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Atazanavir sulfate |
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ID: B187365 CAS:229975-97-7 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:S(=O)(=O)(O)O.C(=O)([C@H](NC(=O)OC)C(C)(C)C)NN(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)O)Cc1ccc(c2ncccc2)cc1 FORMULA: C38H54N6O11S
MASS: 802.9340
EXACT MASS: 802.3571276
INTERATOMIC DISTANCES
S 1 C 2 C 3 N 4 C 5 C 6
------------------------------------------------------------------
S 1 0.0000
C 2 9.3186 0.0000
C 3 10.3542 3.6021 0.0000
N 4 9.6760 3.7803 0.8192 0.0000
C 5 10.1236 0.8228 3.7795 4.1167 0.0000
C 6 11.0955 4.2947 0.8254 1.4251 4.3668 0.0000
N 7 9.1038 0.8250 2.8673 2.9761 1.4271 3.6076
N 8 8.3249 1.4321 2.9821 2.8601 2.1821 3.7891
C 9 11.2308 2.1755 4.9375 5.3912 1.4235 5.3992
C 10 12.5212 5.1723 2.1859 2.8544 5.0344 1.4294
N 11 10.4156 1.4271 4.5912 4.9417 0.8250 5.1516
N 12 11.7820 4.3788 1.4293 2.1772 4.2947 0.8228
C 13 8.9230 3.3000 1.4333 0.8305 3.7745 2.1875
C 14 8.2181 2.1848 2.4812 2.1856 2.8550 3.3066
C 15 8.9076 2.4750 1.6579 1.4321 2.9691 2.4833
O 16 0.8250 9.1119 10.4336 9.7949 9.9001 11.2004
O 17 0.8250 9.5919 10.3402 9.6264 10.4079 11.0515
C 18 10.6864 1.4251 3.2958 3.7680 0.8218 3.7803
C 19 11.1922 5.0235 1.4275 1.6457 5.1516 0.8250
O 20 8.7797 0.8254 4.2947 4.3682 1.4293 5.0275
O 21 10.3527 2.8694 0.8251 1.4271 2.9761 1.4254
N 22 3.9682 5.4071 6.5455 5.9472 6.2245 7.3295
C 23 5.3779 4.1273 5.1529 4.5940 4.9501 5.9495
C 24 4.6318 4.9485 5.7736 5.1519 5.7713 6.5463
C 25 8.2515 3.7818 2.1835 1.4333 4.3605 2.8583
O 26 11.7409 2.4683 4.5786 5.1305 1.6455 4.9375
O 27 12.6114 5.7951 2.4825 2.9764 5.7314 1.6571
O 28 0.8250 8.5329 9.5306 8.8557 9.3424 10.2742
O 29 0.8288 10.1470 11.1437 10.4538 10.9515 11.8761
C 30 7.7117 1.6574 3.7895 3.6000 2.4802 4.6033
C 31 5.5409 3.7818 5.4135 4.9527 4.5935 6.2323
C 32 6.0592 3.7809 4.3636 3.7792 4.5903 5.1498
O 33 13.2148 5.4385 2.8627 3.5938 5.1781 2.1832
O 34 11.5828 2.8505 5.7626 6.2106 2.1772 6.2173
C 35 6.9233 2.4807 4.1314 3.7841 3.3035 4.9568
O 36 9.6475 2.1821 1.4352 1.6500 2.4667 2.1896
C 37 8.3907 4.5944 2.4729 1.6538 5.1465 2.9715
C 38 6.7991 2.9734 3.7833 3.3025 3.7760 4.5961
C 39 6.3401 2.9790 4.9547 4.5955 3.7844 5.7801
C 40 11.4920 2.1854 3.7704 4.3487 1.4334 4.1167
C 41 10.5077 1.6529 2.4708 2.9620 1.4295 2.9741
C 42 11.4119 2.2372 3.1774 3.7937 1.6375 3.4928
C 43 11.9635 5.7237 2.1815 2.4696 5.7783 1.4290
C 44 10.5647 5.1556 1.6500 1.4290 5.4075 1.4306
C 45 11.5653 5.8434 2.2415 2.3158 5.9815 1.6388
C 46 3.2098 6.2239 7.1865 6.5439 7.0427 7.9496
C 47 4.6648 5.4045 5.7083 5.0131 6.2201 6.4351
C 48 13.2058 4.9731 2.9751 3.7750 4.6139 2.4720
C 49 12.4065 3.5901 6.2152 6.7339 2.8541 6.5876
C 50 9.1790 4.9500 2.1793 1.4321 5.4031 2.4708
C 51 7.8003 5.1545 3.2999 2.4807 5.7713 3.7791
C 52 3.2512 6.5951 7.1375 6.4385 7.4179 7.8617
C 53 4.0393 6.2217 6.4332 5.7083 7.0388 7.1333
C 54 9.4134 5.7750 2.8529 2.1848 6.2216 2.9677
C 55 8.0780 5.9593 3.7841 2.9851 6.5518 4.1252
C 56 8.8983 6.2376 3.5975 2.8673 6.7547 3.7782
N 7 N 8 C 9 C 10 N 11 N 12
------------------------------------------------------------------
N 7 0.0000
N 8 0.8233 0.0000
C 9 2.8505 3.5909 0.0000
C 10 4.6165 4.9673 5.7798 0.0000
N 11 2.1812 2.8592 0.8208 5.7294 0.0000
N 12 3.7978 4.1377 5.1476 0.8296 5.0235 0.0000
C 13 2.4750 2.1821 5.1380 3.6027 4.5882 2.8626
C 14 1.4280 0.8250 4.2784 4.6061 3.5952 3.7900
C 15 1.6500 1.4280 4.3528 3.7941 3.7761 2.9848
O 16 8.9684 8.2181 10.9378 12.6156 10.1315 11.8527
O 17 9.3106 8.5107 11.5754 12.4808 10.7556 11.7689
C 18 1.6476 2.4708 1.6418 4.3040 1.4254 3.6038
C 19 4.2947 4.3698 6.2173 1.6472 5.9473 1.4271
O 20 1.4275 1.6542 2.4720 5.9698 1.6512 5.1663
O 21 2.2001 2.4920 4.1125 2.4754 3.7803 1.6457
N 22 5.1418 4.3572 7.4225 8.7313 6.6018 7.9550
C 23 3.7753 2.9710 6.2286 7.3374 5.4153 6.5512
C 24 4.5848 3.7739 7.0451 7.9570 6.2302 7.1921
C 25 2.9741 2.4750 5.7628 4.2876 5.1489 3.5964
O 26 2.9681 3.7741 0.8218 5.1567 1.4251 4.5877
O 27 5.1751 5.4275 6.5527 0.8250 6.4569 1.4367
O 28 8.2986 7.5145 10.4751 11.6992 9.6573 10.9581
O 29 9.9315 9.1510 12.0528 13.3038 11.2385 12.5725
C 30 1.4292 0.8269 3.7832 5.7942 2.9826 4.9646
C 31 3.5900 2.8542 5.7759 7.5708 4.9552 6.7596
C 32 3.2932 2.4699 5.9443 6.5495 5.1537 5.7748
O 33 4.9808 5.4340 5.7314 0.8243 5.7985 1.4335
O 34 3.5888 4.2826 0.8250 6.5514 1.4235 5.9433
C 35 2.1811 1.4292 4.5955 6.2428 3.7882 5.4205
O 36 1.4321 1.6538 3.7630 3.3136 3.2917 2.4840
C 37 3.7803 3.3000 6.5349 4.3600 5.9452 3.7764
C 38 2.4678 1.6445 5.1447 5.9565 4.3645 5.1569
C 39 2.8542 2.1811 4.9547 7.0616 4.1340 6.2378
C 40 2.4776 3.3009 1.4259 4.3733 1.6529 3.7787
C 41 1.4334 2.1828 2.4668 3.6118 2.1820 2.8652
C 42 2.3104 3.1123 2.0205 3.7600 2.0950 3.1510
C 43 5.0285 5.1574 6.7460 1.4256 6.5500 1.6501
C 44 4.3707 4.2890 6.5876 2.4720 6.2256 2.1817
C 45 5.1027 5.1325 7.0381 2.0134 6.7769 2.0909
C 46 5.9369 5.1418 8.2458 9.3664 7.4251 8.6088
C 47 4.9377 4.1144 7.5519 7.8629 6.7497 7.1375
C 48 4.6193 5.1721 5.0275 1.4306 5.1693 1.6492
C 49 4.2812 5.0147 1.4306 6.7550 2.1786 6.2214
C 50 4.1250 3.7803 6.7371 3.7724 6.2226 3.2937
C 51 4.3656 3.7810 7.1816 5.1470 6.5467 4.5905
C 52 6.2163 5.3994 8.6855 9.2901 7.8687 8.5667
C 53 5.7610 4.9377 8.3624 8.5626 7.5569 7.8596
C 54 4.9500 4.5931 7.5448 4.1108 7.0425 3.7705
C 55 5.1602 4.6020 7.9520 5.4031 7.3384 4.9480
C 56 5.4179 4.9583 8.1183 4.9381 7.5645 4.5876
C 13 C 14 C 15 O 16 O 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.4280 0.0000
C 15 0.8250 0.8233 0.0000
O 16 9.0142 8.1934 8.9230 0.0000
O 17 8.9076 8.3249 8.9684 1.6500 0.0000
C 18 3.5864 2.9677 2.8493 10.5077 10.9247 0.0000
C 19 2.4762 3.7829 2.9790 11.3562 11.0873 4.5918
O 20 3.7828 2.4792 2.9762 8.5198 9.1072 2.1802
O 21 1.6605 2.1989 1.4458 10.3667 10.4044 2.4708
N 22 5.1438 4.2792 5.0091 3.9159 4.1857 6.7428
C 23 3.7753 2.8542 3.5905 5.3401 5.5398 5.4039
C 24 4.3588 3.5900 4.2792 4.6606 4.7483 6.2190
C 25 0.8233 1.6500 1.4280 8.3907 8.1934 4.2772
O 26 5.0021 4.3551 4.2727 11.4909 12.0424 1.4235
O 27 3.7902 4.9637 4.1404 12.7586 12.5170 5.0346
O 28 8.0999 7.3961 8.0829 1.1667 1.1667 9.8905
O 29 9.7110 9.0342 9.7152 1.3134 1.0050 11.5152
C 30 2.8580 1.4301 2.1829 7.5513 7.9548 2.9756
C 31 4.1222 2.9722 3.7767 5.3785 5.8169 5.1469
C 32 2.9670 2.1769 2.8500 6.0818 6.1482 4.9407
O 33 4.2960 5.1701 4.3832 13.2794 13.2015 4.3937
O 34 5.9361 5.0113 5.1404 11.2385 11.9742 2.4668
C 35 2.9733 1.6502 2.4735 6.7945 7.1456 3.7791
O 36 1.4321 1.4333 0.8305 9.6264 9.7386 2.1703
C 37 1.4280 2.4750 2.1821 8.6071 8.2515 5.0080
C 38 2.4720 1.4250 2.1777 6.7687 6.9283 4.1153
C 39 3.7778 2.4735 3.2968 6.1440 6.6336 4.3638
C 40 4.2763 3.7768 3.5883 11.2965 11.7424 0.8301
C 41 2.8493 2.4708 2.1762 10.3915 10.6864 0.8250
C 42 3.7937 3.4675 3.1643 11.2609 11.6197 0.8299
C 43 3.3000 4.5956 3.7852 12.1457 11.8361 5.1556
C 44 2.1837 3.5968 2.8610 10.7696 10.4212 4.9458
C 45 3.1248 4.4986 3.7185 11.7803 11.4061 5.4171
C 46 5.7642 5.0084 5.7042 3.2512 3.3757 7.5490
C 47 4.2750 3.7699 4.3531 4.8363 4.6359 6.5852
C 48 4.3715 5.0327 4.3002 13.2186 13.2446 3.8037
C 49 6.5351 5.7091 5.7636 12.0578 12.7990 2.9691
C 50 1.6500 2.9741 2.4750 9.4134 9.0142 5.1413
C 51 2.1829 2.9751 2.8580 8.0749 7.6057 5.7073
C 52 5.7042 5.1418 5.7630 3.4928 3.2098 7.8565
C 53 5.0042 4.5809 5.1377 4.3157 3.9201 7.4085
C 54 2.4750 3.7803 3.3000 9.7125 9.1790 5.9381
C 55 2.8652 3.7892 3.6038 8.4255 7.8027 6.4417
C 56 2.9822 4.1333 3.7884 9.2517 8.6097 6.5450
C 19 O 20 O 21 N 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
O 20 5.7222 0.0000
O 21 2.1794 3.6101 0.0000
N 22 7.5521 4.9506 6.4515 0.0000
C 23 6.2230 3.7869 5.0301 1.4250 0.0000
C 24 6.7452 4.5955 5.7250 0.8233 0.8212 0.0000
C 25 2.9705 4.1292 2.4838 4.5878 3.2968 3.7767
O 26 5.7625 2.9711 3.7639 7.8626 6.5955 7.4167
O 27 1.4335 6.5689 2.9788 8.9235 7.5654 8.1260
O 28 10.3792 8.0146 9.5280 3.1578 4.5603 3.8082
O 29 11.9510 9.6047 11.1592 4.7938 6.1996 5.4450
C 30 5.1572 1.4379 3.3190 3.7699 2.4699 3.2911
C 31 6.5984 3.3040 5.1660 1.6466 0.8292 1.4280
C 32 5.4019 3.6009 4.2958 2.1819 0.8269 1.4292
O 33 2.4715 6.2575 2.9777 9.3763 7.9665 8.6195
O 34 7.0371 2.9712 4.9375 7.8718 6.7566 7.5614
C 35 5.4115 2.1915 3.7977 2.9658 1.6466 2.4678
O 36 2.8626 2.8596 0.8383 5.7125 4.2875 5.0166
C 37 2.8500 4.9542 2.9796 4.9455 3.7778 4.1222
C 38 4.9482 2.8601 3.6084 2.8542 1.4292 2.1811
C 39 6.2284 2.4828 4.6087 2.4678 1.4280 2.1770
C 40 4.9417 2.8626 2.9620 7.5581 6.2289 7.0452
C 41 3.7787 2.4783 1.6458 6.5400 5.1479 5.9414
C 42 4.3178 3.0086 2.3838 7.4519 6.0816 6.8862
C 43 0.8239 6.4519 2.8544 8.3612 7.0412 7.5509
C 44 0.8248 5.7798 2.4751 7.0378 5.7672 6.2191
C 45 0.8299 6.5295 3.0084 8.0534 6.7759 7.2351
C 46 8.1127 5.7739 7.1500 0.8233 2.1761 1.4250
C 47 6.5340 5.1510 5.7782 1.4301 1.4222 0.8250
C 48 2.9712 5.7985 2.8543 9.3028 7.8796 8.5793
C 49 7.4126 3.7778 5.3953 8.6934 7.5646 8.3726
C 50 2.1746 5.4127 2.8592 5.7688 4.5890 4.9455
C 51 3.5891 5.4154 3.7882 4.5884 3.5926 3.7774
C 52 7.9414 6.2276 7.1960 1.4280 2.4678 1.6466
C 53 7.1745 5.9466 6.5489 1.6500 2.1742 1.4259
C 54 2.4636 6.2316 3.5952 6.2234 5.1482 5.4064
C 55 3.7739 6.2422 4.3767 5.1543 4.2911 4.3698
C 56 3.2911 6.6125 4.2943 5.9523 5.0230 5.1572
C 25 O 26 O 27 O 28 O 29 C 30
------------------------------------------------------------------
C 25 0.0000
O 26 5.7006 0.0000
O 27 4.3684 5.9533 0.0000
O 28 7.4332 10.9671 11.7960 0.0000
O 29 9.0250 12.5675 13.3751 1.6394 0.0000
C 30 2.9751 4.1257 6.2475 6.9150 8.5404 0.0000
C 31 3.7806 6.2256 7.8793 4.7513 6.3697 2.1761
C 32 2.4699 6.2194 6.7542 5.2350 6.8698 2.1774
O 33 5.0217 5.0346 1.4235 12.3908 14.0060 6.2554
O 34 6.5376 1.4254 7.3358 10.8510 12.3964 4.3693
C 35 2.8580 4.9490 6.6139 6.1200 7.7512 0.8233
O 36 2.1856 3.5766 3.7966 8.8246 10.4617 2.4807
C 37 0.8250 6.4268 4.2834 7.5874 9.1329 3.7810
C 38 2.1833 5.3993 6.2368 5.9785 7.6176 1.4222
C 39 3.5951 5.4108 7.4372 5.5583 7.1683 1.4250
C 40 5.0086 0.8208 5.1596 10.7002 12.3208 3.7882
C 41 3.5875 2.1744 4.3019 9.6971 11.3338 2.8625
C 42 4.5588 1.4477 4.5390 10.6083 12.2400 3.7100
C 43 3.7742 6.2214 0.8280 11.1543 12.7136 5.9551
C 44 2.4704 6.2147 2.1846 9.7599 11.3070 5.0206
C 45 3.4801 6.5655 1.4413 10.7636 12.3014 5.9009
C 46 5.1438 8.6825 9.5098 2.3881 4.0271 4.5809
C 47 3.5868 7.8557 7.9487 3.8474 5.4410 3.7687
C 48 5.1541 4.2968 2.1837 12.3810 14.0106 5.9726
C 49 7.1811 1.6501 7.5632 11.6757 13.2195 5.1563
C 50 1.4280 6.5295 3.5909 8.3811 9.9107 4.3656
C 51 1.4301 7.1307 5.0144 7.0137 8.5162 4.1250
C 52 5.0091 9.0633 9.3622 2.4436 4.0160 4.9377
C 53 4.2750 8.6762 8.6017 3.2456 4.7793 4.5798
C 54 2.1821 7.3132 3.7684 8.6372 10.1105 5.1522
C 55 2.1913 7.8620 5.1449 7.3213 8.7507 4.9583
C 56 2.4833 7.9451 4.5812 8.1452 9.5638 5.4184
C 31 C 32 O 33 O 34 C 35 O 36
------------------------------------------------------------------
C 31 0.0000
C 32 1.4337 0.0000
O 33 8.1413 7.1987 0.0000
O 34 6.2328 6.5466 6.4569 0.0000
C 35 1.4250 1.4259 6.7739 5.1564 0.0000
O 36 4.3669 3.5945 3.7984 4.5765 2.9790 0.0000
C 37 4.3663 2.9703 5.1481 7.3209 3.5962 2.8601
C 38 1.6502 0.8254 6.5609 5.7700 0.8208 2.8583
C 39 0.8212 1.6500 7.5814 5.4176 0.8233 3.7831
C 40 5.9512 5.7707 4.3056 2.1781 4.5983 2.8442
C 41 5.0156 4.5856 3.8060 3.2918 3.5973 1.4171
C 42 5.8856 5.5556 3.7338 2.7970 4.4888 2.3735
C 43 7.4222 6.2186 2.1779 7.5535 6.2300 3.6019
C 44 6.2250 4.9403 3.2963 7.4126 5.1513 2.9792
C 45 7.2148 5.9491 2.7876 7.8559 6.0961 3.6727
C 46 2.4699 2.8542 10.0382 8.6924 3.7699 6.4380
C 47 2.1807 1.6445 8.5709 8.1199 2.9644 5.1458
C 48 7.9700 7.1501 0.8333 5.7222 6.5667 3.6074
C 49 7.0529 7.3307 6.5605 0.8248 5.9535 5.1352
C 50 5.1512 3.7747 4.5856 7.5464 4.2860 2.9761
C 51 4.2875 2.8538 5.9455 7.9473 3.7803 3.6000
C 52 2.9703 2.9699 10.0001 9.1850 4.1144 6.5423
C 53 2.8538 2.4678 9.2904 8.9177 3.7687 5.9408
C 54 5.7748 4.3603 4.9351 8.3574 5.0175 3.7818
C 55 5.0271 3.6005 6.2223 8.7289 4.6013 4.2973
C 56 5.7248 4.2911 5.7624 8.9182 5.1602 4.3748
C 37 C 38 C 39 C 40 C 41 C 42
------------------------------------------------------------------
C 37 0.0000
C 38 2.8596 0.0000
C 39 4.2860 1.4264 0.0000
C 40 5.7043 4.9453 5.1581 0.0000
C 41 4.2772 3.7737 4.2875 1.4271 0.0000
C 42 5.2157 4.7365 5.1218 0.6295 1.0025 0.0000
C 43 3.5846 5.7720 7.0482 5.4064 4.3680 4.7769
C 44 2.1744 4.5904 5.9464 5.4006 4.1208 4.7943
C 45 3.1765 5.5720 6.9026 5.7452 4.6063 5.1182
C 46 5.4026 3.5905 3.2911 8.3674 7.3220 8.2468
C 47 3.7727 2.4699 2.8502 7.4152 6.2151 7.1928
C 48 5.4061 6.4535 7.3505 3.6085 3.3202 3.0767
C 49 7.9434 6.5431 6.2362 2.4709 3.7736 3.0963
C 50 0.8233 3.5959 5.0162 5.7613 4.3551 5.2187
C 51 0.8269 2.9772 4.3642 6.4346 5.0106 5.9717
C 52 5.1438 3.7753 3.7719 8.6843 7.5490 8.5078
C 53 4.3547 3.2932 3.5867 8.2385 7.0334 8.0135
C 54 1.4280 4.2875 5.7139 6.5335 5.1413 5.9748
C 55 1.4372 3.7917 5.1590 7.1415 5.7144 6.6495
C 56 1.6583 4.3760 5.7821 7.1859 5.7720 6.6505
C 43 C 44 C 45 C 46 C 47 C 48
------------------------------------------------------------------
C 43 0.0000
C 44 1.4251 0.0000
C 45 0.6176 1.0160 0.0000
C 46 8.9080 7.5467 8.5612 0.0000
C 47 7.3151 5.9335 6.9441 1.6502 0.0000
C 48 2.8562 3.7778 3.4383 10.0043 8.6107 0.0000
C 49 7.8620 7.8571 8.2145 9.5145 8.9178 5.7798
C 50 2.8459 1.4208 2.3920 6.2197 4.5839 4.9428
C 51 4.2751 2.8500 3.8086 4.9419 3.2916 6.2262
C 52 8.7125 7.3164 8.3201 0.8250 1.4292 10.0348
C 53 7.9344 6.5291 7.5270 1.4301 0.8233 9.3642
C 54 2.9572 1.6388 2.3963 6.5921 4.9419 5.3976
C 55 4.3515 2.9670 3.8122 5.4082 3.7797 6.5971
C 56 3.7633 2.4662 3.1852 6.2284 4.5936 6.2203
C 49 C 50 C 51 C 52 C 53 C 54
------------------------------------------------------------------
C 49 0.0000
C 50 8.1096 0.0000
C 51 8.6038 1.4292 0.0000
C 52 10.0003 5.9392 4.5839 0.0000
C 53 9.7199 5.1397 3.7687 0.8269 0.0000
C 54 8.9071 0.8250 1.6502 6.2197 5.3987 0.0000
C 55 9.3670 1.6544 0.8333 4.9460 4.1191 1.4292
C 56 9.5074 1.4352 1.4372 5.7730 4.9460 0.8275
C 55 C 56
----------------------
C 55 0.0000
C 56 0.8269 0.0000
ATOMIC CHARGES
S 1 0.2665570440
C 2 0.2763552313
C 3 0.2613655602
N 4 -0.2027442649
C 5 0.1773284595
C 6 0.1759696143
N 7 -0.1257172132
N 8 -0.1772512385
C 9 0.4216343956
C 10 0.4216338279
N 11 -0.1610378763
N 12 -0.1610869055
C 13 0.1313809152
C 14 0.1288219696
C 15 0.1896921341
O 16 -0.1133202573
O 17 -0.1133202573
C 18 0.0271241122
C 19 0.0270763170
O 20 -0.2700883183
O 21 -0.2714854137
N 22 -0.2438378554
C 23 0.0176318314
C 24 0.0813057446
C 25 0.0506474751
O 26 -0.2245498741
O 27 -0.2245498767
O 28 -0.0199582647
O 29 -0.0199582647
C 30 0.1202469456
C 31 0.0012176823
C 32 0.0012176823
O 33 -0.4294279739
O 34 -0.4294279723
C 35 -0.0044672925
O 36 -0.2197274400
C 37 -0.0203766072
C 38 -0.0028149139
C 39 -0.0028149139
C 40 0.0022095409
C 41 0.0022095409
C 42 0.0022095409
C 43 0.0022089027
C 44 0.0022089027
C 45 0.0022089027
C 46 0.0988264765
C 47 0.0191470039
C 48 0.2573964822
C 49 0.2573964822
C 50 -0.0042099893
C 51 -0.0042099893
C 52 0.0206797353
C 53 0.0031381936
C 54 -0.0003218280
C 55 -0.0003218280
C 56 -0.0000200181
BOND ANGLES
15 13 4 C3 C3 Nam 119.782
11 5 2 Nam C3 C2 119.998
12 6 3 Nam C3 C2 120.257
6 3 4 C3 C2 Nam 120.113
2 5 11 C2 C3 Nam 119.998
3 6 12 C2 C3 Nam 120.257
4 13 15 Nam C3 C3 119.782
13 15 14 C3 C3 C3 120.069
13 15 36 C3 C3 O3 119.782
36 15 14 O3 C3 C3 120.150
15 14 8 C3 C3 N3 120.069
23 32 38 Car Car Car 119.756
32 38 35 Car Car Car 120.028
14 15 36 C3 C3 O3 120.150
52 46 22 Car Car Nar 120.069
46 22 24 Car Nar Car 119.863
54 56 55 Car Car Car 119.511
56 55 51 Car Car Car 119.923
38 32 23 Car Car Car 119.756
32 23 31 Car Car Car 119.923
55 56 54 Car Car Car 119.511
56 54 50 Car Car Car 120.566
22 46 52 Nar Car Car 120.069
46 52 53 Car Car Car 119.923
TORSION ANGLES
6 3 4 13 179.974
21 3 4 13 0.026
15 13 4 3 0.026
25 13 4 3 179.974
11 5 2 7 179.974
11 5 2 20 0.026
18 5 2 7 0.026
18 5 2 20 179.974
12 6 3 4 179.974
12 6 3 21 0.026
19 6 3 4 0.026
19 6 3 21 179.974
8 7 2 5 179.974
8 7 2 20 0.026
14 8 7 2 179.974
30 8 7 2 0.026
26 9 11 5 0.026
34 9 11 5 179.974
27 10 12 6 0.026
33 10 12 6 179.974
2 5 11 9 179.974
18 5 11 9 0.026
3 6 12 10 179.974
19 6 12 10 0.026
4 13 15 14 179.974
4 13 15 36 0.026
25 13 15 14 0.026
25 13 15 36 179.974
15 14 8 7 0.026
15 14 8 30 179.974
13 15 14 8 179.974
36 15 14 8 0.026
40 18 5 2 179.974
40 18 5 11 0.026
41 18 5 2 0.026
41 18 5 11 179.974
42 18 5 2 179.974
42 18 5 11 0.026
43 19 6 3 179.974
43 19 6 12 0.026
44 19 6 3 0.026
44 19 6 12 179.974
45 19 6 3 179.974
45 19 6 12 0.026
46 22 24 23 179.974
46 22 24 47 0.026
24 23 31 39 179.974
32 23 31 39 0.026
22 24 23 31 0.026
22 24 23 32 179.974
47 24 23 31 179.974
47 24 23 32 0.026
37 25 13 4 0.026
37 25 13 15 179.974
35 30 8 7 179.974
35 30 8 14 0.026
23 31 39 35 0.026
23 32 38 35 0.026
48 33 10 12 0.026
48 33 10 27 179.974
49 34 9 11 179.974
49 34 9 26 0.026
38 35 30 8 0.026
39 35 30 8 179.974
50 37 25 13 0.026
51 37 25 13 179.974
32 38 35 30 179.974
32 38 35 39 0.026
31 39 35 30 179.974
31 39 35 38 0.026
52 46 22 24 0.026
53 47 24 22 0.026
53 47 24 23 179.974
54 50 37 25 179.974
54 50 37 51 0.026
55 51 37 25 179.974
55 51 37 50 0.026
46 52 53 47 0.026
52 53 47 24 0.026
56 54 50 37 0.026
56 55 51 37 0.026
54 56 55 51 0.026
38 32 23 31 0.026
38 32 23 24 179.974
55 56 54 50 0.026
22 46 52 53 0.026
CHIRAL ATOMS
S 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: clockwise
N 8 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 15 is chiral: counterclockwise
C 18 is chiral: counterclockwise
C 19 is chiral: counterclockwise
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