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Hyaluronic acid |
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ID: AC-11740 CAS:9004-61-9 Supplier:Hangzhou APIChem Technology Co., Limited SMILES:[C@@H]1(C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](C(O[C@@H]([C@H]1O)CO)O)NC(=O)C)C(=O)O)O[C@H]1[C@@H]([C@H](O[C@H]2O[C@@H](C([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@H](O1)CO)O)NC(=O)C FORMULA: C28H44N2O23
MASS: 776.6486
EXACT MASS: 776.2334857
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8233 0.0000
C 3 2.9790 3.5987 0.0000
C 4 3.2231 2.8043 6.1914 0.0000
C 5 2.1892 2.8625 0.8233 5.3839 0.0000
C 6 5.7617 6.4027 2.8040 8.9431 3.5726 0.0000
C 7 3.9113 3.5740 6.8396 0.8233 6.0215 9.5477
C 8 4.4235 5.1167 1.5959 7.5601 2.2542 1.4372
C 9 1.6529 1.4388 4.5985 1.5999 3.7872 7.3433
C 10 1.6574 2.1892 1.4250 4.8722 0.8233 4.2235
O 11 1.4333 0.8346 4.3759 1.9763 3.6079 7.1741
O 12 4.9473 5.5755 1.9777 8.1428 2.7613 0.8333
C 13 1.4331 1.6583 4.1278 2.2625 3.3045 6.7874
C 14 4.8266 5.5760 2.2590 7.8442 2.7624 1.6616
C 15 0.8333 1.4372 3.3045 3.0040 2.4812 5.9772
C 16 6.0765 6.7750 3.2265 9.1850 3.9125 0.8269
C 17 5.6584 6.4032 3.0091 8.6721 3.5735 1.4375
O 18 0.8269 1.4292 2.1851 4.0449 1.4333 4.9851
O 19 3.5987 4.2875 0.8233 6.7536 1.4250 2.1953
O 20 2.4762 2.1896 5.4135 0.8333 4.5985 8.1428
O 21 2.1829 2.4735 1.6538 5.2697 1.4321 4.2528
C 22 4.6469 4.2309 7.6035 1.4321 6.7903 10.3342
C 23 3.3097 3.7885 0.8292 6.5200 1.4337 2.8324
C 24 3.4238 2.8306 6.3900 0.8341 5.6122 9.1835
O 25 4.7909 4.2511 7.7697 1.6542 6.9760 10.5469
C 26 2.9822 3.3061 1.4316 6.1011 1.6542 3.6234
C 27 4.2461 3.6255 7.2042 1.4337 6.4324 10.0016
C 28 1.4316 0.8292 3.5992 3.3628 2.9802 6.3635
C 29 6.3385 6.9258 3.3602 9.5504 4.1682 0.8305
N 30 2.1892 2.9790 1.4280 5.1888 0.8250 3.8245
N 31 3.9971 3.8271 6.7999 1.4333 5.9768 9.4186
C 32 2.4885 3.3118 2.1886 5.1250 1.6583 4.2263
C 33 4.5923 4.5221 7.2592 2.2625 6.4421 9.7800
O 34 6.6320 7.1481 3.7020 9.8547 4.5253 1.6050
O 35 2.1926 1.6625 3.7833 4.0218 3.3066 6.4283
O 36 2.9970 3.8017 2.9833 5.1992 2.4875 4.7360
O 37 5.3769 5.2526 8.0809 2.7661 7.2625 10.6066
O 38 2.1899 2.4875 4.5936 2.4160 3.7829 7.1126
O 39 4.5219 5.3148 2.4082 7.3784 2.6735 2.4885
O 40 1.4342 2.1884 2.9703 3.6958 2.1802 5.4641
O 41 6.9040 7.6042 4.0503 10.0016 4.7417 1.4337
O 42 6.1485 6.9258 3.6963 9.0361 4.1682 2.1933
O 43 4.1444 4.6102 1.4450 7.3530 2.1978 2.2690
O 44 2.9687 2.2608 5.8593 1.4417 5.1173 8.6634
O 45 5.3383 4.9820 8.2591 2.1821 7.4392 10.9493
O 46 1.9763 1.1697 4.4197 2.8745 3.7796 7.1884
O 47 7.1368 7.7397 4.1586 10.3395 4.9560 1.4379
C 48 3.6034 3.7869 2.1861 6.5861 2.4792 3.9187
C 49 4.6288 3.9190 7.5146 2.1915 6.7787 10.3181
O 50 4.3685 4.5955 2.4750 7.3980 2.9741 3.5331
O 51 5.4532 4.7428 8.3369 2.8658 7.6033 11.1399
C 52 4.5143 4.5938 6.9665 2.7696 6.1667 9.3656
C 53 3.2337 4.0512 2.0663 5.9583 1.8504 3.5623
C 7 C 8 C 9 C 10 O 11 O 12
------------------------------------------------------------------
C 7 0.0000
C 8 8.1416 0.0000
C 9 2.2584 5.9617 0.0000
C 10 5.5687 2.9952 3.3103 0.0000
O 11 2.7607 5.8526 0.8292 2.9893 0.0000
O 12 8.7635 0.8269 6.5442 3.3929 6.3527 0.0000
C 13 2.7693 5.3747 0.8248 2.9821 1.4342 6.0138
C 14 8.3652 0.8305 6.2641 3.5642 6.2572 1.4375
C 15 3.5707 4.5730 1.4292 2.1919 1.6574 5.1973
C 16 9.7398 1.6583 7.5911 4.6434 7.5076 1.4372
C 17 9.1835 1.4393 7.0948 4.3623 7.0897 1.6616
O 18 4.7382 3.6875 2.4798 0.8305 2.1908 4.1622
O 19 7.3525 0.8292 5.1539 2.1769 5.0259 1.4337
O 20 1.4352 6.7496 0.8233 4.1336 1.4275 7.3499
O 21 6.0175 3.2221 3.7860 0.8250 3.3082 3.4273
C 22 0.8250 8.9362 3.0052 6.3001 3.3988 9.5426
C 23 7.2210 1.9763 4.9626 1.6523 4.6102 2.0194
C 24 1.4375 7.8437 1.9831 5.0063 2.0173 8.3652
O 25 1.4316 9.1810 3.2265 6.4078 3.4247 9.7369
C 26 6.8448 2.7960 4.6060 1.4316 4.1407 2.8267
C 27 1.6523 8.6685 2.8040 5.8110 2.8284 9.1810
C 28 4.1713 5.1835 2.1979 2.1900 1.4429 5.5303
C 29 10.1862 2.1946 7.9552 4.7372 7.7227 1.4393
N 30 5.7463 2.4004 3.6002 1.4280 3.6060 3.0803
N 31 0.8346 7.9908 2.4023 5.6274 3.0812 8.6632
C 32 5.5837 2.7951 3.6024 2.1913 3.7949 3.5678
C 33 1.6072 8.3434 3.0833 6.1755 3.8217 9.0552
O 34 10.5284 2.8110 8.2760 4.9867 7.9670 1.9912
O 35 4.8432 5.3760 2.9994 2.4833 2.2058 5.6054
O 36 5.5469 3.3486 3.7949 2.9893 4.1474 4.1607
O 37 1.9841 9.1699 3.8204 6.9785 4.5128 9.8820
O 38 2.6857 5.6781 1.4342 3.6026 2.1929 6.3797
O 39 7.8437 1.4375 5.8322 3.4963 5.9254 2.1933
O 40 4.1718 4.0322 2.1869 2.1821 2.4838 4.7269
O 41 10.5459 2.4875 8.4101 5.4698 8.3356 2.1953
O 42 9.4922 2.1946 7.4898 4.9813 7.5644 2.4885
O 43 8.0556 1.8523 5.7972 2.4870 5.4359 1.5510
O 44 2.1949 7.3700 1.8502 4.4453 1.5422 7.8355
O 45 1.4271 9.5347 3.6855 6.9957 4.1576 10.1724
O 46 3.6978 5.9993 2.0822 3.0040 1.2543 6.3552
O 47 10.9610 2.8751 8.7414 5.5505 8.5308 2.1980
C 48 7.3608 3.3508 5.1660 2.1861 4.6098 3.1965
C 49 2.4828 9.0320 3.3602 6.0959 3.1977 9.4885
O 50 8.1672 3.2733 5.9583 2.8559 5.4221 2.9208
O 51 2.9822 9.8568 4.1535 6.9169 4.0215 10.3098
C 52 2.2689 7.9303 3.1886 6.0024 3.9943 8.6755
C 53 6.4119 2.1748 4.4306 2.5800 4.5885 2.9912
C 13 C 14 C 15 C 16 C 17 O 18
------------------------------------------------------------------
C 13 0.0000
C 14 5.6040 0.0000
C 15 0.8233 4.8411 0.0000
C 16 6.9709 1.4393 6.1851 0.0000
C 17 6.4270 0.8333 5.6702 0.8305 0.0000
O 18 2.1865 4.1629 1.4352 5.3458 4.9857 0.0000
O 19 4.5931 1.4357 3.7819 2.4875 2.1966 2.8583
O 20 1.4292 7.0177 2.1819 8.3668 7.8442 3.3031
O 21 3.5992 3.9128 2.8631 4.7957 4.6530 1.4280
C 22 3.5743 9.1768 4.3634 10.5437 9.9975 5.4714
C 23 4.6033 2.7666 3.7923 3.4286 3.4056 2.4828
C 24 2.7704 8.2029 3.4015 9.4922 9.0359 4.2058
O 25 3.9167 9.4885 4.6479 10.8160 10.3181 5.5944
C 26 4.3752 3.5710 3.6076 4.2478 4.2297 2.1888
C 27 3.5759 9.0320 4.2274 10.3184 9.8651 5.0191
C 28 2.4875 5.7423 2.1953 6.8256 6.5486 1.6523
C 29 7.4450 2.4920 6.6259 1.4375 2.1974 5.5357
N 30 2.9773 2.6687 2.1867 3.9985 3.5016 1.6538
N 31 2.6735 8.1337 3.4963 9.5412 8.9340 4.8084
C 32 2.8625 2.8227 2.1892 4.2456 3.6193 2.1946
C 33 3.1938 8.4094 3.9943 9.8377 9.1853 5.3769
O 34 7.8298 3.2385 7.0065 2.2667 3.0164 5.8104
O 35 3.3208 6.0171 2.9943 6.9719 6.7903 2.1896
O 36 2.9882 3.1884 2.4900 4.6258 3.9095 2.8772
O 37 3.9974 9.2298 4.8057 10.6599 10.0018 6.1726
O 38 0.8292 5.7927 1.4275 7.2055 6.5912 2.8626
O 39 5.1173 0.8269 4.4042 2.1946 1.4372 3.9578
O 40 1.4333 4.1959 0.8264 5.5867 5.0119 1.6500
O 41 7.7788 2.1966 6.9993 0.8292 1.4357 6.1750
O 42 6.7744 1.4372 6.0613 1.4375 0.8269 5.5357
O 43 5.4297 2.6816 4.6150 2.9815 3.1518 3.3174
O 44 2.6735 7.7953 3.1388 9.0277 8.6270 3.6858
O 45 4.1619 9.7247 4.9751 11.1160 10.5347 6.1653
O 46 2.6221 6.5405 2.5850 7.6451 7.3527 2.4019
O 47 8.2079 2.9970 7.3933 1.6632 2.4936 6.3411
C 48 5.0288 4.1655 4.2988 4.6319 4.7424 2.8637
C 49 4.1707 9.4547 4.7404 10.6899 10.2870 5.3464
O 50 5.7806 4.1035 5.0253 4.3102 4.5596 3.5975
O 51 4.9536 10.2787 5.5489 11.5147 11.1111 6.1708
C 52 3.0812 7.9254 3.8155 9.3631 8.6754 5.2445
C 53 3.6958 2.0517 3.0106 3.4897 2.8200 2.8070
O 19 O 20 O 21 C 22 C 23 C 24
------------------------------------------------------------------
O 19 0.0000
O 20 5.9495 0.0000
O 21 2.4771 4.5969 0.0000
C 22 8.1400 2.1927 6.7001 0.0000
C 23 1.4295 5.7859 1.4375 7.9496 0.0000
C 24 7.0212 1.4414 5.2812 1.6646 6.6190 0.0000
O 25 8.3668 2.4875 6.7129 0.8326 8.0349 1.4379
C 26 2.1833 5.4206 0.8326 7.5319 0.8269 6.1102
C 27 7.8447 2.1953 6.0494 1.4375 7.4095 0.8292
C 28 4.3669 2.8704 2.1803 4.7477 3.6029 3.2022
C 29 2.8730 8.7664 4.6376 10.9585 3.2018 9.7398
N 30 1.6466 4.3685 2.1848 6.5465 2.1874 5.5344
N 31 7.2335 1.6538 6.1696 1.4352 7.2659 2.1989
C 32 2.1837 4.2917 2.9852 6.4037 2.9862 5.5842
C 33 7.6217 2.4068 6.7751 1.9848 7.7862 3.0176
O 34 3.3685 9.0966 4.7503 11.2782 3.3602 9.9784
O 35 4.5946 3.6191 2.1793 5.3496 3.5997 3.7304
O 36 2.8606 4.3784 3.7965 6.3717 3.7951 5.7583
O 37 8.4485 3.0854 7.5587 2.0257 8.5978 3.4125
O 38 4.9460 1.6574 4.2906 3.5098 5.1603 3.0988
O 39 1.6595 6.5456 4.0008 8.6643 3.0890 7.8035
O 40 3.2932 2.8625 2.9721 4.9875 3.5984 4.1696
O 41 3.3167 9.1810 5.6009 11.3530 4.2122 10.3177
O 42 2.8730 8.2031 5.3501 10.3143 4.1703 9.4590
O 43 1.6625 6.6205 2.1997 8.7831 0.8346 7.4399
O 44 6.5412 1.6611 4.6275 2.4957 6.0099 0.8311
O 45 8.7547 2.8622 7.4375 0.8228 8.6481 2.4874
O 46 5.1793 2.5629 2.9947 4.1777 4.4235 2.5550
O 47 3.6165 9.5479 5.4663 11.7406 4.0300 10.5469
C 48 2.8596 5.9612 1.4357 8.0045 1.4301 6.5032
C 49 8.2031 2.8730 6.2283 2.1982 7.6339 1.4316
O 50 2.9741 6.7604 2.1856 8.8192 1.6458 7.3240
O 51 9.0278 3.6110 7.0329 2.4900 8.4450 2.1861
C 52 7.2500 2.6727 6.6692 2.7725 7.5587 3.5839
C 53 1.7515 5.1250 3.2812 7.2331 2.8942 6.4105
O 25 C 26 C 27 C 28 C 29 N 30
------------------------------------------------------------------
O 25 0.0000
C 26 7.5433 0.0000
C 27 0.8269 6.8732 0.0000
C 28 4.6386 2.9790 3.9244 0.0000
C 29 11.1280 3.9185 10.5478 6.8023 0.0000
N 30 6.8266 2.4792 6.3636 3.3061 4.5196 0.0000
N 31 2.1951 6.9785 2.4870 4.5242 10.0996 5.5941
C 32 6.7792 3.3125 6.4064 3.7955 4.9859 0.8333
C 33 2.8101 7.5645 3.2324 5.2579 10.4943 5.9753
O 34 11.3908 3.9643 10.7695 6.9299 0.8292 4.9899
O 35 5.1377 2.8583 4.3684 0.8333 6.7745 3.7891
O 36 6.8375 4.1417 6.5588 4.3893 5.5331 1.6625
O 37 2.8387 8.3565 3.4340 5.9558 11.3212 6.8021
O 38 4.0108 5.0275 3.8359 3.3167 7.8190 3.2995
O 39 9.0320 3.8262 8.6307 5.5963 3.3190 2.3359
O 40 5.3500 3.5984 4.9875 2.8658 6.1662 1.6466
O 41 11.6361 5.0220 11.1444 7.6493 1.6595 4.8129
O 42 10.6899 4.9866 10.2868 7.1441 2.8750 3.9602
O 43 8.8601 1.4375 8.2246 4.3800 2.4852 2.8730
O 44 2.2005 5.4455 1.4450 2.4829 9.1761 5.1481
O 45 1.4376 8.2664 2.1910 5.5361 11.5993 7.1349
O 46 3.9675 3.7787 3.2103 0.8250 7.6243 4.0415
O 47 11.9277 4.7465 11.3580 7.6288 0.8292 5.2556
C 48 7.9407 0.8250 7.2258 3.3040 4.0488 3.3042
C 49 1.4375 7.0308 0.8305 4.0520 10.8160 6.8015
O 50 8.7616 1.4243 8.0467 4.1252 3.5132 3.7803
O 51 1.6574 7.8289 1.4321 4.8534 11.6319 7.6236
C 52 3.5824 7.4230 3.9212 5.3830 10.1090 5.6177
C 53 7.6125 3.4087 7.2344 4.4538 4.3576 1.1756
N 31 C 32 C 33 O 34 O 35 O 36
------------------------------------------------------------------
N 31 0.0000
C 32 5.3148 0.0000
C 33 0.8292 5.5925 0.0000
O 34 10.5016 5.5420 10.9448 0.0000
O 35 5.2652 4.3842 6.0235 6.8019 0.0000
O 36 5.1610 0.8292 5.3187 6.1518 5.0462 0.0000
O 37 1.4316 6.4154 0.8269 11.7693 6.6934 6.1236
O 38 2.3428 2.9722 2.6770 8.2699 4.1500 2.8625
O 39 7.5510 2.2608 7.7714 4.0602 5.9789 2.4754
O 40 3.9608 1.4292 4.3292 6.6238 3.6093 1.6637
O 41 10.3290 5.0193 10.6032 2.4122 7.7797 5.3435
O 42 9.1761 3.9145 9.3575 3.7042 7.4467 4.0389
O 43 8.0959 3.6169 8.6063 2.5518 4.2958 4.3878
O 44 2.8750 5.3148 3.7042 9.3656 2.9374 5.6039
O 45 1.6500 6.9186 1.8485 11.9519 6.1583 6.8026
O 46 4.1757 4.4516 4.9620 7.7389 1.1756 4.9690
O 47 10.8487 5.6616 11.2171 1.1667 7.6032 6.1485
C 48 7.5643 4.1375 8.1920 3.9225 2.9727 4.9667
C 49 3.3174 6.9291 4.0581 10.9782 4.3478 7.1547
O 50 8.3505 4.6007 8.9606 3.2638 3.7751 5.4204
O 51 3.7986 7.7381 4.4608 11.7832 5.1036 7.9416
C 52 1.4342 5.1422 0.8284 10.6075 6.1877 4.7715
C 53 6.1231 0.8333 6.3662 4.9822 4.9630 1.1756
O 37 O 38 O 39 O 40 O 41 O 42
------------------------------------------------------------------
O 37 0.0000
O 38 3.5033 0.0000
O 39 8.5839 5.2111 0.0000
O 40 5.1558 1.6529 3.6853 0.0000
O 41 11.4223 7.9888 2.8730 6.3836 0.0000
O 42 10.1602 6.8435 1.6583 5.3417 1.6595 0.0000
O 43 9.4204 5.9670 3.2058 4.3780 3.6989 3.9668
O 44 4.1779 3.2026 7.4665 3.9548 9.8567 9.1066
O 45 1.5525 3.9602 9.1687 5.5309 11.9146 10.8037
O 46 5.5914 3.4208 6.3594 3.3564 8.4699 7.9308
O 47 12.0438 8.5482 3.8049 6.8983 1.4417 2.9962
C 48 8.9665 5.7263 4.5191 4.3682 5.3507 5.5361
C 49 4.2208 4.5304 9.1102 5.5365 11.5189 10.7561
O 50 9.7437 6.4484 4.5916 5.0158 4.9570 5.3801
O 51 4.4792 5.2613 9.9285 6.3373 12.3438 11.5762
C 52 1.4375 2.4023 7.2455 3.9971 10.1054 8.7907
C 53 7.1841 3.7814 1.4325 2.2625 4.2385 3.0823
O 43 O 44 O 45 O 46 O 47 C 48
------------------------------------------------------------------
O 43 0.0000
O 44 6.8154 0.0000
O 45 9.4827 3.3185 0.0000
O 46 5.1923 1.7701 4.9894 0.0000
O 47 3.3116 9.9935 12.3683 8.4514 0.0000
C 48 1.6533 5.7817 8.7669 4.0398 4.8539 0.0000
C 49 8.4266 1.6625 2.8750 3.2625 11.6367 7.2947
O 50 1.4235 6.6024 9.5774 4.8576 4.2807 0.8212
O 51 9.2325 2.4875 2.9945 4.0520 12.4537 8.0668
C 52 8.3594 4.1759 2.6761 5.2097 10.8024 8.1031
C 53 3.3664 6.1192 7.7371 5.1597 4.9801 4.2133
C 49 O 50 O 51 C 52 C 53
-------------------------------------------------------
C 49 0.0000
O 50 8.1087 0.0000
O 51 0.8250 8.8761 0.0000
C 52 4.7517 8.8402 5.2152 0.0000
C 53 7.7447 4.5392 8.5570 5.8737 0.0000
ATOMIC CHARGES
C 1 0.1888919985
C 2 0.2497226162
C 3 0.1753736893
C 4 0.1754749893
C 5 0.1810314533
C 6 0.2529252956
C 7 0.1839280785
C 8 0.2699428131
C 9 0.2699402198
C 10 0.2585210613
O 11 -0.3169605773
O 12 -0.3168797975
C 13 0.2404687790
C 14 0.2405853693
C 15 0.2171698721
C 16 0.2229097344
C 17 0.2203384938
O 18 -0.3258235014
O 19 -0.3263781347
O 20 -0.3263767383
O 21 -0.3262306387
C 22 0.2916195491
C 23 0.2104178475
C 24 0.2104203950
O 25 -0.3242294854
C 26 0.1833137233
C 27 0.1833974256
C 28 0.3939926736
C 29 0.3941110388
N 30 -0.1993597343
N 31 -0.1992569247
C 32 0.2420474909
C 33 0.2420486589
O 34 -0.2428578792
O 35 -0.2428596129
O 36 -0.2733269189
O 37 -0.2733269138
O 38 -0.2148646826
O 39 -0.2148629911
O 40 -0.2174964073
O 41 -0.2170673129
O 42 -0.2173768323
O 43 -0.2177538114
O 44 -0.2177538001
O 45 -0.1878786846
O 46 -0.2428596129
O 47 -0.2428578792
C 48 0.2142039718
C 49 0.2142051263
O 50 -0.2176082207
O 51 -0.2176082156
C 52 0.0964264744
C 53 0.0964264692
BOND ANGLES
30 5 10 Nam C3 C3 120.069
5 10 18 C3 C3 O3 120.150
29 6 12 Cac C3 O3 119.782
6 12 8 C3 O3 C3 119.923
31 7 4 Nam C3 C3 119.655
7 4 20 C3 C3 O3 120.069
20 9 13 O3 C3 C3 120.261
9 13 15 C3 C3 C3 120.261
9 13 38 C3 C3 O3 120.243
11 9 13 O3 C3 C3 120.243
9 13 15 C3 C3 C3 120.261
9 13 38 C3 C3 O3 120.243
38 13 15 O3 C3 C3 119.495
13 15 1 C3 C3 C3 119.780
13 15 40 C3 C3 O3 120.649
39 14 8 O3 C3 C3 120.296
14 8 19 C3 C3 O3 119.782
40 15 1 O3 C3 C3 119.571
15 1 18 C3 C3 O3 119.634
6 16 17 C3 C3 C3 120.296
16 17 14 C3 C3 C3 119.782
16 17 42 C3 C3 O3 120.296
42 17 14 O3 C3 C3 119.923
17 14 8 C3 C3 C3 119.782
17 14 39 C3 C3 O3 119.923
13 9 20 C3 C3 O3 120.261
11 9 20 O3 C3 O3 119.495
43 23 26 O3 C3 C3 119.801
23 26 21 C3 C3 O3 120.045
23 26 48 C3 C3 C3 119.923
3 23 26 C3 C3 C3 119.633
23 26 21 C3 C3 O3 120.045
23 26 48 C3 C3 C3 119.923
44 24 4 O3 C3 C3 119.943
24 4 20 C3 C3 O3 119.638
22 25 27 C3 O3 C3 120.045
25 27 24 O3 C3 C3 120.496
25 27 49 O3 C3 C3 120.296
48 26 21 C3 C3 O3 120.033
26 21 10 C3 O3 C3 119.456
49 27 24 C3 C3 C3 119.208
27 24 4 C3 C3 C3 119.065
27 24 44 C3 C3 O3 120.992
12 6 29 O3 C3 Cac 119.782
10 5 30 C3 C3 Nam 120.069
4 7 31 C3 C3 Nam 119.655
15 13 38 C3 C3 O3 119.495
8 14 39 C3 C3 O3 120.296
1 15 40 C3 C3 O3 119.571
14 17 42 C3 C3 O3 119.923
26 23 43 C3 C3 O3 119.801
3 23 43 C3 C3 O3 120.566
4 24 44 C3 C3 O3 119.943
21 26 48 O3 C3 C3 120.033
24 27 49 C3 C3 C3 119.208
13 9 11 C3 C3 O3 120.243
9 11 2 C3 O3 C3 119.703
20 9 11 O3 C3 O3 119.495
9 11 2 C3 O3 C3 119.703
26 23 3 C3 C3 C3 119.633
23 3 5 C3 C3 C3 120.359
43 23 3 O3 C3 C3 120.566
23 3 5 C3 C3 C3 120.359
27 25 22 C3 O3 C3 120.045
25 22 7 O3 C3 C3 119.456
17 16 6 C3 C3 C3 120.296
16 6 12 C3 C3 O3 119.923
16 6 29 C3 C3 Cac 120.296
TORSION ANGLES
11 2 1 15 0.026
11 2 1 18 179.974
28 2 1 15 179.974
28 2 1 18 0.026
19 3 5 10 179.974
19 3 5 30 0.026
23 3 5 10 0.026
23 3 5 30 179.974
7 4 20 9 179.974
24 4 20 9 0.026
3 5 10 18 179.974
3 5 10 21 0.026
30 5 10 18 0.026
30 5 10 21 179.974
29 6 12 8 179.974
16 6 12 8 0.026
22 7 4 20 179.974
22 7 4 24 0.026
31 7 4 20 0.026
31 7 4 24 179.974
12 8 19 3 0.026
14 8 19 3 179.974
20 9 13 15 179.974
20 9 13 38 0.026
11 9 13 15 0.026
11 9 13 38 179.974
5 10 18 1 0.026
21 10 18 1 179.974
9 11 2 1 0.026
9 11 2 28 179.974
6 12 8 19 179.974
6 12 8 14 0.026
9 13 15 1 0.026
9 13 15 40 179.974
38 13 15 1 179.974
38 13 15 40 0.026
17 14 8 19 179.974
17 14 8 12 0.026
39 14 8 19 0.026
39 14 8 12 179.974
13 15 1 2 0.026
13 15 1 18 179.974
40 15 1 2 179.974
40 15 1 18 0.026
41 16 17 14 179.974
41 16 17 42 0.026
6 16 17 14 0.026
6 16 17 42 179.974
16 17 14 8 0.026
16 17 14 39 179.974
42 17 14 8 179.974
42 17 14 39 0.026
2 1 18 10 179.974
15 1 18 10 0.026
8 19 3 5 179.974
8 19 3 23 0.026
13 9 20 4 179.974
11 9 20 4 0.026
26 21 10 5 0.026
26 21 10 18 179.974
45 22 7 4 179.974
45 22 7 31 0.026
25 22 7 4 0.026
25 22 7 31 179.974
43 23 26 21 179.974
43 23 26 48 0.026
3 23 26 21 0.026
3 23 26 48 179.974
27 24 4 20 179.974
27 24 4 7 0.026
44 24 4 20 0.026
44 24 4 7 179.974
22 25 27 24 0.026
22 25 27 49 179.974
23 26 21 10 0.026
48 26 21 10 179.974
25 27 24 4 0.026
25 27 24 44 179.974
49 27 24 4 179.974
49 27 24 44 0.026
35 28 2 1 0.026
35 28 2 11 179.974
46 28 2 1 179.974
46 28 2 11 0.026
12 6 29 34 0.026
12 6 29 47 179.974
16 6 29 34 179.974
16 6 29 47 0.026
3 5 30 32 0.026
10 5 30 32 179.974
4 7 31 33 179.974
22 7 31 33 0.026
36 32 30 5 0.026
53 32 30 5 0.026
37 33 31 7 0.026
52 33 31 7 179.974
23 26 48 50 0.026
21 26 48 50 179.974
25 27 49 51 0.026
24 27 49 51 179.974
13 9 11 2 0.026
20 9 11 2 179.974
26 23 3 5 0.026
26 23 3 19 179.974
43 23 3 5 179.974
43 23 3 19 0.026
27 25 22 7 0.026
27 25 22 45 179.974
17 16 6 12 0.026
17 16 6 29 179.974
41 16 6 12 179.974
41 16 6 29 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 2 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 4 is chiral: clockwise
C 5 is chiral: counterclockwise
C 6 is chiral: clockwise
C 7 is chiral: counterclockwise
C 8 is chiral: clockwise
C 9 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 13 is chiral: clockwise
C 14 is chiral: clockwise
C 15 is chiral: clockwise
C 16 is chiral: counterclockwise
C 17 is chiral: counterclockwise
O 19 is chiral: counterclockwise
C 22 is chiral: counterclockwise
C 23 is chiral: clockwise
C 24 is chiral: clockwise
C 26 is chiral: clockwise
C 27 is chiral: counterclockwise
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