4580241736
O 5 -0.3805943920
O 6 -0.3877978591
O 7 -0.3798130269
O 8 -0.2474255668
O 9 -0.2478140383
O 10 -0.2504273033
C 11 0.0706378882
C 12 0.0875496002
C 13 0.2116570293
C 14 0.1389181926
C 15 0.0084401986
C 16 0.1551214584
C 17 0.0004625470
C 18 0.2156109368
C 19 0.0968237831
C 20 0.1364033304
C 21 0.1640007982
C 22 0.3436891809
C 23 -0.0315946039
C 24 0.0890646652
C 25 0.3389926447
C 26 0.3133014762
C 27 -0.0597057405
C 28 -0.0597057405
C 29 -0.0597057405
C 30 -0.0493577075
H 31 0.0767041462
H 32 0.0340517121
H 33 0.0309588361
H 34 0.0309588361
H 35 0.1064067856
H 36 0.0633492963
H 37 0.0764444828
H 38 0.0718244166
H 39 0.0441460026
H 40 0.2104947470
H 41 0.2099496398
H 42 0.0234999697
H 43 0.0234999697
H 44 0.0234999697
H 45 0.0234999697
H 46 0.0234999697
H 47 0.0234999697
H 48 0.0234999697
H 49 0.0234999697
H 50 0.0234999697
H 51 0.0238489684
H 52 0.0238489684
H 53 0.0238489684
H 54 0.2105394964
BOND ANGLES
18 1 13 C3 O3 C3 107.994
1 13 16 O3 C3 C3 143.995
1 13 22 O3 C3 C2 178.727
13 1 18 C3 O3 C3 107.994
1 18 35 O3 C3 HC 72.001
22 2 14 C2 O3 C3 89.665
2 14 19 O3 C3 C3 143.661
2 14 31 O3 C3 HC 71.827
14 2 22 C3 O3 C2 89.665
25 3 18 C2 O3 C3 108.001
3 18 35 O3 C3 HC 71.998
18 3 25 C3 O3 C2 108.001
26 4 20 C2 O3 C3 107.995
4 20 37 O3 C3 HC 71.998
20 4 26 C3 O3 C2 107.995
40 5 16 HO O3 C3 119.997
5 16 20 O3 C3 C3 179.974
5 16 24 O3 C3 C3 71.997
16 5 40 C3 O3 HO 119.997
41 6 19 HO O3 C3 120.002
6 19 36 O3 C3 HC 62.998
19 6 41 C3 O3 HO 120.002
54 7 21 HO O3 C3 119.997
7 21 25 O3 C3 C2 126.000
7 21 38 O3 C3 HC 63.001
21 7 54 C3 O3 HO 119.997
13 11 12 C3 C3 C3 107.995
11 12 15 C3 C3 C3 108.001
11 12 18 C3 C3 C3 108.001
11 12 21 C3 C3 C3 144.003
14 11 12 C3 C3 C3 107.995
11 12 15 C3 C3 C3 108.001
11 12 18 C3 C3 C3 108.001
11 12 21 C3 C3 C3 144.003
17 11 12 C3 C3 C3 144.000
11 12 15 C3 C3 C3 108.001
11 12 18 C3 C3 C3 108.001
11 12 21 C3 C3 C3 144.003
12 11 13 C3 C3 C3 107.995
11 13 16 C3 C3 C3 107.995
11 13 22 C3 C3 C2 70.718
14 11 13 C3 C3 C3 144.009
11 13 16 C3 C3 C3 107.995
11 13 22 C3 C3 C2 70.718
17 11 13 C3 C3 C3 108.005
11 13 16 C3 C3 C3 107.995
11 13 22 C3 C3 C2 70.718
12 11 14 C3 C3 C3 107.995
11 14 19 C3 C3 C3 108.009
11 14 31 C3 C3 HC 179.843
13 11 14 C3 C3 C3 144.009
11 14 19 C3 C3 C3 108.009
11 14 31 C3 C3 HC 179.843
17 11 14 C3 C3 C3 36.004
11 14 19 C3 C3 C3 108.009
11 14 31 C3 C3 HC 179.843
12 11 17 C3 C3 C3 144.000
11 17 20 C3 C3 C3 108.003
11 17 33 C3 C3 HC 168.000
11 17 34 C3 C3 HC 84.007
13 11 17 C3 C3 C3 108.005
11 17 20 C3 C3 C3 108.003
11 17 33 C3 C3 HC 168.000
11 17 34 C3 C3 HC 84.007
14 11 17 C3 C3 C3 36.004
11 17 20 C3 C3 C3 108.003
11 17 33 C3 C3 HC 168.000
11 17 34 C3 C3 HC 84.007
18 12 15 C3 C3 C3 143.998
12 15 19 C3 C3 C3 108.000
12 15 23 C3 C3 C3 126.007
12 15 32 C3 C3 HC 63.001
21 12 15 C3 C3 C3 36.002
12 15 19 C3 C3 C3 108.000
12 15 23 C3 C3 C3 126.007
12 15 32 C3 C3 HC 63.001
15 12 18 C3 C3 C3 143.998
12 18 35 C3 C3 HC 179.974
21 12 18 C3 C3 C3 107.996
12 18 35 C3 C3 HC 179.974
15 12 21 C3 C3 C3 36.002
12 21 25 C3 C3 C2 108.003
12 21 38 C3 C3 HC 62.996
18 12 21 C3 C3 C3 107.996
12 21 25 C3 C3 C2 108.003
12 21 38 C3 C3 HC 62.996
22 13 16 C2 C3 C3 37.277
13 16 20 C3 C3 C3 108.001
13 16 24 C3 C3 C3 143.999
16 13 22 C3 C3 C2 37.277
31 14 19 HC C3 C3 71.833
14 19 36 C3 C3 HC 63.007
19 14 31 C3 C3 HC 71.833
23 15 19 C3 C3 C3 125.993
15 19 36 C3 C3 HC 171.001
32 15 19 HC C3 C3 171.001
15 19 36 C3 C3 HC 171.001
19 15 23 C3 C3 C3 125.993
15 23 27 C3 C3 C3 179.974
15 23 28 C3 C3 C3 90.005
15 23 29 C3 C3 C3 129.992
32 15 23 HC C3 C3 63.006
15 23 27 C3 C3 C3 179.974
15 23 28 C3 C3 C3 90.005
15 23 29 C3 C3 C3 129.992
19 15 32 C3 C3 HC 171.001
23 15 32 C3 C3 HC 63.006
24 16 20 C3 C3 C3 108.000
16 20 37 C3 C3 HC 179.974
20 16 24 C3 C3 C3 108.000
16 24 26 C3 C3 C2 107.994
16 24 30 C3 C3 C3 126.001
16 24 39 C3 C3 HC 63.001
33 17 20 HC C3 C3 83.997
17 20 37 C3 C3 HC 72.006
34 17 20 HC C3 C3 167.989
17 20 37 C3 C3 HC 72.006
20 17 33 C3 C3 HC 83.997
34 17 33 HC C3 HC 83.992
20 17 34 C3 C3 HC 167.989
33 17 34 HC C3 HC 83.992
38 21 25 HC C3 C2 170.999
25 21 38 C2 C3 HC 170.999
28 23 27 C3 C3 C3 90.002
23 27 42 C3 C3 HC 89.996
23 27 43 C3 C3 HC 179.974
23 27 50 C3 C3 HC 90.001
29 23 27 C3 C3 C3 50.001
23 27 42 C3 C3 HC 89.996
23 27 43 C3 C3 HC 179.974
23 27 50 C3 C3 HC 90.001
27 23 28 C3 C3 C3 90.002
23 28 47 C3 C3 HC 90.001
23 28 48 C3 C3 HC 179.974
23 28 49 C3 C3 HC 89.999
29 23 28 C3 C3 C3 140.002
23 28 47 C3 C3 HC 90.001
23 28 48 C3 C3 HC 179.974
23 28 49 C3 C3 HC 89.999
27 23 29 C3 C3 C3 50.001
23 29 44 C3 C3 HC 89.993
23 29 45 C3 C3 HC 179.974
23 29 46 C3 C3 HC 89.999
28 23 29 C3 C3 C3 140.002
23 29 44 C3 C3 HC 89.993
23 29 45 C3 C3 HC 179.974
23 29 46 C3 C3 HC 89.999
30 24 26 C3 C3 C2 126.005
39 24 26 HC C3 C2 170.994
26 24 30 C2 C3 C3 126.005
24 30 51 C3 C3 HC 90.000
24 30 52 C3 C3 HC 179.974
24 30 53 C3 C3 HC 90.000
39 24 30 HC C3 C3 63.001
24 30 51 C3 C3 HC 90.000
24 30 52 C3 C3 HC 179.974
24 30 53 C3 C3 HC 90.000
26 24 39 C2 C3 HC 170.994
30 24 39 C3 C3 HC 63.001
43 27 42 HC C3 HC 90.000
50 27 42 HC C3 HC 179.974
42 27 43 HC C3 HC 90.000
50 27 43 HC C3 HC 90.003
42 27 50 HC C3 HC 179.974
43 27 50 HC C3 HC 90.003
48 28 47 HC C3 HC 90.000
49 28 47 HC C3 HC 179.974
47 28 48 HC C3 HC 90.000
49 28 48 HC C3 HC 90.000
47 28 49 HC C3 HC 179.974
48 28 49 HC C3 HC 90.000
45 29 44 HC C3 HC 90.000
46 29 44 HC C3 HC 179.974
44 29 45 HC C3 HC 90.000
46 29 45 HC C3 HC 90.008
44 29 46 HC C3 HC 179.974
45 29 46 HC C3 HC 90.008
52 30 51 HC C3 HC 90.000
53 30 51 HC C3 HC 179.974
51 30 52 HC C3 HC 90.000
53 30 52 HC C3 HC 90.000
51 30 53 HC C3 HC 179.974
52 30 53 HC C3 HC 90.000
TORSION ANGLES
18 1 13 11 0.026
18 1 13 16 179.974
18 1 13 22 0.026
13 1 18 3 179.974
13 1 18 12 0.026
13 1 18 35 179.974
22 2 14 11 0.026
22 2 14 19 179.974
22 2 14 31 179.974
14 2 22 8 179.974
14 2 22 13 0.026
25 3 18 1 179.974
25 3 18 12 0.026
25 3 18 35 179.974
18 3 25 9 179.974
18 3 25 21 0.026
26 4 20 16 0.026
26 4 20 17 179.974
26 4 20 37 179.974
20 4 26 10 179.974
20 4 26 24 0.026
40 5 16 13 0.026
40 5 16 20 179.974
40 5 16 24 179.974
41 6 19 14 0.026
41 6 19 15 179.974
41 6 19 36 0.026
54 7 21 12 0.026
54 7 21 25 179.974
54 7 21 38 0.026
13 11 12 15 179.974
13 11 12 18 0.026
13 11 12 21 179.974
14 11 12 15 0.026
14 11 12 18 179.974
14 11 12 21 0.026
17 11 12 15 0.026
17 11 12 18 179.974
17 11 12 21 0.026
12 11 13 1 0.026
12 11 13 16 179.974
12 11 13 22 179.974
14 11 13 1 179.974
14 11 13 16 0.026
14 11 13 22 0.026
17 11 13 1 179.974
17 11 13 16 0.026
17 11 13 22 0.026
12 11 14 2 179.974
12 11 14 19 0.026
12 11 14 31 0.026
13 11 14 2 0.026
13 11 14 19 179.974
13 11 14 31 179.974
17 11 14 2 0.026
17 11 14 19 179.974
17 11 14 31 179.974
12 11 17 20 179.974
12 11 17 33 0.026
12 11 17 34 0.026
13 11 17 20 0.026
13 11 17 33 179.974
13 11 17 34 179.974
14 11 17 20 179.974
14 11 17 33 0.026
14 11 17 34 0.026
11 12 15 19 0.026
11 12 15 23 179.974
11 12 15 32 179.974
18 12 15 19 179.974
18 12 15 23 0.026
18 12 15 32 0.026
21 12 15 19 179.974
21 12 15 23 0.026
21 12 15 32 0.026
11 12 18 1 0.026
11 12 18 3 179.974
11 12 18 35 179.974
15 12 18 1 179.974
15 12 18 3 0.026
15 12 18 35 0.026
21 12 18 1 179.974
21 12 18 3 0.026
21 12 18 35 0.026
11 12 21 7 0.026
11 12 21 25 179.974
11 12 21 38 0.026
15 12 21 7 0.026
15 12 21 25 179.974
15 12 21 38 0.026
18 12 21 7 179.974
18 12 21 25 0.026
18 12 21 38 179.974
1 13 16 5 0.026
1 13 16 20 179.974
1 13 16 24 0.026
11 13 16 5 179.974
11 13 16 20 0.026
11 13 16 24 179.974
22 13 16 5 179.974
22 13 16 20 0.026
22 13 16 24 179.974
1 13 22 2 0.026
1 13 22 8 179.974
11 13 22 2 0.026
11 13 22 8 179.974
16 13 22 2 179.974
16 13 22 8 0.026
2 14 19 6 0.026
2 14 19 15 179.974
2 14 19 36 0.026
11 14 19 6 179.974
11 14 19 15 0.026
11 14 19 36 179.974
31 14 19 6 0.026
31 14 19 15 179.974
31 14 19 36 0.026
12 15 19 6 179.974
12 15 19 14 0.026
12 15 19 36 0.026
23 15 19 6 0.026
23 15 19 14 179.974
23 15 19 36 179.974
32 15 19 6 179.974
32 15 19 14 0.026
32 15 19 36 0.026
12 15 23 27 0.026
12 15 23 28 179.974
12 15 23 29 0.026
19 15 23 27 179.974
19 15 23 28 0.026
19 15 23 29 179.974
32 15 23 27 0.026
32 15 23 28 179.974
32 15 23 29 0.026
5 16 20 4 0.026
5 16 20 17 179.974
5 16 20 37 0.026
13 16 20 4 179.974
13 16 20 17 0.026
13 16 20 37 179.974
24 16 20 4 0.026
24 16 20 17 179.974
24 16 20 37 0.026
5 16 24 26 179.974
5 16 24 30 0.026
5 16 24 39 0.026
13 16 24 26 179.974
13 16 24 30 0.026
13 16 24 39 0.026
20 16 24 26 0.026
20 16 24 30 179.974
20 16 24 39 179.974
11 17 20 4 179.974
11 17 20 16 0.026
11 17 20 37 179.974
33 17 20 4 0.026
33 17 20 16 179.974
33 17 20 37 0.026
34 17 20 4 0.026
34 17 20 16 179.974
34 17 20 37 0.026
7 21 25 3 179.974
7 21 25 9 0.026
12 21 25 3 0.026
12 21 25 9 179.974
38 21 25 3 0.026
38 21 25 9 179.974
15 23 27 42 179.974
15 23 27 43 179.974
15 23 27 50 0.026
28 23 27 42 0.026
28 23 27 43 0.026
28 23 27 50 179.974
29 23 27 42 179.974
29 23 27 43 179.974
29 23 27 50 0.026
15 23 28 47 0.026
15 23 28 48 179.974
15 23 28 49 179.974
27 23 28 47 179.974
27 23 28 48 0.026
27 23 28 49 0.026
29 23 28 47 179.974
29 23 28 48 0.026
29 23 28 49 0.026
15 23 29 44 179.974
15 23 29 45 179.974
15 23 29 46 0.026
27 23 29 44 0.026
27 23 29 45 0.026
27 23 29 46 179.974
28 23 29 44 0.026
28 23 29 45 0.026
28 23 29 46 179.974
16 24 26 4 0.026
16 24 26 10 179.974
30 24 26 4 179.974
30 24 26 10 0.026
39 24 26 4 0.026
39 24 26 10 179.974
16 24 30 51 0.026
16 24 30 52 180.000
16 24 30 53 179.974
26 24 30 51 179.974
26 24 30 52 180.000
26 24 30 53 0.026
39 24 30 51 0.026
39 24 30 52 180.000
39 24 30 53 179.974
CHIRAL ATOMS
C 11 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 14 is chiral: counterclockwise
C 15 is chiral: counterclockwise
C 16 is chiral: counterclockwise
C 18 is chiral: counterclockwise
C 19 is chiral: counterclockwise
C 20 is chiral: counterclockwise
C 21 is chiral: counterclockwise
C 24 is chiral: counterclockwise
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