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Telithromycin |
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ID: API-9515 CAS:191114-48-4 Supplier:APIchem SMILES:O1[C@]2([C@H](N(C1=O)CCCCn1cc(nc1)c1cccnc1)[C@H](C(=O)[C@@H](C[C@@](OC)([C@@H](O[C@@H]1O[C@@H](C[C@H](N(C)C)[C@H]1O)C)[C@H](C(=O)[C@H](C(=O)O[C@@H]2CC)C)C)C)C)C)C ChemMol.com FORMULA: C43H65N5O10
MASS: 812.0037
EXACT MASS: 811.4731433
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 2.1710 0.0000
O 3 5.5764 4.5826 0.0000
O 4 3.0421 2.5116 2.5396 0.0000
O 5 6.1499 4.5826 1.7321 3.3990 0.0000
O 6 3.4375 4.5826 4.5826 2.9064 6.0000 0.0000
O 7 1.7763 3.9410 6.9324 4.4304 7.7421 3.5566
O 8 7.5488 6.5574 2.0000 4.5070 2.6458 6.0828
O 9 2.6955 1.7321 3.0000 0.8087 3.4641 3.4641
O 10 3.7997 1.7320 5.1962 3.7962 4.5826 6.2450
N 11 1.6095 3.3393 5.2799 2.8829 6.2793 1.9414
N 12 8.9248 7.5498 3.4641 5.9455 3.0000 7.9373
N 13 5.6654 7.6767 8.7229 6.8590 10.1212 4.1436
N 14 7.2778 9.2942 10.1143 8.3937 11.5854 5.5858
N 15 9.6003 11.3756 11.0176 9.9039 12.6739 7.0122
C 16 1.6117 2.6458 4.3589 1.9023 5.2915 2.0000
C 17 0.9941 1.7321 4.5826 2.0505 5.1962 3.0000
C 18 2.5576 3.0000 3.4641 1.2452 4.5826 1.7321
C 19 1.8227 1.0001 4.0000 1.6499 4.3589 3.6055
C 20 3.9773 3.4641 1.7320 1.0000 3.0000 3.0000
C 21 4.2537 4.5826 2.9999 2.2127 4.5826 1.7321
C 22 3.3392 4.0000 3.6055 1.9911 5.0000 1.0001
C 23 4.5198 4.3589 2.0000 1.8477 3.6055 2.6458
C 24 4.5992 3.6056 1.0000 1.5867 2.0000 4.0000
C 25 1.1742 1.0001 5.0000 2.6058 5.2915 4.0000
C 26 0.9941 3.1209 5.9446 3.4333 6.7445 2.9309
C 27 2.5787 4.3138 5.6377 3.4709 6.8357 1.4609
C 28 3.5334 3.6056 2.6457 1.2175 4.0000 2.0000
C 29 2.8213 1.2856 3.2972 1.4671 3.4124 4.1136
C 30 4.4208 3.0000 1.7321 1.7617 1.7320 4.5826
C 31 3.0729 3.0043 2.7296 0.6839 3.8619 2.2552
C 32 6.2794 5.0000 1.0001 3.3117 1.0000 5.5678
C 33 5.0699 5.5678 3.6055 3.2110 5.2915 2.0000
C 34 3.0519 5.0312 6.6355 4.4509 7.8286 2.2993
C 35 7.2370 6.0000 1.7321 4.2307 1.7320 6.2450
C 36 7.9818 6.5574 2.6458 5.0415 2.0000 7.2111
C 37 3.5497 2.0000 2.6458 1.4737 2.6457 4.3590
C 38 3.7404 1.7320 3.4641 2.3995 3.0000 5.1962
C 39 7.8803 6.2450 3.0000 5.0992 1.7320 7.5499
C 40 3.4627 2.2771 2.3138 0.9241 2.7041 3.8305
C 41 3.1697 1.0000 4.3589 2.7975 4.0000 5.2915
C 42 5.2800 3.6055 2.0000 2.7606 1.0000 5.5678
C 43 7.0111 5.2915 2.6458 4.3670 1.0000 7.0000
C 44 4.0464 5.9808 7.1370 5.1523 8.4607 2.5791
C 45 4.7249 2.6457 3.6056 3.2055 2.6457 6.0828
C 46 2.0507 2.0350 3.5394 1.0000 4.3043 2.6337
C 47 7.1096 5.1961 3.4641 4.7598 1.7320 7.5498
C 48 4.6944 6.7434 8.1352 6.1082 9.4415 3.5783
C 49 9.6947 8.1853 4.3589 6.7724 3.6055 8.8882
C 50 9.1794 8.0000 3.6056 6.1451 3.6055 7.8103
C 51 6.1322 8.0156 8.5137 6.8881 10.0124 4.0265
C 52 6.4491 8.5211 9.7219 7.8272 11.1101 5.1413
C 53 7.1065 9.0119 9.4172 7.8686 10.9495 4.9885
C 54 7.8790 9.6929 9.6738 8.3461 11.2744 5.4397
C 55 7.8195 9.4855 9.0317 7.9193 10.6789 5.0419
C 56 8.8085 10.6615 10.6531 9.3458 12.2641 6.4394
C 57 8.7018 10.2817 9.4589 8.5708 11.1472 5.7556
C 58 9.5515 11.1994 10.4584 9.5470 12.1472 6.7083
H 59 2.3143 3.4792 4.4335 2.2431 5.5989 1.1582
H 60 2.4721 2.4825 3.1995 0.7349 4.1339 2.3521
H 61 2.3101 0.6592 3.9399 1.8755 4.0506 4.1713
H 62 4.2014 4.8213 3.6200 2.6115 5.1928 1.2347
H 63 4.9535 4.5430 1.4331 2.0723 3.1102 3.2657
H 64 5.0581 4.9780 2.1942 2.4673 3.8981 2.8114
H 65 5.0463 3.8242 0.8743 2.1126 1.3800 4.6201
H 66 0.7680 1.5679 5.5456 3.0853 5.9015 4.0477
H 67 1.6203 0.8743 5.3371 3.0656 5.4428 4.6201
H 68 1.7136 0.5573 4.4738 2.1976 4.6841 4.0477
H 69 2.6646 4.1284 5.0441 2.9703 6.2916 0.9196
H 70 3.1929 4.8539 5.7337 3.7569 7.0457 1.2426
H 71 3.4720 3.1879 2.2883 0.6869 3.4769 2.5559
H 72 4.1442 4.0601 2.2145 1.5634 3.7289 2.3716
H 73 3.6991 4.0751 3.0874 1.8059 4.5475 1.4956
H 74 2.7547 0.8104 3.8522 2.0646 3.7726 4.5609
H 75 3.4025 1.6070 3.1530 1.8448 2.9756 4.6445
H 76 4.9853 3.6200 1.2347 2.1646 1.2346 4.8213
H 77 3.4166 3.5957 2.8324 1.2842 4.1753 1.8265
H 78 2.5483 2.8612 3.3488 1.0687 4.4256 1.9139
H 79 2.8251 2.4273 2.7655 0.2350 3.6284 2.7575
H 80 6.4369 5.3371 0.8743 3.4071 1.6200 5.3763
H 81 5.4231 5.6973 3.1879 3.2401 4.9081 2.5559
H 82 5.6059 6.1810 4.0601 3.8304 5.7745 2.3716
H 83 4.7715 5.5056 4.0750 3.3003 5.7167 1.4956
H 84 3.2859 5.3676 7.2323 4.9969 8.3883 2.9171
H 85 2.5145 4.5732 6.5949 4.2775 7.6763 2.5359
H 86 6.8082 5.7153 1.2347 3.7739 1.8397 5.6519
H 87 8.4700 6.9530 3.2380 5.5751 2.3716 7.8144
H 88 3.9821 1.8396 4.0130 2.9975 3.3533 5.7415
H 89 8.0913 6.3410 3.4978 5.4266 2.0296 7.9887
H 90 8.4951 6.8638 3.4978 5.6893 2.3452 8.0747
H 91 3.9148 2.4179 2.2618 1.5392 2.2485 4.4433
H 92 3.9362 2.8947 1.7139 1.0263 2.3728 3.7793
H 93 3.0698 2.3005 2.5221 0.3279 3.2152 3.2204
H 94 5.0201 3.1879 2.5558 2.8075 1.5679 5.6973
H 95 5.8352 4.0601 2.3716 3.3803 0.8743 6.1810
H 96 5.5968 4.0751 1.4956 2.8513 0.5572 5.5056
H 97 6.4911 4.7100 2.6009 3.9721 0.8743 6.7115
H 98 3.9298 5.7292 6.5737 4.6841 7.9409 1.9956
H 99 4.6150 6.4886 7.3081 5.4767 8.7108 2.7280
H 100 4.6686 2.5121 4.2047 3.5614 3.2566 6.3723
H 101 5.3382 3.2380 3.8243 3.7525 2.6009 6.6487
H 102 4.8604 2.9083 3.0148 2.9387 2.0402 5.8449
H 103 2.2347 2.6350 3.5843 1.1766 4.5741 2.0175
H 104 1.4419 1.9498 4.1593 1.6200 4.8842 2.6466
H 105 2.0459 1.4519 3.6022 1.1766 4.1111 3.2514
H 106 6.4992 4.5761 3.1995 4.2271 1.5200 7.0617
H 107 7.2397 5.2330 4.0131 5.0877 2.2901 7.9351
H 108 7.7215 5.8162 3.8121 5.3116 2.1114 8.0562
H 109 4.9902 7.0961 8.7086 6.6219 9.9800 4.1723
H 110 4.2031 6.3005 8.0165 5.8665 9.2412 3.5450
H 111 8.1629 7.1725 2.6200 5.1220 3.1408 6.6018
H 112 9.3281 7.7374 4.1517 6.4677 3.1879 8.7272
H 113 10.1921 8.6142 4.9341 7.3070 4.0601 9.4829
H 114 10.0861 8.6546 4.6403 7.1183 4.0751 9.0888
H 115 9.7717 8.5426 4.2048 6.7430 4.0751 8.4292
H 116 9.3874 8.3273 3.8242 6.3454 4.0601 7.7952
H 117 8.5912 7.4695 3.0148 5.5522 3.1879 7.1917
H 118 5.9284 7.7167 7.9674 6.4396 9.4960 3.5460
H 119 6.4837 8.6022 10.0781 8.0843 11.4131 5.4993
H 120 7.2906 8.9094 8.4176 7.3058 10.0609 4.4366
H 121 8.9327 10.8516 11.0706 9.6578 12.6546 6.7584
H 122 8.7617 10.2408 9.1461 8.4131 10.8526 5.6716
H 123 10.0943 11.6966 10.7657 9.9715 12.4706 7.1697
O 7 O 8 O 9 O 10 N 11 N 12
------------------------------------------------------------------
O 7 0.0000
O 8 8.8216 0.0000
O 9 4.2910 5.0000 0.0000
O 10 5.5148 7.0000 3.0000 0.0000
N 11 1.7763 7.1095 2.9791 5.0699 0.0000
N 12 10.3723 2.0000 6.2450 7.5498 8.7425 0.0000
N 13 4.2730 10.1112 7.2019 9.3957 4.3589 12.0275
N 14 5.8313 11.3637 8.7776 11.0137 5.9717 13.3220
N 15 8.4428 11.7988 10.4714 13.1013 8.0837 13.7972
C 16 2.5787 6.2450 2.0000 4.3589 0.9940 7.8102
C 17 2.5787 6.5574 1.7320 3.4641 1.6117 7.9373
C 18 3.5399 5.2915 1.7320 4.5826 1.8227 6.9282
C 19 3.5399 6.0000 1.0000 2.6458 2.5575 7.2111
C 20 5.2244 3.6055 1.7320 4.5826 3.5496 5.1962
C 21 4.9409 4.3589 2.9999 6.0000 3.1696 6.2450
C 22 3.9409 5.1961 2.6457 5.5677 2.1708 7.0000
C 23 5.5040 3.4641 2.6457 5.5677 3.7403 5.2915
C 24 6.0146 3.0000 2.0000 4.3589 4.4207 4.3589
C 25 2.9410 7.0000 2.0000 2.6458 2.4914 8.1854
C 26 1.0000 7.8509 3.2999 4.7843 0.9941 9.3775
C 27 2.1682 7.3231 3.7442 6.0457 1.0000 9.0825
C 28 4.5180 4.3589 2.0000 5.0000 2.7670 6.0828
C 29 4.5351 5.2732 0.6840 2.3294 3.4259 6.3284
C 30 6.0147 3.6056 1.7321 3.4641 4.5992 4.5826
C 31 4.2313 4.5908 1.4187 4.4147 2.5504 6.1929
C 32 7.7421 1.7321 3.6056 5.2915 6.1499 2.6457
C 33 5.5148 4.5826 4.0000 7.0000 3.7996 6.5575
C 34 1.9835 8.2976 4.6689 6.7504 1.7321 10.0756
C 35 8.6499 1.0001 4.5826 6.2450 7.0110 1.7320
C 36 9.4712 1.7321 5.2915 6.5574 7.8802 1.0000
C 37 5.2244 4.5826 1.0001 2.6457 3.9773 5.5678
C 38 5.5041 5.2915 1.7321 1.7320 4.5197 6.0000
C 39 9.4711 2.6458 5.1962 6.0000 7.9817 1.7320
C 40 5.0399 4.3047 0.7672 3.1848 3.6472 5.4843
C 41 4.9410 6.2450 2.0000 1.0000 4.2537 7.0000
C 42 6.9324 3.4641 2.6458 3.6055 5.5764 4.0000
C 43 8.6499 3.0000 4.3589 5.0000 7.2369 2.6457
C 44 2.9120 8.6564 5.4721 7.7082 2.6458 10.5155
C 45 6.4943 5.1962 2.6458 2.0000 5.5110 5.5678
C 46 3.4550 5.5004 0.9677 3.6251 2.0237 6.9367
C 47 8.8216 4.0000 4.5826 4.5826 7.5487 3.4641
C 48 3.2730 9.6516 6.3814 8.4517 3.4641 11.5152
C 49 11.2011 3.0000 7.0000 8.0000 9.6112 1.0000
C 50 10.5159 1.7321 6.5574 8.1853 8.8217 1.0000
C 51 4.9314 9.7458 7.3307 9.7474 4.6797 11.7044
C 52 4.9238 11.1061 8.1407 10.2239 5.2445 13.0261
C 53 5.8353 10.5643 8.3247 10.7435 5.6743 12.5409
C 54 6.7134 10.6553 8.8686 11.4229 6.3805 12.6508
C 55 6.8480 9.8853 8.5060 11.2000 6.2531 11.8853
C 56 7.5672 11.5880 9.8641 12.3929 7.3371 13.5866
C 57 7.8047 10.1316 9.2034 11.9791 7.1144 12.1255
C 58 8.5502 11.1083 10.1662 12.9074 7.9836 13.0989
H 59 2.7861 6.1868 2.5931 5.1765 1.0126 7.8917
H 60 3.7346 5.1222 1.1120 4.0019 2.1495 6.6399
H 61 4.0709 5.9239 1.0812 2.0783 3.1755 6.9829
H 62 4.6659 4.9340 3.3533 6.3328 2.9336 6.8429
H 63 6.0424 2.8555 2.8114 5.5909 4.2948 4.6716
H 64 5.9317 3.3037 3.2657 6.1774 4.1558 5.2293
H 65 6.5336 2.7431 2.3716 4.3318 4.9852 3.8787
H 66 2.4284 7.5433 2.5558 3.0874 2.3277 8.7777
H 67 3.3006 7.3297 2.3716 2.2146 3.0740 8.3955
H 68 3.4887 6.4704 1.4955 2.2884 2.7865 7.5973
H 69 2.6372 6.7071 3.3360 5.8468 1.0812 8.4793
H 70 2.7043 7.3081 4.1323 6.5822 1.5968 9.1346
H 71 4.6721 4.1517 1.4955 4.4738 2.9924 5.7523
H 72 5.1287 3.7979 2.3715 5.3371 3.3686 5.5843
H 73 4.4459 4.6402 2.5558 5.5456 2.6696 6.4560
H 74 4.5235 5.8030 1.2597 1.7462 3.6388 6.7443
H 75 5.1365 5.0633 1.1823 2.1203 4.0438 5.9496
H 76 6.5336 3.0074 2.2901 4.0130 5.0462 3.9755
H 77 4.3553 4.5387 2.0388 5.0338 2.5974 6.2689
H 78 3.6174 5.2045 1.5508 4.4224 1.9312 6.8114
H 79 4.1961 4.7245 0.7987 3.7959 2.6516 6.1786
H 80 7.8066 1.2347 3.8242 5.7745 6.1504 2.6009
H 81 6.0069 4.0018 4.0478 7.0275 4.2595 5.9889
H 82 5.9276 4.8212 4.6200 7.6200 4.2619 6.8180
H 83 5.0510 5.1724 4.0478 7.0274 3.3913 7.1345
H 84 1.9011 8.9122 5.1598 7.0617 2.1829 10.6792
H 85 1.3694 8.3441 4.3927 6.2727 1.4156 10.0560
H 86 8.1608 0.8743 4.2029 6.1257 6.4911 2.2901
H 87 9.9967 2.2901 5.7745 6.8179 8.4337 0.8743
H 88 5.7584 5.7745 2.2901 1.2347 4.9285 6.3328
H 89 9.7305 3.2657 5.4396 5.9240 8.3038 2.1828
H 90 10.0763 2.8114 5.8078 6.5861 8.5690 1.4155
H 91 5.5571 4.1767 1.2739 2.9641 4.2332 5.1526
H 92 5.4224 3.7127 1.2915 3.7512 3.9085 4.9900
H 93 4.5484 4.5151 0.5685 3.5027 3.0745 5.8630
H 94 6.7278 4.0841 2.5121 3.0148 5.4907 4.5475
H 95 7.5119 3.5192 3.2380 3.8242 6.1859 3.7289
H 96 7.1849 2.8441 2.9084 4.2048 5.7284 3.4768
H 97 8.1608 3.3533 3.8787 4.3800 6.8081 3.2380
H 98 3.0583 8.0565 5.0667 7.4611 2.4059 9.9297
H 99 3.5316 8.7231 5.8634 8.2201 3.1512 10.6257
H 100 6.4443 5.8161 2.9083 1.4956 5.6188 6.1504
H 101 7.1097 5.2331 3.2380 2.3716 6.1271 5.3763
H 102 6.6025 4.5761 2.5121 2.5559 5.4719 4.9940
H 103 3.3546 5.4711 1.4898 4.2447 1.7194 7.0392
H 104 2.8588 6.1174 1.4546 3.6548 1.5767 7.5525
H 105 3.6591 5.5987 0.6497 3.0055 2.4502 6.8888
H 106 8.2190 4.0477 4.0019 4.0019 6.9769 3.8121
H 107 8.9825 4.6201 4.8213 4.4187 7.8004 4.0130
H 108 9.4266 4.0477 5.1724 5.1725 8.1276 3.1994
H 109 3.4313 10.2525 6.8504 8.7815 3.8918 12.1042
H 110 2.6970 9.6201 6.0695 7.9894 3.1022 11.4379
H 111 9.4166 0.6200 5.6200 7.5792 7.6939 1.7733
H 112 10.8801 3.0634 6.6344 7.4695 9.3344 1.1766
H 113 11.7285 3.6201 7.4970 8.3273 10.1620 1.6200
H 114 11.5467 3.0635 7.3996 8.5426 9.9192 1.1766
H 115 11.1253 2.3521 7.1346 8.6546 9.4364 1.1766
H 116 10.6512 1.8397 6.8179 8.6142 8.9269 1.6200
H 117 9.9080 1.1121 5.9890 7.7374 8.2079 1.1766
H 118 4.8808 9.1557 6.9253 9.4466 4.4089 11.1218
H 119 4.8675 11.5266 8.3441 10.2805 5.3970 13.4239
H 120 6.3999 9.2996 7.9002 10.6180 5.7088 11.2988
H 121 7.5997 12.0711 10.1406 12.5831 7.5137 14.0665
H 122 7.9794 9.7196 9.0787 11.9164 7.1584 11.7051
H 123 9.1336 11.3171 10.6129 13.3949 8.5148 13.2960
N 13 N 14 N 15 C 16 C 17 C 18
------------------------------------------------------------------
N 13 0.0000
N 14 1.6181 0.0000
N 15 4.2636 3.0883 0.0000
C 16 5.2387 6.8342 8.7464 0.0000
C 17 5.9650 7.5801 9.6521 1.0000 0.0000
C 18 5.6141 7.1501 8.7414 1.0000 1.7320 0.0000
C 19 6.9132 8.5222 10.4756 1.7320 1.0000 2.0000
C 20 7.1277 8.5855 9.7928 2.6457 3.0000 1.7320
C 21 5.7840 7.1267 8.1031 2.6457 3.4641 1.7320
C 22 5.1363 6.5858 7.9214 1.7320 2.6457 1.0000
C 23 6.7577 8.1216 9.0684 3.0000 3.6055 2.0000
C 24 8.1249 9.5855 10.7459 3.4641 3.6055 2.6457
C 25 6.7616 8.3791 10.5748 2.0000 1.0000 2.6457
C 26 4.6765 6.2866 8.6608 1.6094 1.6094 2.5961
C 27 3.4641 5.0580 7.0856 1.7763 2.5818 2.2532
C 28 6.1313 7.5856 8.8501 2.0000 2.6457 1.0000
C 29 7.7339 9.3263 11.1065 2.4953 1.9696 2.3863
C 30 8.6112 10.1309 11.4952 3.6056 3.4641 3.0000
C 31 6.2867 7.7948 9.2329 1.6543 2.1359 0.7411
C 32 9.7109 11.1117 11.9985 5.1962 5.2915 4.3589
C 33 5.5962 6.7851 7.4159 3.4641 4.3589 2.6458
C 34 2.6457 4.2636 6.5827 2.6707 3.3250 3.2470
C 35 10.3622 11.6999 12.3643 6.0828 6.2450 5.1962
C 36 11.3396 12.6909 13.3586 6.9282 7.0000 6.0828
C 37 8.1902 9.7579 11.3679 3.0000 2.6458 2.6458
C 38 8.8440 10.4388 12.2021 3.6055 3.0000 3.4641
C 39 11.6929 13.1076 13.9684 7.0000 6.9282 6.2450
C 40 7.7519 9.2995 10.8248 2.6537 2.4954 2.1518
C 41 8.6106 10.2250 12.2057 3.4641 2.6458 3.6055
C 42 9.6106 11.1267 12.4385 4.5826 4.3589 4.0000
C 43 11.1198 12.5854 13.6456 6.2450 6.0828 5.5677
C 44 1.7320 3.3317 5.5850 3.5072 4.2572 3.9113
C 45 9.8197 11.4078 13.0945 4.5826 4.0000 4.3589
C 46 6.2400 7.8219 9.5955 1.0358 1.0682 0.9677
C 47 11.6097 13.1203 14.3480 6.5574 6.2450 6.0000
C 48 1.0000 2.5876 5.2268 4.3906 5.0511 4.8748
C 49 12.9950 14.3054 14.7966 8.6602 8.7178 7.8102
C 50 11.8120 13.0278 13.2929 7.9373 8.1854 7.0000
C 51 1.0000 1.6181 3.5129 5.4523 6.2837 5.6547
C 52 1.0000 1.0000 4.0554 6.1593 6.8330 6.5842
C 53 1.6181 1.0000 2.6458 6.4524 7.2805 6.6403
C 54 2.5876 1.7820 1.7321 7.0813 7.9637 7.1499
C 55 3.0608 2.6767 2.0000 6.8420 7.7788 6.7740
C 56 3.3318 2.0886 1.0000 8.0615 8.9302 8.1477
C 57 4.0554 3.5129 1.7321 7.6371 8.5979 7.4776
C 58 4.5663 3.6779 1.0000 8.5539 9.5001 8.4367
H 59 4.6308 6.1907 7.9550 0.8501 1.8475 1.0164
H 60 6.1736 7.7275 9.3606 1.1766 1.5200 0.6200
H 61 7.5325 9.1420 11.0807 2.3451 1.5968 2.5068
H 62 5.1854 6.5106 7.5091 2.6009 3.5192 1.8397
H 63 7.3724 8.7230 9.5870 3.4978 4.0024 2.5069
H 64 6.8095 8.0959 8.8316 3.4978 4.1713 2.5069
H 65 8.7436 10.2055 11.3410 4.0130 4.0601 3.2380
H 66 6.4302 8.0409 10.3626 2.0938 1.1766 2.9083
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C 31 C 32 C 33 C 34 C 35 C 36
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------------------------------------------------------------------
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------------------------------------------------------------------
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H 98 1.6889 7.6463 9.8082 7.2180 9.9485 10.0600
H 99 2.2063 8.3516 10.5346 8.0058 10.7106 10.8022
H 100 6.9600 4.9516 5.3850 0.6950 4.4395 5.1205
H 101 7.5092 4.3930 4.5826 1.4158 3.5832 4.2850
H 102 6.8763 3.7120 4.2730 1.3471 3.4794 4.0792
H 103 3.1026 4.8085 6.7151 3.7341 6.6025 6.8514
H 104 2.9704 5.3938 7.1459 3.3733 6.8808 7.2176
H 105 3.8471 4.8193 6.4241 2.5518 6.0769 6.4556
H 106 8.3922 3.3110 2.9813 2.9109 1.9301 2.6421
H 107 9.2134 3.9666 3.1408 3.4641 1.8778 2.6727
H 108 9.5424 3.5063 2.3257 4.1309 1.0254 1.8216
H 109 2.5291 9.8156 11.9462 8.7927 12.0054 12.1687
H 110 1.7321 9.1478 11.2496 7.9961 11.2695 11.4547
H 111 8.9078 1.4674 2.2901 6.3493 3.4355 2.8611
H 112 10.6954 3.1297 0.9138 6.3056 1.5992 0.8858
H 113 11.5109 3.8390 1.7321 7.1725 2.4187 1.7576
H 114 11.2304 3.4559 1.7271 7.3470 2.8003 2.0228
H 115 10.6905 2.9703 2.0438 7.4278 3.3355 2.5475
H 116 10.1311 2.6200 2.4522 7.3795 3.7599 3.0231
H 117 9.4532 1.7876 1.8332 6.5028 3.0828 2.4199
H 118 3.5577 8.9013 11.1303 9.1416 11.4449 11.4533
H 119 4.0392 11.1451 13.3129 10.3030 13.4312 13.5613
H 120 5.0475 9.1923 11.4288 10.1767 11.9114 11.8152
H 121 6.4359 11.9184 14.1584 12.3395 14.5665 14.5203
H 122 6.6166 9.7543 11.9494 11.3687 12.5817 12.3891
H 123 7.8039 11.3687 13.5571 12.9010 14.2007 14.0020
H 91 H 92 H 93 H 94 H 95 H 96
------------------------------------------------------------------
H 91 0.0000
H 92 0.8768 0.0000
H 93 1.2400 0.8769 0.0000
H 94 1.2806 1.9611 2.5180 0.0000
H 95 1.9642 2.4077 3.1314 0.8768 0.0000
H 96 1.7065 1.8267 2.6605 1.2400 0.8768 0.0000
H 97 2.6058 2.9715 3.7401 1.5221 0.6582 1.2250
H 98 6.2047 5.6455 4.9659 7.4838 8.0498 7.4286
H 99 7.0000 6.4306 5.7607 8.2786 8.8369 8.2039
H 100 2.2385 3.1153 3.2337 1.7320 2.4324 2.9721
H 101 2.2543 3.0836 3.4315 1.2733 1.7321 2.4325
H 102 1.4097 2.2136 2.6267 0.4920 1.2731 1.7320
H 103 2.6322 2.2015 1.4089 3.9124 4.5393 4.0276
H 104 2.7284 2.5733 1.6965 3.9541 4.6925 4.3271
H 105 1.8984 1.9141 1.0861 3.0915 3.8542 3.5561
H 106 2.7466 3.2827 3.9603 1.4955 0.8982 1.7336
H 107 3.5862 4.1558 4.8132 2.3115 1.7733 2.5835
H 108 3.9008 4.3171 5.0707 2.7020 1.9419 2.5558
H 109 8.0766 7.6297 6.8666 9.3502 9.9970 9.4483
H 110 7.3040 6.8811 6.1028 8.5743 9.2341 8.7046
H 111 4.7845 4.3325 5.1340 4.6314 4.0130 3.3952
H 112 5.4364 5.4591 6.3317 4.5826 3.7086 3.7345
H 113 6.3078 6.3062 7.1813 5.4575 4.5826 4.6036
H 114 6.2784 6.1549 7.0299 5.5793 4.7270 4.5826
H 115 6.1262 5.8505 6.7037 5.6408 4.8517 4.5067
H 116 5.9182 5.5268 6.3458 5.6146 4.9003 4.4106
H 117 5.0559 4.6980 5.5332 4.7390 4.0347 3.5339
H 118 7.9788 7.3241 6.7454 9.2404 9.7212 9.0214
H 119 9.5587 9.0809 8.3392 10.8358 11.4643 10.8894
H 120 8.8217 8.0774 7.6284 10.0358 10.4076 9.6368
H 121 11.1970 10.5299 9.9646 12.4556 12.9179 12.1964
H 122 9.8764 9.0746 8.7408 11.0292 11.3005 10.4817
H 123 11.4533 10.6638 10.2984 12.6221 12.9100 12.0957
H 97 H 98 H 99 H 100 H 101 H 102
------------------------------------------------------------------
H 97 0.0000
H 98 8.6130 0.0000
H 99 9.3944 0.7971 0.0000
H 100 2.9333 7.8935 8.6835 0.0000
H 101 2.1385 8.3037 9.1001 0.8768 0.0000
H 102 1.8689 7.5622 8.3592 1.2400 0.8769 0.0000
H 103 5.1419 3.5878 4.3848 4.3793 4.7254 3.9745
H 104 5.3320 3.8563 4.6383 4.0581 4.5504 3.9066
H 105 4.5018 4.6701 5.4608 3.2234 3.6799 3.0305
H 106 0.6949 8.9092 9.6996 2.5121 1.6532 1.6684
H 107 1.4158 9.7717 10.5636 2.9378 2.0699 2.3805
H 108 1.3471 9.9599 10.7415 3.6773 2.8009 2.9083
H 109 10.5938 2.2065 1.6889 9.4868 10.0183 9.3567
H 110 9.8375 1.6889 1.4514 8.6903 9.2264 8.5719
H 111 3.7759 8.5590 9.2060 6.3606 5.7415 5.1224
H 112 3.0986 10.7213 11.4462 6.0000 5.1581 4.9650
H 113 3.9665 11.4785 12.1897 6.8507 6.0000 5.8348
H 114 4.1685 11.0776 11.7633 7.1010 6.2843 6.0000
H 115 4.3935 10.3946 11.0465 7.2828 6.5279 6.1022
H 116 4.5380 9.7338 10.3599 7.3165 6.6237 6.0963
H 117 3.6980 9.1611 9.8199 6.4445 5.7624 5.2217
H 118 10.2373 2.0054 1.3522 9.8040 10.1533 9.3714
H 119 12.0512 3.5047 2.8035 10.9970 11.5241 10.8537
H 120 10.8614 3.3948 2.8826 10.8086 11.0581 10.2314
H 121 13.4180 5.1321 4.3631 13.0082 13.3716 12.5908
H 122 11.6918 4.9389 4.4864 11.9683 12.1306 11.2769
H 123 13.3078 6.1833 5.6035 13.5144 13.7057 12.8582
H 103 H 104 H 105 H 106 H 107 H 108
------------------------------------------------------------------
H 103 0.0000
H 104 0.8769 0.0000
H 105 1.2401 0.8768 0.0000
H 106 5.3677 5.4482 4.5869 0.0000
H 107 6.2166 6.2545 5.3843 0.8769 0.0000
H 108 6.4769 6.6264 5.7778 1.2400 0.8769 0.0000
H 109 5.4579 5.4682 6.3418 10.8211 11.6612 11.9329
H 110 4.6962 4.6774 5.5522 10.0503 10.8858 11.1729
H 111 6.0707 6.7294 6.2180 4.4626 4.9592 4.3108
H 112 7.6152 8.0246 7.2839 3.5086 3.4508 2.5760
H 113 8.4442 8.8766 8.1467 4.3469 4.2100 3.3348
H 114 8.2156 8.7220 8.0458 4.6552 4.6723 3.8024
H 115 7.7709 8.3629 7.7646 4.9833 5.1843 4.3589
H 116 7.3050 7.9570 7.4263 5.1842 5.5189 4.7519
H 117 6.5538 7.1706 6.6069 4.3589 4.7520 4.0301
H 118 5.4361 5.8134 6.5910 10.6053 11.4796 11.5770
H 119 6.9311 6.9737 7.8457 12.2988 13.1449 13.3943
H 120 6.4451 6.9646 7.6633 11.3050 12.1808 12.1712
H 121 8.6508 8.9873 9.7879 13.8066 14.6823 14.7505
H 122 7.6823 8.2923 8.9207 12.1959 13.0616 12.9553
H 123 9.1872 9.7479 10.4183 13.8064 14.6738 14.5743
H 109 H 110 H 111 H 112 H 113 H 114
------------------------------------------------------------------
H 109 0.0000
H 110 0.7971 0.0000
H 111 10.7616 10.1459 0.0000
H 112 12.8599 12.1626 2.9283 0.0000
H 113 13.6348 12.9497 3.3533 0.8768 0.0000
H 114 13.2594 12.6004 2.6913 1.2400 0.8769 0.0000
H 115 12.5949 11.9698 1.8415 2.0379 1.9721 1.1120
H 116 11.9397 11.3399 1.2347 2.7145 2.8060 1.9721
H 117 11.3595 10.7309 0.6534 2.3520 2.7145 2.0379
H 118 2.3869 2.5514 9.5791 12.0298 12.7220 12.2191
H 119 1.5104 2.3073 12.0079 14.2260 14.9804 14.5648
H 120 3.9083 4.1363 9.6412 12.2990 12.9183 12.3292
H 121 4.2723 4.9166 12.4303 15.0408 15.6836 15.1139
H 122 5.4994 5.7556 9.9724 12.7771 13.3165 12.6518
H 123 6.2622 6.6834 11.5532 14.3781 14.9030 14.2235
H 115 H 116 H 117 H 118 H 119 H 120
------------------------------------------------------------------
H 115 0.0000
H 116 0.8769 0.0000
H 117 1.2400 0.8768 0.0000
H 118 11.4125 10.6652 10.2174 0.0000
H 119 13.8488 13.1556 12.6232 2.7973 0.0000
H 120 11.4275 10.6221 10.2936 1.5862 3.9467 0.0000
H 121 14.2259 13.4253 13.0815 3.2195 3.2751 2.8059
H 122 11.6719 10.8250 10.6225 3.2063 5.3543 1.6201
H 123 13.2269 12.3717 12.2008 4.2528 5.7261 2.8059
H 121 H 122 H 123
---------------------------------
H 121 0.0000
H 122 3.2401 0.0000
H 123 2.8059 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.4383013956
O 2 -0.4567813129
O 3 -0.3419546615
O 4 -0.3742409497
O 5 -0.3456865743
O 6 -0.2967725782
O 7 -0.2262231597
O 8 -0.3852146732
O 9 -0.2961735250
O 10 -0.2500593303
N 11 -0.2597739293
N 12 -0.3027174516
N 13 -0.3362109277
N 14 -0.2357173258
N 15 -0.2626069821
C 16 0.0813922458
C 17 0.1677946560
C 18 0.0374551054
C 19 0.1438666819
C 20 0.0937297758
C 21 0.0176966700
C 22 0.1409237150
C 23 -0.0122760951
C 24 0.0995854030
C 25 -0.0194006649
C 26 0.4039344903
C 27 0.0183351488
C 28 -0.0538352011
C 29 -0.0146267349
C 30 0.0444891927
C 31 -0.0333426373
C 32 0.1870818521
C 33 -0.0555963475
C 34 -0.0354189553
C 35 0.1214015907
C 36 0.0428647657
C 37 0.1521009015
C 38 0.1119643564
C 39 -0.0085455556
C 40 -0.0617925542
C 41 0.3175686779
C 42 -0.0531818255
C 43 0.0604903305
C 44 -0.0335128772
C 45 -0.0454004181
C 46 0.0372605988
C 47 -0.0385347093
C 48 0.0242147802
C 49 -0.0126757994
C 50 -0.0126757994
C 51 0.0319236502
C 52 0.0966212171
C 53 0.0901705314
C 54 0.0199043342
C 55 -0.0496348266
C 56 0.0367641267
C 57 -0.0429731436
C 58 0.0275918647
H 59 0.0548979547
H 60 0.0394191552
H 61 0.0774773002
H 62 0.0375565434
H 63 0.0300303900
H 64 0.0300303900
H 65 0.0632498328
H 66 0.0269834198
H 67 0.0269834198
H 68 0.0269834198
H 69 0.0465589910
H 70 0.0465589910
H 71 0.0237012994
H 72 0.0237012994
H 73 0.0237012994
H 74 0.0299424816
H 75 0.0299424816
H 76 0.0401111728
H 77 0.0258132336
H 78 0.0258132336
H 79 0.0258132336
H 80 0.0937108359
H 81 0.0236421284
H 82 0.0236421284
H 83 0.0236421284
H 84 0.0280918543
H 85 0.0280918543
H 86 0.0659724101
H 87 0.0490129255
H 88 0.0488911082
H 89 0.0306014490
H 90 0.0306014490
H 91 0.0230925912
H 92 0.0230925912
H 93 0.0230925912
H 94 0.0237235650
H 95 0.0237235650
H 96 0.0237235650
H 97 0.0594532039
H 98 0.0282865809
H 99 0.0282865809
H 100 0.0241617513
H 101 0.0241617513
H 102 0.0241617513
H 103 0.0523751943
H 104 0.0523751943
H 105 0.0523751943
H 106 0.0254515966
H 107 0.0254515966
H 108 0.0254515966
H 109 0.0491914610
H 110 0.0491914610
H 111 0.2100645508
H 112 0.0390623923
H 113 0.0390623923
H 114 0.0390623923
H 115 0.0390623923
H 116 0.0390623923
H 117 0.0390623923
H 118 0.0831011642
H 119 0.1028759619
H 120 0.0625021912
H 121 0.0836035391
H 122 0.0632835948
H 123 0.0829337064
BOND ANGLES
26 1 17 C2 O3 C3 108.096
1 17 19 O3 C3 C3 132.149
1 17 25 O3 C3 C3 72.148
17 1 26 C3 O3 C2 108.096
41 2 19 C2 O3 C3 120.001
2 19 29 O3 C3 C3 79.999
2 19 61 O3 C3 HC 40.001
19 2 41 C3 O3 C2 120.001
30 24 3 C3 C3 O3 119.998
65 24 3 HC C3 O3 60.003
35 32 3 C3 C3 O3 119.998
80 32 3 HC C3 O3 59.995
23 20 4 C3 C3 O3 135.000
20 4 46 C3 O3 C3 150.001
24 20 4 C3 C3 O3 105.001
20 4 46 C3 O3 C3 150.001
31 20 4 C3 C3 O3 39.993
20 4 46 C3 O3 C3 150.001
43 5 32 C3 O3 C3 119.999
5 32 3 O3 C3 O3 120.001
5 32 35 O3 C3 C3 120.001
5 32 80 O3 C3 HC 179.974
32 5 43 C3 O3 C3 119.999
5 43 47 O3 C3 C3 119.999
5 43 97 O3 C3 HC 59.999
36 35 8 C3 C3 O3 120.001
35 8 111 C3 O3 HO 119.998
86 35 8 HC C3 O3 59.995
35 8 111 C3 O3 HO 119.998
26 11 16 C2 Nam C3 108.097
11 16 17 Nam C3 C3 107.854
11 16 18 Nam C3 C3 132.146
11 16 59 Nam C3 HC 66.075
27 11 16 C3 Nam C3 125.954
11 16 17 Nam C3 C3 107.854
11 16 18 Nam C3 C3 132.146
11 16 59 Nam C3 HC 66.075
16 11 26 C3 Nam C2 108.097
27 11 26 C3 Nam C2 125.948
16 11 27 C3 Nam C3 125.954
11 27 34 Nam C3 C3 120.003
11 27 69 Nam C3 HC 80.002
11 27 70 Nam C3 HC 160.004
26 11 27 C2 Nam C3 125.948
11 27 34 Nam C3 C3 120.003
11 27 69 Nam C3 HC 80.002
11 27 70 Nam C3 HC 160.004
39 36 12 C3 C3 N3 120.001
36 12 49 C3 N3 C3 120.001
36 12 50 C3 N3 C3 120.001
87 36 12 HC C3 N3 59.998
36 12 49 C3 N3 C3 120.001
36 12 50 C3 N3 C3 120.001
50 12 49 C3 N3 C3 119.999
12 49 112 N3 C3 HC 90.001
12 49 113 N3 C3 HC 179.974
12 49 114 N3 C3 HC 90.004
49 12 50 C3 N3 C3 119.999
12 50 115 N3 C3 HC 90.004
12 50 116 N3 C3 HC 179.974
12 50 117 N3 C3 HC 90.001
51 13 48 Car Nar C3 125.997
13 48 109 Nar C3 HC 79.997
13 48 110 Nar C3 HC 159.999
52 13 48 Car Nar C3 126.002
13 48 109 Nar C3 HC 79.997
13 48 110 Nar C3 HC 159.999
48 13 51 C3 Nar Car 125.997
13 51 53 Nar Car Car 107.995
13 51 118 Nar Car HC 126.005
52 13 51 Car Nar Car 108.001
13 51 53 Nar Car Car 107.995
13 51 118 Nar Car HC 126.005
48 13 52 C3 Nar Car 126.002
13 52 119 Nar Car HC 125.997
51 13 52 Car Nar Car 108.001
13 52 119 Nar Car HC 125.997
53 14 52 Car Nar Car 108.001
14 52 119 Nar Car HC 126.002
52 14 53 Car Nar Car 108.001
14 53 54 Nar Car Car 126.002
58 15 56 Car Nar Car 120.000
15 56 121 Nar Car HC 119.999
56 15 58 Car Nar Car 120.000
15 58 123 Nar Car HC 119.994
18 16 17 C3 C3 C3 120.001
16 17 19 C3 C3 C3 119.999
16 17 25 C3 C3 C3 179.974
59 16 17 HC C3 C3 173.929
16 17 19 C3 C3 C3 119.999
16 17 25 C3 C3 C3 179.974
17 16 18 C3 C3 C3 120.001
16 18 22 C3 C3 C2 120.001
16 18 28 C3 C3 C3 179.974
16 18 60 C3 C3 HC 90.000
59 16 18 HC C3 C3 66.070
16 18 22 C3 C3 C2 120.001
16 18 28 C3 C3 C3 179.974
16 18 60 C3 C3 HC 90.000
17 16 59 C3 C3 HC 173.929
18 16 59 C3 C3 HC 66.070
25 17 19 C3 C3 C3 60.001
17 19 29 C3 C3 C3 159.999
17 19 61 C3 C3 HC 160.002
19 17 25 C3 C3 C3 60.001
17 25 66 C3 C3 HC 89.999
17 25 67 C3 C3 HC 179.974
17 25 68 C3 C3 HC 89.996
28 18 22 C3 C3 C2 59.999
60 18 22 HC C3 C2 149.999
22 18 28 C2 C3 C3 59.999
18 28 71 C3 C3 HC 90.000
18 28 72 C3 C3 HC 179.974
18 28 73 C3 C3 HC 90.000
60 18 28 HC C3 C3 90.000
18 28 71 C3 C3 HC 90.000
18 28 72 C3 C3 HC 179.974
18 28 73 C3 C3 HC 90.000
22 18 60 C2 C3 HC 149.999
28 18 60 C3 C3 HC 90.000
61 19 29 HC C3 C3 39.998
19 29 40 C3 C3 C3 120.003
19 29 74 C3 C3 HC 80.006
19 29 75 C3 C3 HC 159.996
29 19 61 C3 C3 HC 39.998
4 20 23 O3 C3 C3 135.000
20 23 63 C3 C3 HC 80.006
20 23 64 C3 C3 HC 159.996
24 20 23 C3 C3 C3 119.999
20 23 63 C3 C3 HC 80.006
20 23 64 C3 C3 HC 159.996
31 20 23 C3 C3 C3 95.007
20 23 63 C3 C3 HC 80.006
20 23 64 C3 C3 HC 159.996
4 20 24 O3 C3 C3 105.001
20 24 3 C3 C3 O3 120.001
20 24 30 C3 C3 C3 120.001
20 24 65 C3 C3 HC 179.974
23 20 24 C3 C3 C3 119.999
20 24 3 C3 C3 O3 120.001
20 24 30 C3 C3 C3 120.001
20 24 65 C3 C3 HC 179.974
31 20 24 C3 C3 C3 144.995
20 24 3 C3 C3 O3 120.001
20 24 30 C3 C3 C3 120.001
20 24 65 C3 C3 HC 179.974
4 20 31 O3 C3 C3 39.993
20 31 77 C3 C3 HC 89.999
20 31 78 C3 C3 HC 179.974
20 31 79 C3 C3 HC 90.004
23 20 31 C3 C3 C3 95.007
20 31 77 C3 C3 HC 89.999
20 31 78 C3 C3 HC 179.974
20 31 79 C3 C3 HC 90.004
24 20 31 C3 C3 C3 144.995
20 31 77 C3 C3 HC 89.999
20 31 78 C3 C3 HC 179.974
20 31 79 C3 C3 HC 90.004
23 21 22 C3 C3 C2 120.001
33 21 22 C3 C3 C2 119.998
62 21 22 HC C3 C2 60.003
22 21 23 C2 C3 C3 120.001
21 23 63 C3 C3 HC 159.996
21 23 64 C3 C3 HC 80.006
33 21 23 C3 C3 C3 120.001
21 23 63 C3 C3 HC 159.996
21 23 64 C3 C3 HC 80.006
62 21 23 HC C3 C3 179.974
21 23 63 C3 C3 HC 159.996
21 23 64 C3 C3 HC 80.006
22 21 33 C2 C3 C3 119.998
21 33 81 C3 C3 HC 90.001
21 33 82 C3 C3 HC 179.974
21 33 83 C3 C3 HC 90.004
23 21 33 C3 C3 C3 120.001
21 33 81 C3 C3 HC 90.001
21 33 82 C3 C3 HC 179.974
21 33 83 C3 C3 HC 90.004
62 21 33 HC C3 C3 59.995
21 33 81 C3 C3 HC 90.001
21 33 82 C3 C3 HC 179.974
21 33 83 C3 C3 HC 90.004
22 21 62 C2 C3 HC 60.003
23 21 62 C3 C3 HC 179.974
33 21 62 C3 C3 HC 59.995
64 23 63 HC C3 HC 79.990
63 23 64 HC C3 HC 79.990
3 24 30 O3 C3 C3 119.998
24 30 37 C3 C3 C2 119.998
24 30 42 C3 C3 C3 120.001
24 30 76 C3 C3 HC 60.002
65 24 30 HC C3 C3 59.995
24 30 37 C3 C3 C2 119.998
24 30 42 C3 C3 C3 120.001
24 30 76 C3 C3 HC 60.002
3 24 65 O3 C3 HC 60.003
30 24 65 C3 C3 HC 59.995
67 25 66 HC C3 HC 90.005
68 25 66 HC C3 HC 179.974
66 25 67 HC C3 HC 90.005
68 25 67 HC C3 HC 90.000
66 25 68 HC C3 HC 179.974
67 25 68 HC C3 HC 90.000
69 27 34 HC C3 C3 159.994
27 34 44 C3 C3 C3 120.003
27 34 84 C3 C3 HC 159.991
27 34 85 C3 C3 HC 80.000
70 27 34 HC C3 C3 79.992
27 34 44 C3 C3 C3 120.003
27 34 84 C3 C3 HC 159.991
27 34 85 C3 C3 HC 80.000
34 27 69 C3 C3 HC 159.994
70 27 69 HC C3 HC 80.002
34 27 70 C3 C3 HC 79.992
69 27 70 HC C3 HC 80.002
72 28 71 HC C3 HC 90.000
73 28 71 HC C3 HC 179.974
71 28 72 HC C3 HC 90.000
73 28 72 HC C3 HC 90.000
71 28 73 HC C3 HC 179.974
72 28 73 HC C3 HC 90.000
74 29 40 HC C3 C3 159.991
29 40 91 C3 C3 HC 89.997
29 40 92 C3 C3 HC 179.974
29 40 93 C3 C3 HC 89.994
75 29 40 HC C3 C3 80.002
29 40 91 C3 C3 HC 89.997
29 40 92 C3 C3 HC 179.974
29 40 93 C3 C3 HC 89.994
40 29 74 C3 C3 HC 159.991
75 29 74 HC C3 HC 79.989
40 29 75 C3 C3 HC 80.002
74 29 75 HC C3 HC 79.989
42 30 37 C3 C3 C2 120.001
30 37 38 C3 C2 C3 120.001
76 30 37 HC C3 C2 179.974
30 37 38 C3 C2 C3 120.001
37 30 42 C2 C3 C3 120.001
30 42 94 C3 C3 HC 90.001
30 42 95 C3 C3 HC 179.974
30 42 96 C3 C3 HC 90.004
76 30 42 HC C3 C3 59.999
30 42 94 C3 C3 HC 90.001
30 42 95 C3 C3 HC 179.974
30 42 96 C3 C3 HC 90.004
37 30 76 C2 C3 HC 179.974
42 30 76 C3 C3 HC 59.999
78 31 77 HC C3 HC 89.996
79 31 77 HC C3 HC 179.974
77 31 78 HC C3 HC 89.996
79 31 78 HC C3 HC 90.000
77 31 79 HC C3 HC 179.974
78 31 79 HC C3 HC 90.000
3 32 35 O3 C3 C3 119.998
32 35 8 C3 C3 O3 119.998
32 35 36 C3 C3 C3 120.001
32 35 86 C3 C3 HC 60.003
80 32 35 HC C3 C3 60.003
32 35 8 C3 C3 O3 119.998
32 35 36 C3 C3 C3 120.001
32 35 86 C3 C3 HC 60.003
3 32 80 O3 C3 HC 59.995
35 32 80 C3 C3 HC 60.003
82 33 81 HC C3 HC 89.995
83 33 81 HC C3 HC 179.974
81 33 82 HC C3 HC 89.995
83 33 82 HC C3 HC 90.000
81 33 83 HC C3 HC 179.974
82 33 83 HC C3 HC 90.000
84 34 44 HC C3 C3 80.006
34 44 48 C3 C3 C3 119.999
34 44 98 C3 C3 HC 79.997
34 44 99 C3 C3 HC 159.999
85 34 44 HC C3 C3 159.996
34 44 48 C3 C3 C3 119.999
34 44 98 C3 C3 HC 79.997
34 44 99 C3 C3 HC 159.999
44 34 84 C3 C3 HC 80.006
85 34 84 HC C3 HC 79.991
44 34 85 C3 C3 HC 159.996
84 34 85 HC C3 HC 79.991
8 35 36 O3 C3 C3 120.001
35 36 12 C3 C3 N3 120.001
35 36 39 C3 C3 C3 119.999
35 36 87 C3 C3 HC 179.974
86 35 36 HC C3 C3 179.974
35 36 12 C3 C3 N3 120.001
35 36 39 C3 C3 C3 119.999
35 36 87 C3 C3 HC 179.974
8 35 86 O3 C3 HC 59.995
36 35 86 C3 C3 HC 179.974
12 36 39 N3 C3 C3 120.001
36 39 43 C3 C3 C3 120.001
36 39 89 C3 C3 HC 159.993
36 39 90 C3 C3 HC 80.001
87 36 39 HC C3 C3 60.002
36 39 43 C3 C3 C3 120.001
36 39 89 C3 C3 HC 159.993
36 39 90 C3 C3 HC 80.001
12 36 87 N3 C3 HC 59.998
39 36 87 C3 C3 HC 60.002
45 38 41 C3 C3 C2 120.001
88 38 41 HC C3 C2 59.998
41 38 45 C2 C3 C3 120.001
38 45 100 C3 C3 HC 90.001
38 45 101 C3 C3 HC 179.974
38 45 102 C3 C3 HC 90.004
88 38 45 HC C3 C3 60.002
38 45 100 C3 C3 HC 90.001
38 45 101 C3 C3 HC 179.974
38 45 102 C3 C3 HC 90.004
41 38 88 C2 C3 HC 59.998
45 38 88 C3 C3 HC 60.002
89 39 43 HC C3 C3 80.006
39 43 47 C3 C3 C3 120.001
39 43 97 C3 C3 HC 179.974
90 39 43 HC C3 C3 159.999
39 43 47 C3 C3 C3 120.001
39 43 97 C3 C3 HC 179.974
43 39 89 C3 C3 HC 80.006
90 39 89 HC C3 HC 79.993
43 39 90 C3 C3 HC 159.999
89 39 90 HC C3 HC 79.993
92 40 91 HC C3 HC 90.000
93 40 91 HC C3 HC 179.974
91 40 92 HC C3 HC 90.000
93 40 92 HC C3 HC 90.009
91 40 93 HC C3 HC 179.974
92 40 93 HC C3 HC 90.009
95 42 94 HC C3 HC 90.000
96 42 94 HC C3 HC 179.974
94 42 95 HC C3 HC 90.000
96 42 95 HC C3 HC 89.995
94 42 96 HC C3 HC 179.974
95 42 96 HC C3 HC 89.995
97 43 47 HC C3 C3 59.999
43 47 106 C3 C3 HC 89.999
43 47 107 C3 C3 HC 179.974
43 47 108 C3 C3 HC 89.996
47 43 97 C3 C3 HC 59.999
98 44 48 HC C3 C3 160.004
44 48 109 C3 C3 HC 160.004
44 48 110 C3 C3 HC 80.002
99 44 48 HC C3 C3 80.002
44 48 109 C3 C3 HC 160.004
44 48 110 C3 C3 HC 80.002
48 44 98 C3 C3 HC 160.004
99 44 98 HC C3 HC 80.002
48 44 99 C3 C3 HC 80.002
98 44 99 HC C3 HC 80.002
101 45 100 HC C3 HC 89.995
102 45 100 HC C3 HC 179.974
100 45 101 HC C3 HC 89.995
102 45 101 HC C3 HC 90.000
100 45 102 HC C3 HC 179.974
101 45 102 HC C3 HC 90.000
104 46 103 HC C3 HC 90.009
105 46 103 HC C3 HC 179.974
103 46 104 HC C3 HC 90.009
105 46 104 HC C3 HC 89.991
103 46 105 HC C3 HC 179.974
104 46 105 HC C3 HC 89.991
107 47 106 HC C3 HC 90.005
108 47 106 HC C3 HC 179.974
106 47 107 HC C3 HC 90.005
108 47 107 HC C3 HC 90.000
106 47 108 HC C3 HC 179.974
107 47 108 HC C3 HC 90.000
110 48 109 HC C3 HC 80.002
109 48 110 HC C3 HC 80.002
113 49 112 HC C3 HC 89.995
114 49 112 HC C3 HC 179.974
112 49 113 HC C3 HC 89.995
114 49 113 HC C3 HC 90.000
112 49 114 HC C3 HC 179.974
113 49 114 HC C3 HC 90.000
116 50 115 HC C3 HC 90.000
117 50 115 HC C3 HC 179.974
115 50 116 HC C3 HC 90.000
117 50 116 HC C3 HC 89.995
115 50 117 HC C3 HC 179.974
116 50 117 HC C3 HC 89.995
118 51 53 HC Car Car 126.000
51 53 54 Car Car Car 125.996
53 51 118 Car Car HC 126.000
56 54 55 Car Car Car 120.001
54 55 57 Car Car Car 120.000
54 55 120 Car Car HC 119.997
55 54 56 Car Car Car 120.001
54 56 121 Car Car HC 120.002
120 55 57 HC Car Car 120.003
55 57 58 Car Car Car 119.999
55 57 122 Car Car HC 120.008
57 55 120 Car Car HC 120.003
122 57 58 HC Car Car 119.993
57 58 123 Car Car HC 120.005
58 57 122 Car Car HC 119.993
TORSION ANGLES
26 1 17 16 0.026
26 1 17 19 179.974
26 1 17 25 179.974
17 1 26 7 179.974
17 1 26 11 0.026
41 2 19 17 179.974
41 2 19 29 0.026
41 2 19 61 0.026
19 2 41 10 179.974
19 2 41 38 0.026
20 24 3 32 179.974
30 24 3 32 0.026
65 24 3 32 0.026
5 32 3 24 0.026
35 32 3 24 179.974
80 32 3 24 179.974
23 20 4 46 0.026
24 20 4 46 179.974
31 20 4 46 0.026
20 4 46 103 0.026
20 4 46 104 179.974
20 4 46 105 179.974
43 5 32 3 179.974
43 5 32 35 0.026
43 5 32 80 179.974
32 5 43 39 0.026
32 5 43 47 179.974
32 5 43 97 179.974
32 35 8 111 179.974
36 35 8 111 0.026
86 35 8 111 179.974
26 11 16 17 0.026
26 11 16 18 179.974
26 11 16 59 179.974
27 11 16 17 179.974
27 11 16 18 0.026
27 11 16 59 0.026
16 11 26 1 0.026
16 11 26 7 179.974
27 11 26 1 179.974
27 11 26 7 0.026
16 11 27 34 179.974
16 11 27 69 0.026
16 11 27 70 0.026
26 11 27 34 0.026
26 11 27 69 179.974
26 11 27 70 179.974
35 36 12 49 179.974
35 36 12 50 0.026
39 36 12 49 0.026
39 36 12 50 179.974
87 36 12 49 0.026
87 36 12 50 179.974
36 12 49 112 0.026
36 12 49 113 0.026
36 12 49 114 179.974
50 12 49 112 179.974
50 12 49 113 179.974
50 12 49 114 0.026
36 12 50 115 179.974
36 12 50 116 0.026
36 12 50 117 0.026
49 12 50 115 0.026
49 12 50 116 179.974
49 12 50 117 179.974
51 13 48 44 0.026
51 13 48 109 179.974
51 13 48 110 179.974
52 13 48 44 179.974
52 13 48 109 0.026
52 13 48 110 0.026
48 13 51 53 179.974
48 13 51 118 0.026
52 13 51 53 0.026
52 13 51 118 179.974
48 13 52 14 179.974
48 13 52 119 0.026
51 13 52 14 0.026
51 13 52 119 179.974
53 14 52 13 0.026
53 14 52 119 179.974
52 14 53 51 0.026
52 14 53 54 179.974
58 15 56 54 0.026
58 15 56 121 179.974
56 15 58 57 0.026
56 15 58 123 179.974
11 16 17 1 0.026
11 16 17 19 179.974
11 16 17 25 180.000
18 16 17 1 179.974
18 16 17 19 0.026
18 16 17 25 180.000
59 16 17 1 0.026
59 16 17 19 179.974
59 16 17 25 180.000
11 16 18 22 0.026
11 16 18 28 180.000
11 16 18 60 179.974
17 16 18 22 179.974
17 16 18 28 180.000
17 16 18 60 0.026
59 16 18 22 0.026
59 16 18 28 180.000
59 16 18 60 179.974
1 17 19 2 0.026
1 17 19 29 179.974
1 17 19 61 0.026
16 17 19 2 179.974
16 17 19 29 0.026
16 17 19 61 179.974
25 17 19 2 0.026
25 17 19 29 179.974
25 17 19 61 0.026
1 17 25 66 0.026
1 17 25 67 179.974
1 17 25 68 179.974
16 17 25 66 180.000
16 17 25 67 180.000
16 17 25 68 180.000
19 17 25 66 179.974
19 17 25 67 0.026
19 17 25 68 0.026
16 18 22 6 0.026
16 18 22 21 179.974
28 18 22 6 179.974
28 18 22 21 0.026
60 18 22 6 179.974
60 18 22 21 0.026
16 18 28 71 180.000
16 18 28 72 180.000
16 18 28 73 180.000
22 18 28 71 179.974
22 18 28 72 180.000
22 18 28 73 0.026
60 18 28 71 0.026
60 18 28 72 180.000
60 18 28 73 179.974
2 19 29 40 179.974
2 19 29 74 0.026
2 19 29 75 0.026
17 19 29 40 0.026
17 19 29 74 179.974
17 19 29 75 179.974
61 19 29 40 179.974
61 19 29 74 0.026
61 19 29 75 0.026
4 20 23 21 0.026
4 20 23 63 179.974
4 20 23 64 179.974
24 20 23 21 179.974
24 20 23 63 0.026
24 20 23 64 0.026
31 20 23 21 0.026
31 20 23 63 179.974
31 20 23 64 179.974
4 20 24 3 179.974
4 20 24 30 0.026
4 20 24 65 0.026
23 20 24 3 0.026
23 20 24 30 179.974
23 20 24 65 179.974
31 20 24 3 179.974
31 20 24 30 0.026
31 20 24 65 0.026
4 20 31 77 179.974
4 20 31 78 179.974
4 20 31 79 0.026
23 20 31 77 0.026
23 20 31 78 0.026
23 20 31 79 179.974
24 20 31 77 179.974
24 20 31 78 179.974
24 20 31 79 0.026
23 21 22 6 179.974
23 21 22 18 0.026
33 21 22 6 0.026
33 21 22 18 179.974
62 21 22 6 0.026
62 21 22 18 179.974
22 21 23 20 0.026
22 21 23 63 179.974
22 21 23 64 179.974
33 21 23 20 179.974
33 21 23 63 0.026
33 21 23 64 0.026
62 21 23 20 179.974
62 21 23 63 0.026
62 21 23 64 0.026
22 21 33 81 179.974
22 21 33 82 179.974
22 21 33 83 0.026
23 21 33 81 0.026
23 21 33 82 0.026
23 21 33 83 179.974
62 21 33 81 179.974
62 21 33 82 179.974
62 21 33 83 0.026
3 24 30 37 179.974
3 24 30 42 0.026
3 24 30 76 0.026
20 24 30 37 0.026
20 24 30 42 179.974
20 24 30 76 179.974
65 24 30 37 179.974
65 24 30 42 0.026
65 24 30 76 0.026
11 27 34 44 179.974
11 27 34 84 0.026
11 27 34 85 0.026
69 27 34 44 0.026
69 27 34 84 179.974
69 27 34 85 179.974
70 27 34 44 0.026
70 27 34 84 179.974
70 27 34 85 179.974
19 29 40 91 179.974
19 29 40 92 179.974
19 29 40 93 0.026
74 29 40 91 0.026
74 29 40 92 0.026
74 29 40 93 179.974
75 29 40 91 0.026
75 29 40 92 0.026
75 29 40 93 179.974
24 30 37 9 0.026
24 30 37 38 179.974
42 30 37 9 179.974
42 30 37 38 0.026
76 30 37 9 180.000
76 30 37 38 180.000
24 30 42 94 179.974
24 30 42 95 0.026
24 30 42 96 0.026
37 30 42 94 0.026
37 30 42 95 179.974
37 30 42 96 179.974
76 30 42 94 179.974
76 30 42 95 0.026
76 30 42 96 0.026
3 32 35 8 0.026
3 32 35 36 179.974
3 32 35 86 0.026
5 32 35 8 179.974
5 32 35 36 0.026
5 32 35 86 179.974
80 32 35 8 0.026
80 32 35 36 179.974
80 32 35 86 0.026
27 34 44 48 179.974
27 34 44 98 0.026
27 34 44 99 0.026
84 34 44 48 0.026
84 34 44 98 179.974
84 34 44 99 179.974
85 34 44 48 0.026
85 34 44 98 179.974
85 34 44 99 179.974
8 35 36 12 0.026
8 35 36 39 179.974
8 35 36 87 0.026
32 35 36 12 179.974
32 35 36 39 0.026
32 35 36 87 179.974
86 35 36 12 0.026
86 35 36 39 179.974
86 35 36 87 0.026
12 36 39 43 179.974
12 36 39 89 0.026
12 36 39 90 0.026
35 36 39 43 0.026
35 36 39 89 179.974
35 36 39 90 179.974
87 36 39 43 179.974
87 36 39 89 0.026
87 36 39 90 0.026
9 37 38 41 0.026
9 37 38 45 179.974
9 37 38 88 0.026
30 37 38 41 179.974
30 37 38 45 0.026
30 37 38 88 179.974
37 38 41 2 0.026
37 38 41 10 179.974
45 38 41 2 179.974
45 38 41 10 0.026
88 38 41 2 179.974
88 38 41 10 0.026
37 38 45 100 179.974
37 38 45 101 179.974
37 38 45 102 0.026
41 38 45 100 0.026
41 38 45 101 0.026
41 38 45 102 179.974
88 38 45 100 0.026
88 38 45 101 0.026
88 38 45 102 179.974
36 39 43 5 0.026
36 39 43 47 179.974
36 39 43 97 180.000
89 39 43 5 179.974
89 39 43 47 0.026
89 39 43 97 180.000
90 39 43 5 179.974
90 39 43 47 0.026
90 39 43 97 180.000
5 43 47 106 0.026
5 43 47 107 179.974
5 43 47 108 179.974
39 43 47 106 179.974
39 43 47 107 0.026
39 43 47 108 0.026
97 43 47 106 0.026
97 43 47 107 179.974
97 43 47 108 179.974
34 44 48 13 179.974
34 44 48 109 0.026
34 44 48 110 0.026
98 44 48 13 0.026
98 44 48 109 179.974
98 44 48 110 179.974
99 44 48 13 0.026
99 44 48 109 179.974
99 44 48 110 179.974
13 51 53 14 0.026
13 51 53 54 179.974
118 51 53 14 179.974
118 51 53 54 0.026
14 53 54 55 179.974
14 53 54 56 0.026
51 53 54 55 0.026
51 53 54 56 179.974
53 54 55 57 179.974
53 54 55 120 0.026
56 54 55 57 0.026
56 54 55 120 179.974
53 54 56 15 179.974
53 54 56 121 0.026
55 54 56 15 0.026
55 54 56 121 179.974
54 55 57 58 0.026
54 55 57 122 179.974
120 55 57 58 179.974
120 55 57 122 0.026
55 57 58 15 0.026
55 57 58 123 179.974
122 57 58 15 179.974
122 57 58 123 0.026
CHIRAL ATOMS
C 16 is chiral: clockwise
C 17 is chiral: clockwise
C 18 is chiral: counterclockwise
C 19 is chiral: clockwise
C 20 is chiral: counterclockwise
C 21 is chiral: clockwise
C 24 is chiral: clockwise
C 30 is chiral: counterclockwise
C 32 is chiral: counterclockwise
C 35 is chiral: clockwise
C 36 is chiral: counterclockwise
C 38 is chiral: counterclockwise
C 43 is chiral: clockwise
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