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Typhaneoside |
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ID: API-28781 CAS:104472-68-6 Supplier:APIchem SMILES:O([C@H]1[C@@H](O)[C@H](O)[C@H](OC1Oc1c(oc2c(c1=O)c(O)cc(O)c2)c1cc(OC)c(O)cc1)CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C ChemMol.com FORMULA: C34H42O20
MASS: 770.6853
EXACT MASS: 770.2269437
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 2.6458 0.0000
O 3 1.7320 3.6055 0.0000
O 4 4.5826 2.6457 4.5826 0.0000
O 5 2.0000 3.0000 1.0000 3.6055 0.0000
O 6 2.0000 1.7320 3.6056 4.3589 3.4641 0.0000
O 7 3.4641 2.6457 3.0000 1.7320 2.0000 4.0000
O 8 6.0000 3.6056 6.2450 1.7321 5.2915 5.2915
O 9 2.0000 4.5826 2.6457 6.5574 3.4641 3.4641
O 10 3.4641 6.0828 3.0000 7.5498 4.0000 5.2915
O 11 4.0000 6.2450 2.6458 7.0000 3.4641 6.0000
O 12 6.0828 4.5826 5.5677 2.0000 4.5826 6.2450
O 13 7.9373 6.0828 7.5499 3.4641 6.5575 7.8102
O 14 8.5440 6.2450 8.5440 4.0000 7.5498 7.9372
O 15 4.5826 3.6055 6.2450 6.0000 6.0828 2.6457
O 16 3.4641 1.0000 4.5826 3.0000 4.0000 2.0000
O 17 5.2126 2.6555 6.2526 3.4425 5.5707 3.6309
O 18 7.6201 5.6344 9.0693 6.9824 8.6118 5.6381
O 19 5.5678 6.2450 7.2111 8.8882 7.5498 4.5826
O 20 4.5826 6.0828 6.0000 8.6602 6.5574 4.3589
C 21 1.0001 1.7320 2.0000 3.6055 1.7321 1.7320
C 22 1.7321 2.0000 1.7321 2.9999 1.0001 2.6457
C 23 2.6458 1.7320 2.6458 2.0000 1.7321 3.0000
C 24 3.0000 1.0000 3.4641 1.7320 2.6458 2.6457
C 25 1.7321 1.0000 3.0000 3.4641 2.6458 1.0000
C 26 1.0000 3.4641 1.0000 5.0000 1.7320 3.0000
C 27 1.7320 4.3589 1.7320 6.0000 2.6457 3.6055
C 28 2.6457 5.1961 2.0000 6.5574 2.9999 4.5826
C 29 4.0000 1.7320 4.3589 1.0000 3.4641 3.4641
C 30 2.9999 5.2915 1.7320 6.2449 2.6457 5.0000
C 31 2.6457 4.5826 1.0000 5.2915 1.7320 4.5826
C 32 5.5678 3.4641 5.5678 1.0001 4.5826 5.1962
C 33 6.2450 4.3589 6.0000 1.7321 5.0001 6.0828
C 34 7.2111 5.1962 7.0000 2.6458 6.0000 6.9282
C 35 7.5499 5.2915 7.5498 3.0000 6.5575 7.0000
C 36 7.0000 4.5826 7.2111 2.6458 6.2450 6.2450
C 37 3.4641 5.0000 1.7320 5.1961 2.0000 5.2915
C 38 7.5498 5.0000 7.9372 3.4641 7.0000 6.5574
C 39 3.0000 2.0000 4.5826 4.5826 4.3589 1.0000
C 40 3.6056 3.0000 5.2915 5.5678 5.1962 1.7320
C 41 3.6055 1.7320 5.0000 4.0000 4.5826 1.7320
C 42 4.5826 2.6458 6.0000 4.5826 5.5678 2.6458
C 43 3.4641 3.6055 5.1962 6.2450 5.2915 2.0000
C 44 5.0001 3.4641 6.5575 5.5678 6.2450 3.0000
C 45 5.3125 3.0072 6.5702 4.3383 6.0070 3.4922
C 46 6.0416 4.4034 7.5929 6.2861 7.2553 4.0415
C 47 4.3589 4.5826 6.0828 7.2111 6.2450 3.0000
C 48 2.6458 3.4641 4.3589 6.0827 4.5826 1.7320
C 49 6.3061 4.0488 7.6041 5.2126 7.0487 4.4241
C 50 6.6283 4.6477 8.0693 6.1309 7.6169 4.6536
C 51 4.5826 5.2915 6.2450 7.9372 6.5574 3.6055
C 52 3.0000 4.3589 4.5826 6.9282 5.0000 2.6458
C 53 4.0000 5.1962 5.5678 7.8102 6.0000 3.4641
C 54 6.0000 7.0000 7.5498 9.6437 8.0000 5.2915
H 55 0.8743 2.2901 1.3800 3.8242 1.2347 2.2901
H 56 1.2347 2.3716 1.2347 3.6200 0.8743 2.6009
H 57 3.2380 1.8397 3.2380 1.3800 2.2901 3.3533
H 58 3.3533 0.8743 4.0130 1.8397 3.2380 2.6008
H 59 1.2347 1.6199 2.7431 4.0130 2.6009 0.8743
H 60 0.8743 3.5191 1.6200 5.3371 2.2901 2.7431
H 61 1.2347 3.8787 1.8397 5.7153 2.6008 3.0074
H 62 2.6008 5.2330 2.3715 6.8179 3.3532 4.4186
H 63 4.5875 2.1829 4.9779 1.0812 4.0761 3.8917
H 64 3.9400 1.4156 4.5430 1.5967 3.7221 3.1022
H 65 3.3532 5.4428 1.8396 6.1256 2.6008 5.3371
H 66 2.6008 4.2029 0.8743 4.7100 1.2347 4.4187
H 67 5.3763 3.5191 5.2004 0.8743 4.2029 5.2330
H 68 5.6519 3.8787 5.3800 1.2347 4.3800 5.5843
H 69 7.0644 5.2330 6.7116 2.6009 5.7153 6.9559
H 70 7.8170 5.4429 7.9351 3.3533 6.9531 7.1151
H 71 6.7115 4.2029 7.0643 2.6009 6.1257 5.8141
H 72 2.6200 3.3533 1.4158 3.4849 0.6200 4.0131
H 73 4.0130 2.8292 3.6200 1.2347 2.6200 4.3433
H 74 3.8121 5.5456 2.1114 5.8161 2.5558 5.7166
H 75 4.0130 5.3371 2.2901 5.2330 2.3715 5.7745
H 76 3.1995 4.4738 1.5200 4.5761 1.4955 4.9080
H 77 2.6200 5.1928 3.1408 7.1725 4.0130 4.0131
H 78 4.0130 6.6018 3.3533 7.9350 4.3433 5.8809
H 79 8.0561 5.5456 8.3563 3.8121 7.3996 7.1345
H 80 7.9351 5.3371 8.4158 4.0131 7.4970 6.8180
H 81 7.0617 4.4738 7.5459 3.1995 6.6344 5.9889
H 82 4.3433 6.4222 2.8292 6.9386 3.5191 6.3328
H 83 6.6018 5.1927 5.9770 2.6200 5.0104 6.8428
H 84 8.5255 6.6018 8.1660 4.0130 7.1725 8.3333
H 85 8.8162 6.4222 8.9210 4.3434 7.9351 8.0774
H 86 6.3696 4.9111 7.9732 6.8816 7.6935 4.3807
H 87 4.8708 4.8212 6.6018 7.4070 6.7056 3.3533
H 88 2.0699 2.9435 3.7980 5.5285 3.9755 1.2346
H 89 6.7673 4.3962 7.9902 5.2551 7.3800 4.9366
H 90 2.7431 4.4726 4.2029 6.9559 4.7206 2.8292
H 91 5.7566 3.1513 6.7110 3.4964 5.9779 4.2350
H 92 8.0072 5.8899 9.3973 7.0161 8.8870 6.0489
H 93 4.4186 6.1647 5.7153 8.6824 6.3470 4.4726
H 94 6.5442 7.3996 8.1225 10.0449 8.5425 5.7166
H 95 6.3328 7.4970 7.8169 10.1333 8.3273 5.7745
H 96 5.4719 6.6344 6.9853 9.2665 7.4695 4.9081
O 7 O 8 O 9 O 10 O 11 O 12
------------------------------------------------------------------
O 7 0.0000
O 8 3.4641 0.0000
O 9 5.2915 8.0000 0.0000
O 10 6.0000 9.1652 2.0000 0.0000
O 11 5.2915 8.7178 3.4641 2.0000 0.0000
O 12 2.6457 2.6458 7.9372 8.5440 7.5498 0.0000
O 13 4.5826 3.0000 9.8489 10.5357 9.5394 2.0000
O 14 5.5677 2.6457 10.5356 11.5326 10.8166 3.4641
O 15 6.2450 6.2450 5.5677 7.5498 8.5440 8.0000
O 16 3.4641 3.4641 5.2915 6.9282 7.2111 5.0000
O 17 4.5724 2.9654 7.0211 8.6767 8.8964 5.2642
O 18 7.9989 6.2868 8.9580 10.8869 11.6026 8.7664
O 19 8.5440 9.5394 5.1962 7.0000 8.6603 10.8166
O 20 7.9373 9.6437 3.6055 5.1962 7.0000 10.4403
C 21 2.6457 5.0000 3.0000 4.3590 4.5826 5.1961
C 22 1.7320 4.5826 3.6056 4.5826 4.3590 4.3589
C 23 1.0000 3.6055 4.5826 5.5678 5.1962 3.4641
C 24 1.7320 3.0000 5.0000 6.2450 6.0828 3.6055
C 25 3.0000 4.5826 3.6055 5.1962 5.5678 5.2915
C 26 3.6056 6.5575 1.7320 2.6458 3.0000 6.2450
C 27 4.5826 7.5498 1.0000 1.7321 2.6458 7.2111
C 28 5.0000 8.1853 1.7320 1.0001 1.7321 7.5498
C 29 2.0000 2.0000 6.0000 7.2111 6.9282 3.0000
C 30 4.5826 7.9372 2.6457 1.7321 1.0001 6.9999
C 31 3.6055 7.0000 3.0000 2.6458 1.7321 6.0000
C 32 2.6458 1.0000 7.5499 8.5441 7.9373 1.7321
C 33 3.0000 1.7320 8.1854 9.0001 8.1854 1.0001
C 34 4.0000 2.0000 9.1651 10.0000 9.1652 1.7321
C 35 4.5826 1.7320 9.5394 10.5357 9.8489 2.6458
C 36 4.3589 1.0000 9.0000 10.1489 9.6437 3.0000
C 37 3.4641 6.9282 4.0000 3.4641 2.0000 5.5677
C 38 5.1961 1.7320 9.5393 10.8166 10.4403 4.0000
C 39 4.5826 5.1962 4.3589 6.2450 7.0000 6.5574
C 40 5.5678 6.0828 4.5826 6.5575 7.5499 7.5498
C 41 4.3589 4.3589 5.1961 7.0000 7.5498 6.0000
C 42 5.1962 4.5826 6.0828 7.9373 8.5441 6.5574
C 43 6.0000 6.9282 4.0000 6.0000 7.2111 8.1853
C 44 6.0828 5.5678 6.2450 8.1854 9.0001 7.5498
C 45 5.2837 3.9654 6.9562 8.7417 9.1803 6.2195
C 46 6.9722 6.0348 7.2476 9.2029 10.0416 8.2252
C 47 7.0000 7.8102 4.5826 6.5575 7.9373 9.1651
C 48 5.5678 7.0000 3.0000 5.0001 6.2450 7.9372
C 49 6.2775 4.5755 7.8768 9.7077 10.2057 7.0063
C 50 7.0585 5.5992 8.0079 9.9199 10.6060 7.9794
C 51 7.5498 8.6602 4.3589 6.2450 7.8103 9.8488
C 52 6.2450 7.9373 2.6457 4.5826 6.0828 8.7178
C 53 7.2111 8.7178 3.4641 5.2915 6.9282 9.6437
C 54 9.1652 10.3923 5.2915 6.9282 8.7178 11.5326
H 55 2.6009 5.3371 2.7430 3.8787 3.9755 5.2330
H 56 2.2901 5.1928 3.0074 3.9755 3.8787 4.9340
H 57 0.8743 3.0074 5.1927 6.1810 5.7415 2.9435
H 58 2.2900 2.7431 5.3370 6.7055 6.6486 3.8242
H 59 3.3533 5.1927 3.0074 4.6696 5.2005 5.7744
H 60 4.0601 6.8180 1.2346 2.6009 3.3533 6.7055
H 61 4.4187 7.1976 0.8743 2.2901 3.2380 7.0643
H 62 5.3371 8.3955 1.2346 0.8744 2.2901 7.9350
H 63 2.5068 1.4332 6.5860 7.8279 7.5396 2.9561
H 64 2.5068 2.1943 5.9239 7.2796 7.1640 3.5889
H 65 4.4186 7.8437 3.2380 2.2901 0.8744 6.7114
H 66 3.0074 6.4284 3.3533 3.2380 2.2901 5.3800
H 67 2.2146 1.6200 7.3256 8.1966 7.4796 1.2347
H 68 2.3800 1.8397 7.5805 8.3800 7.5805 0.8743
H 69 3.7289 2.3716 8.9814 9.7049 8.7719 1.2347
H 70 5.0105 1.8397 9.8155 10.9007 10.2988 3.2380
H 71 4.3318 0.8743 8.7065 9.9521 9.5669 3.3533
H 72 1.7733 5.2101 4.0130 4.3433 3.5191 4.2029
H 73 0.6200 2.9436 5.8808 6.6200 5.8809 2.0699
H 74 4.0841 7.5482 4.0478 3.1995 1.4956 6.1504
H 75 3.5191 6.9559 4.6200 4.0131 2.3716 5.3762
H 76 2.8441 6.3082 4.0478 3.8121 2.5559 4.9941
H 77 5.8809 8.6201 0.6201 1.7732 3.5191 8.5255
H 78 6.3328 9.5825 2.6200 0.6200 1.7732 8.8161
H 79 5.5322 2.1114 10.0523 11.2716 10.8121 4.0478
H 80 5.7415 2.2901 9.9098 11.2555 10.9511 4.6201
H 81 4.9155 1.5200 9.0399 10.3788 10.0929 4.0477
H 82 5.2101 8.6686 4.0131 2.6200 0.6200 7.3256
H 83 3.1407 3.1408 8.4157 8.9210 7.8169 0.6200
H 84 5.1927 3.3533 10.4481 11.1537 10.1570 2.6200
H 85 5.9770 2.8292 10.8150 11.8931 11.2555 4.0131
H 86 7.5118 6.6546 7.4387 9.4189 10.3602 8.8303
H 87 7.3297 7.8743 5.1927 7.1725 8.5255 9.3864
H 88 4.9562 6.5241 2.7431 4.7207 5.8142 7.3542
H 89 6.4581 4.4187 8.3996 10.1970 10.6135 6.9487
H 90 6.1257 8.0774 2.0699 3.9755 5.5285 8.6686
H 91 4.8092 2.7056 7.5989 9.2167 9.3565 5.1790
H 92 8.1436 6.1752 9.4220 11.3270 11.9652 8.7230
H 93 7.8437 9.7593 3.2069 4.6695 6.5242 10.3992
H 94 9.6423 10.7158 5.9014 7.5482 9.3339 11.9603
H 95 9.5825 10.9336 5.4428 6.9559 8.8105 11.9968
H 96 8.7060 10.0966 4.6842 6.3082 8.1022 11.1230
O 13 O 14 O 15 O 16 O 17 O 18
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O 13 0.0000
O 14 2.0000 0.0000
O 15 9.1652 8.7178 0.0000
O 16 6.2450 6.0828 3.0000 0.0000
O 17 5.9654 5.2535 3.5022 1.7487 0.0000
O 18 9.2016 8.0245 3.5303 4.6485 3.5399 0.0000
O 19 12.2882 12.1243 3.6055 6.0827 7.0373 6.6094
O 20 12.1244 12.2882 4.5826 6.2450 7.5836 7.9976
C 21 7.0000 7.5498 4.3589 2.6457 4.3712 7.0693
C 22 6.2450 6.9999 5.1961 2.9999 4.5868 7.6173
C 23 5.2915 6.0000 5.2915 2.6457 3.9970 7.2755
C 24 5.1962 5.5677 4.5826 1.7320 2.9971 6.3083
C 25 6.9282 7.2111 3.4641 1.7320 3.4806 6.0693
C 26 8.1854 9.0000 5.5677 4.3589 6.0963 8.6142
C 27 9.1651 10.0000 6.0000 5.1961 6.9446 9.2355
C 28 9.5394 10.5356 6.9999 6.0827 7.8244 10.2192
C 29 4.3589 4.5826 5.0000 2.0000 2.6305 6.1404
C 30 9.0000 10.1488 7.5498 6.2449 7.9468 10.6057
C 31 8.0000 9.1651 7.2111 5.5677 7.2173 10.0693
C 32 2.6457 2.9999 6.5574 3.6056 3.5760 7.0472
C 33 1.7320 2.6457 7.5498 4.5826 4.5517 7.9819
C 34 1.0000 1.7320 8.1854 5.2915 4.9654 8.2232
C 35 1.7320 1.0000 7.9373 5.1962 4.5455 7.5817
C 36 2.6457 1.7320 7.0000 4.3589 3.5681 6.5904
C 37 7.5498 8.8881 7.9372 6.0000 7.5511 10.6037
C 38 3.4641 2.0000 6.9282 4.5826 3.4260 6.0246
C 39 7.9373 7.8102 1.7320 1.7320 3.0315 4.6529
C 40 8.8882 8.6602 1.0000 2.6457 3.6413 4.4273
C 41 7.2111 6.9282 2.0000 1.0000 2.0316 4.0694
C 42 7.5498 7.0000 1.7321 1.7321 1.7702 3.0693
C 43 9.6437 9.5394 1.7320 3.4641 4.6176 5.2623
C 44 8.5440 7.9372 1.0001 2.6458 2.6838 2.7152
C 45 6.9654 6.2039 2.6903 2.0073 1.0000 2.7153
C 46 9.0347 8.2134 1.7603 3.5081 3.0693 1.7702
C 47 10.5830 10.3923 2.0000 4.3589 5.3283 5.3519
C 48 9.5394 9.6436 2.6457 3.6055 5.0314 6.1506
C 49 7.5373 6.5282 3.0694 3.0490 1.7702 1.7702
C 50 8.5718 7.5630 2.7088 3.6691 2.7152 1.0000
C 51 11.3578 11.2694 2.9999 5.1961 6.2812 6.3034
C 52 10.3923 10.5830 3.4641 4.5826 6.0315 6.9943
C 53 11.2694 11.3578 3.6055 5.2915 6.5915 7.0620
C 54 13.0767 13.0000 4.5826 6.9282 7.9741 7.6010
H 55 7.1151 7.8169 4.9340 3.2380 4.9446 7.6893
H 56 6.8429 7.6200 5.2330 3.3533 5.0182 7.8857
H 57 4.7101 5.3800 5.4428 2.6008 3.7204 7.1262
H 58 5.2330 5.3763 4.2029 1.2347 2.3772 5.7143
H 59 7.4716 7.8143 3.5191 2.2900 4.0321 6.4028
H 60 8.6142 9.3254 5.2004 4.3318 6.0805 8.3797
H 61 8.9814 9.7048 5.3800 4.6695 6.4169 8.6275
H 62 9.9098 10.8149 6.7114 6.0633 7.8120 10.0223
H 63 4.0506 4.0630 5.1441 2.1944 2.3648 5.9043
H 64 4.8281 4.8384 4.4225 1.4332 2.0670 5.5441
H 65 8.7065 9.9520 7.9350 6.4221 8.0841 10.8846
H 66 7.3800 8.5571 7.0643 5.2004 6.7996 9.7734
H 67 2.6009 3.3533 6.8179 3.8242 4.0334 7.5467
H 68 2.2901 3.2380 7.1975 4.2029 4.3911 7.8925
H 69 0.8743 2.2900 8.3955 5.4428 5.3043 8.6551
H 70 2.2901 0.8743 7.8438 5.2331 4.3807 7.2250
H 71 3.2380 2.2901 6.4284 3.8787 2.9696 5.9773
H 72 6.1988 7.3256 6.6018 4.3433 5.8185 8.9876
H 73 3.9755 4.9562 6.4222 3.5191 4.4037 7.9026
H 74 8.1225 9.4933 8.3563 6.5442 8.1250 11.1195
H 75 7.3256 8.7695 8.4157 6.3328 7.8154 10.9678
H 76 6.9852 8.2852 7.5459 5.4718 6.9852 10.0997
H 77 10.4482 11.1537 5.9770 5.8809 7.6014 9.4206
H 78 10.8150 11.8930 8.1660 7.4715 9.2176 11.4897
H 79 3.1995 1.4956 7.5482 5.1724 4.0459 6.5656
H 80 4.0130 2.3716 6.9559 4.8213 3.4822 5.7336
H 81 3.8121 2.5558 6.3082 4.0019 2.8060 5.5002
H 82 9.2965 10.6613 8.9210 7.4070 9.0536 11.8842
H 83 1.7733 3.5191 8.6200 5.6200 5.8527 9.3373
H 84 0.6200 1.7732 9.5825 6.7056 6.2970 9.4190
H 85 2.6200 0.6201 8.6686 6.1648 5.1718 7.7286
H 86 9.6546 8.8222 1.8710 4.0532 3.6892 1.8859
H 87 10.7175 10.4108 1.7732 4.4726 5.2478 4.8971
H 88 8.9913 9.1697 2.8291 3.2069 4.7494 6.2341
H 89 7.3162 6.1727 3.6893 3.4079 1.8859 1.8859
H 90 10.4108 10.7175 4.0130 4.8212 6.3623 7.5386
H 91 5.6759 4.7972 4.0539 2.3086 0.6201 3.5985
H 92 9.0239 7.7398 4.0782 4.8917 3.5984 0.6200
H 93 12.1402 12.4042 5.0104 6.4221 7.8493 8.4777
H 94 13.4554 13.3004 4.7390 7.2581 8.1987 7.5511
H 95 13.5796 13.5515 5.1927 7.4716 8.5621 8.2168
H 96 12.7170 12.7227 4.5067 6.6400 7.7925 7.7007
O 19 O 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
O 19 0.0000
O 20 2.0000 0.0000
C 21 6.0000 5.2915 0.0000
C 22 7.0000 6.2450 1.0000 0.0000
C 23 7.5498 7.0000 1.7320 1.0000 0.0000
C 24 7.2111 6.9282 2.0000 1.7320 1.0000 0.0000
C 25 5.5678 5.1962 1.0000 1.7320 2.0000 1.7320
C 26 6.2450 5.0000 1.7321 2.0000 3.0000 3.6055
C 27 6.0828 4.5826 2.6458 3.0000 4.0000 4.5826
C 28 6.9282 5.2915 3.4641 3.6055 4.5826 5.2915
C 29 7.9372 7.8102 2.9999 2.6457 1.7320 1.0000
C 30 7.8102 6.2450 3.6055 3.4641 4.3589 5.1961
C 31 7.9373 6.5574 3.0000 2.6458 3.4641 4.3589
C 32 9.6437 9.5394 4.5826 4.0000 3.0000 2.6458
C 33 10.5830 10.3923 5.2915 4.5826 3.6056 3.4641
C 34 11.3578 11.2694 6.2450 5.5677 4.5826 4.3589
C 35 11.2694 11.3578 6.5574 6.0000 5.0000 4.5826
C 36 10.3923 10.5830 6.0000 5.5677 4.5826 4.0000
C 37 8.8882 7.5498 3.6056 3.0000 3.6055 4.5826
C 38 10.4403 10.8166 6.5574 6.2449 5.2915 4.5826
C 39 4.3589 4.5826 2.6457 3.4641 3.6055 3.0000
C 40 3.4641 4.0000 3.4641 4.3589 4.5826 4.0000
C 41 5.1961 5.5677 2.9999 3.6055 3.4641 2.6457
C 42 5.2915 6.0000 4.0000 4.5826 4.3589 3.4641
C 43 2.6457 3.0000 3.6055 4.5826 5.0000 4.5826
C 44 4.5826 5.5678 4.5826 5.2915 5.1962 4.3589
C 45 6.2893 7.0415 4.5977 5.0070 4.5812 3.6019
C 46 5.0070 6.2639 5.6113 6.2893 6.1272 5.2402
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C 51 6.0693 5.6239 0.0000
C 52 6.3160 6.1489 1.7321 0.0000
C 53 6.6283 6.3061 1.0001 1.0000 0.0000
C 54 7.6169 7.0487 1.7321 3.0000 2.0000 0.0000
H 55 6.2364 6.6893 5.3371 3.8242 4.8212 6.8179
H 56 6.3857 6.8864 5.7153 4.2029 5.2004 7.1975
H 57 5.4099 6.1843 6.9530 5.7745 6.7056 8.6142
H 58 4.0120 4.7688 6.1257 5.2330 6.0634 7.8437
H 59 5.0716 5.4076 4.2029 2.9436 3.8787 5.8142
H 60 7.1270 7.3967 4.7100 3.0074 3.9755 5.9434
H 61 7.4180 7.6516 4.6695 2.9435 3.8787 5.8142
H 62 8.8334 9.0524 5.5843 3.8787 4.6695 6.4284
H 63 4.1341 5.0644 7.3455 6.5339 7.3422 9.0740
H 64 3.7964 4.6402 6.5507 5.7470 6.5470 8.2784
H 65 9.4412 9.8853 7.4716 5.7414 6.6486 8.5255
H 66 8.2473 8.7748 7.1151 5.4428 6.4222 8.3955
H 67 5.7825 6.7484 8.8104 7.7952 8.6824 10.5178
H 68 6.1320 7.1061 9.1697 8.1292 9.0258 10.8731
H 69 6.9467 7.9677 10.5178 9.5271 10.4108 12.2321
H 70 5.6886 6.7272 10.4108 9.7594 10.5179 12.1402
H 71 4.3597 5.4012 9.0257 8.4454 9.1698 10.7520
H 72 7.3745 8.0004 7.1725 5.6200 6.6200 8.6200
H 73 6.1519 6.9934 7.9350 6.7056 7.6540 9.5825
H 74 9.5922 10.1206 8.1613 6.4445 7.3846 9.3023
H 75 9.3710 9.9762 8.5255 6.8428 7.8144 9.7747
H 76 8.5154 9.1065 7.7565 6.1022 7.0878 9.0684
H 77 8.4009 8.4860 4.4727 2.8292 3.5192 5.2100
H 78 10.2880 10.5193 6.8429 5.1927 5.8808 7.4716
H 79 5.1370 6.1582 10.2565 9.7531 10.4497 11.9726
H 80 4.3777 5.3791 9.7593 9.3864 10.0242 11.4562
H 81 3.9724 5.0077 9.0317 8.5817 9.2505 10.7436
H 82 10.4333 10.8848 8.3334 6.6018 7.4716 9.2900
H 83 7.5833 8.5663 10.4482 9.2900 10.2247 12.1254
H 84 7.7993 8.8397 11.8551 10.9336 11.7968 13.5796
H 85 6.3120 7.3333 11.3139 10.7175 11.4562 13.0386
H 86 2.3593 1.4559 4.4322 5.2578 5.2283 5.7199
H 87 4.7877 4.2556 1.4157 2.6200 2.2901 2.8292
H 88 5.2793 5.3030 2.6200 1.4158 2.2901 4.2101
H 89 0.6200 1.4558 6.6892 6.9133 7.2429 8.2335
H 90 6.7762 6.6692 2.2901 0.6200 1.4158 3.3533
H 91 1.8699 2.8972 6.8806 6.6516 7.2073 8.5643
H 92 1.8698 1.4157 6.9008 7.5377 7.6410 8.2171
H 93 8.0060 7.7158 2.2901 1.8396 1.4157 2.2900
H 94 7.7107 7.0713 2.1114 3.5505 2.5558 0.6200
H 95 8.2333 7.6687 2.2901 3.3533 2.3716 0.6200
H 96 7.5728 7.0805 1.5201 2.4825 1.4956 0.6200
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 0.3800 0.0000
H 57 2.4522 2.2400 0.0000
H 58 2.8315 2.8059 1.4158 0.0000
H 59 1.4158 1.7321 2.8315 2.4521 0.0000
H 60 1.5143 1.7732 3.9665 4.2100 2.0699 0.0000
H 61 1.8915 2.1385 4.3433 4.5826 2.3903 0.3800
H 62 3.0713 3.2069 5.4399 5.8808 3.7980 1.7320
H 63 3.9640 3.8564 1.8170 1.3135 3.7599 5.4197
H 64 3.4018 3.3548 1.6664 0.5870 3.0231 4.7953
H 65 3.2069 3.0713 4.8707 5.8079 4.5048 2.8315
H 66 2.1385 1.8915 3.4641 4.4726 3.5465 2.4522
H 67 4.5826 4.3433 2.1385 2.7014 4.8707 6.0953
H 68 4.8399 4.5826 2.4202 3.0714 5.1961 6.3470
H 69 6.2450 5.9770 3.8358 4.3929 6.6018 7.7469
H 70 7.1231 6.9508 4.7207 4.5827 7.0323 8.6201
H 71 6.0954 5.9770 3.8358 3.3800 5.8193 7.5498
H 72 1.8397 1.4674 2.2901 3.4457 3.1644 2.8736
H 73 3.1644 2.8736 1.0000 2.2901 3.7759 4.6468
H 74 3.4618 3.2349 4.6722 5.7778 4.8517 3.4558
H 75 3.4849 3.1864 4.2100 5.4399 4.9003 3.8390
H 76 2.6216 2.3136 3.4507 4.6166 4.0348 3.1297
H 77 3.3533 3.6056 5.8050 5.9543 3.6056 1.8397
H 78 4.3589 4.4186 6.5813 7.1901 5.2331 3.1644
H 79 7.4278 7.2968 5.1184 4.7270 7.1636 8.8911
H 80 7.3796 7.2920 5.2101 4.5826 6.9507 8.7923
H 81 6.5027 6.4167 4.3519 3.7086 6.0909 7.9174
H 82 4.2029 4.0538 5.7415 6.7523 5.5040 3.7759
H 83 5.7415 5.4271 3.5191 4.4422 6.3492 7.1901
H 84 7.7106 7.4443 5.2915 5.7415 8.0260 9.2137
H 85 8.1227 7.9482 5.7153 5.5678 8.0195 9.6200
H 86 6.6199 6.8819 6.6533 5.2730 5.2307 7.0353
H 87 5.4752 5.8321 6.6200 5.5678 4.1416 5.2330
H 88 2.7431 3.1166 4.4186 3.8174 1.6041 2.4694
H 89 6.6381 6.7610 5.6056 4.2454 5.5374 7.6043
H 90 3.6055 3.9755 5.7335 5.3420 2.9436 2.5910
H 91 5.4362 5.4814 3.9909 2.7425 4.5984 6.6286
H 92 8.0201 8.1943 7.2778 5.8818 6.7786 8.7905
H 93 5.2915 5.6519 7.4654 7.0382 4.6695 4.1053
H 94 7.3469 7.7269 9.0612 8.2271 6.2895 6.5238
H 95 7.1725 7.5498 9.0652 8.3506 6.2450 6.1987
H 96 6.3056 6.6837 8.1898 7.4921 5.3684 5.3720
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 1.4157 0.0000
H 63 5.7979 7.0347 0.0000
H 64 5.1685 6.4598 0.7971 0.0000
H 65 2.8059 2.2400 6.6727 6.3134 0.0000
H 66 2.6200 2.8059 5.2737 4.9524 1.4157 0.0000
H 67 6.4697 7.5028 1.7254 2.3955 6.6109 5.2089
H 68 6.7181 7.7087 2.1012 2.7751 6.7181 5.3308
H 69 8.1153 9.0638 3.2552 4.0148 7.9275 6.5783
H 70 9.0001 10.1570 3.2725 4.0288 9.4273 8.0178
H 71 7.9275 9.1651 2.1323 2.7986 8.6935 7.2796
H 72 3.1644 3.7759 4.1068 3.8679 2.6457 1.2347
H 73 5.0104 5.9542 2.1693 2.3584 5.0104 3.6055
H 74 3.5064 3.1297 6.4883 6.2325 0.9137 1.3470
H 75 3.9665 3.8390 6.0004 5.8395 1.7320 1.4158
H 76 3.3110 3.4558 5.2629 5.0430 1.7270 0.6950
H 77 1.4674 1.2346 7.2058 6.5410 3.4457 3.7759
H 78 2.8736 1.4674 8.2734 7.7567 2.2901 3.4457
H 79 9.2693 10.4940 3.4714 4.1449 9.9377 8.5221
H 80 9.1652 10.4482 3.4401 3.9970 10.0793 8.6686
H 81 8.2908 9.5714 2.5682 3.1223 9.2226 7.8148
H 82 3.7058 2.8736 7.5562 7.2409 1.0001 2.2901
H 83 7.5414 8.3485 3.5650 4.2079 6.9999 5.7153
H 84 9.5825 10.5239 4.5177 5.3074 9.3254 8.0000
H 85 10.0000 11.1537 4.2619 5.0066 10.3862 8.9814
H 86 7.2319 8.5771 5.8744 5.3008 9.7169 8.7573
H 87 5.2915 6.4221 6.6669 5.8977 8.0643 7.4716
H 88 2.5910 3.8856 5.1183 4.3324 5.2915 4.6695
H 89 7.9076 9.3229 4.1760 3.9520 9.8298 8.5957
H 90 2.4693 3.2944 6.6547 5.8840 5.2330 5.0431
H 91 6.9724 8.3572 2.4248 2.3284 8.5294 7.2122
H 92 9.0531 10.4578 5.9351 5.6530 11.2256 10.0713
H 93 3.8856 4.2418 8.3466 7.5657 6.4222 6.5033
H 94 6.4062 7.0451 9.4288 8.6373 9.1323 8.9740
H 95 6.0360 6.5241 9.5982 8.8013 8.6783 8.6451
H 96 5.2286 5.8124 8.7489 7.9518 7.9208 7.8233
H 67 H 68 H 69 H 70 H 71 H 72
------------------------------------------------------------------
H 67 0.0000
H 68 0.3800 0.0000
H 69 1.7321 1.4158 0.0000
H 70 2.8316 2.8060 2.2400 0.0000
H 71 2.4522 2.6200 2.8059 1.4158 0.0000
H 72 3.9755 4.1053 5.3801 6.7834 6.0678 0.0000
H 73 1.6041 1.7600 3.1167 4.4187 3.8175 2.3716
H 74 6.1984 6.2594 7.3820 9.0300 8.4151 2.3825
H 75 5.5285 5.5545 6.6110 8.3507 7.8292 2.0000
H 76 4.9716 5.0475 6.2164 7.8025 7.1752 1.1751
H 77 7.9350 8.1854 9.5826 10.4353 9.3255 4.5380
H 78 8.5440 8.7065 10.0000 11.2880 10.3862 4.6200
H 79 3.4558 3.5064 3.1296 0.9137 1.3470 7.2960
H 80 3.8390 3.9666 3.8389 1.7320 1.4158 7.4655
H 81 3.1297 3.3110 3.4557 1.7270 0.6949 6.6201
H 82 7.3542 7.4252 8.5572 10.1850 9.5298 3.4641
H 83 1.8397 1.4674 1.2347 3.4458 3.7759 4.5826
H 84 3.1644 2.8736 1.4673 2.2901 3.4458 6.8180
H 85 3.7760 3.7059 2.8736 1.0000 2.2901 7.7469
H 86 7.5992 7.9727 8.9819 7.9655 6.5890 8.1601
H 87 8.2618 8.6356 9.9125 9.5394 8.1292 7.2920
H 88 6.3988 6.7389 8.1292 8.3495 7.0468 4.5826
H 89 5.7466 6.0787 6.7808 5.3575 4.0919 7.6666
H 90 7.8102 8.1292 9.5394 9.9125 8.6356 5.3371
H 91 3.9723 4.3073 5.0768 3.9329 2.5489 6.1778
H 92 7.5215 7.8535 8.5249 6.9690 5.7861 9.2310
H 93 9.5394 9.8602 11.2694 11.5870 10.2817 6.9530
H 94 10.9175 11.2783 12.6200 12.4346 11.0348 9.1621
H 95 11.0075 11.3578 12.7289 12.6954 11.3139 8.9461
H 96 10.1403 10.4890 11.8640 11.8709 10.4982 8.0890
H 73 H 74 H 75 H 76 H 77 H 78
------------------------------------------------------------------
H 73 0.0000
H 74 4.6314 0.0000
H 75 4.0130 0.8768 0.0000
H 76 3.3952 1.2400 0.8768 0.0000
H 77 6.4759 4.3108 4.9592 4.4626 0.0000
H 78 6.9507 3.1552 4.0130 3.9475 2.3715 0.0000
H 79 4.9744 9.6052 8.9706 8.3674 10.6714 11.6933
H 80 5.2331 9.8221 9.2441 8.5828 10.5240 11.7106
H 81 4.4309 8.9863 8.4300 7.7488 9.6550 10.8353
H 82 5.7745 1.1752 2.0000 2.3826 4.1077 2.3716
H 83 2.6008 6.3790 5.5677 5.2731 8.9941 9.1610
H 84 4.5826 8.7364 7.9350 7.6034 11.0498 11.4347
H 85 5.3763 9.9616 9.2592 8.7421 11.4348 12.2743
H 86 7.5628 10.0783 10.0602 9.1836 7.8445 10.0343
H 87 7.6200 8.6481 8.8822 8.0540 5.4400 7.7883
H 88 5.3763 5.8456 6.0828 5.2657 3.1865 5.3371
H 89 6.2751 9.9341 9.6665 8.8239 8.9360 10.7687
H 90 6.6237 5.9725 6.4222 5.7190 2.2146 4.5826
H 91 4.5657 8.5202 8.1613 7.3518 8.1852 9.7470
H 92 8.0012 11.4182 11.2239 10.3634 9.9018 11.9238
H 93 8.3506 7.2524 7.8169 7.1959 3.0074 5.1962
H 94 10.0399 9.9014 10.3601 9.6423 5.8285 8.0910
H 95 10.0209 9.4853 10.0017 9.3277 5.2915 7.4716
H 96 9.1443 8.7060 9.1937 8.5010 4.5919 6.8522
H 79 H 80 H 81 H 82 H 83 H 84
------------------------------------------------------------------
H 79 0.0000
H 80 0.8768 0.0000
H 81 1.2399 0.8769 0.0000
H 82 10.7415 10.9295 10.0835 0.0000
H 83 4.3108 4.9592 4.4626 7.5498 0.0000
H 84 3.1552 4.0131 3.9474 9.9098 2.3716 0.0000
H 85 1.1752 2.0000 2.3825 11.1236 4.1078 2.3716
H 86 7.4702 6.7312 6.2761 10.7112 9.4388 9.9780
H 87 9.2880 8.7178 8.0492 8.9941 10.0017 11.1707
H 88 8.3634 8.0270 7.2076 6.2450 7.9372 9.5270
H 89 4.7387 3.9390 3.6305 10.8148 7.5044 7.5351
H 90 9.9612 9.6425 8.8176 6.0634 9.2230 10.9687
H 91 3.5183 2.9031 2.2853 9.4854 5.7420 5.9592
H 92 6.2600 5.4066 5.2594 12.2228 9.2760 9.2038
H 93 11.5920 11.2240 10.4212 7.1151 10.9510 12.6954
H 94 12.2263 11.6762 10.9906 9.9042 12.5594 13.9446
H 95 12.5465 12.0430 11.3209 9.3975 12.5830 14.0917
H 96 11.7463 11.2662 10.5273 8.6767 11.7081 13.2335
H 85 H 86 H 87 H 88 H 89 H 90
------------------------------------------------------------------
H 85 0.0000
H 86 8.6422 0.0000
H 87 10.3923 3.0199 0.0000
H 88 9.3120 4.6988 2.8059 0.0000
H 89 5.9114 2.8788 5.4047 5.8434 0.0000
H 90 10.8857 5.8341 3.2400 1.6200 7.3620 0.0000
H 91 4.6674 4.0402 5.8148 5.3655 1.7749 6.9800
H 92 7.4065 2.4984 5.4994 6.7185 1.7750 8.0693
H 93 12.5498 6.6414 3.6739 3.2380 8.6165 1.7320
H 94 13.3132 5.6908 2.9659 4.6900 8.3206 3.9390
H 95 13.6027 6.3370 3.4457 4.6469 8.8504 3.6200
H 96 12.7882 5.8153 2.8250 3.7712 8.1926 2.7824
H 91 H 92 H 93 H 94 H 95 H 96
------------------------------------------------------------------
H 91 0.0000
H 92 3.5494 0.0000
H 93 8.4690 9.0560 0.0000
H 94 8.7744 8.1707 2.9055 0.0000
H 95 9.1564 8.8334 2.2901 0.8768 0.0000
H 96 8.3950 8.3096 1.6779 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.3365796496
O 2 -0.3312552772
O 3 -0.3430664460
O 4 -0.3460506470
O 5 -0.3863478242
O 6 -0.4532175562
O 7 -0.3864869325
O 8 -0.3430807285
O 9 -0.3841039397
O 10 -0.3864021520
O 11 -0.3865794045
O 12 -0.3841040899
O 13 -0.3864021525
O 14 -0.3865794045
O 15 -0.4506651333
O 16 -0.2829962697
O 17 -0.5058106449
O 18 -0.5065291418
O 19 -0.4914385571
O 20 -0.5032858744
C 21 0.1519315986
C 22 0.1155486187
C 23 0.1119929571
C 24 0.1143579630
C 25 0.2315099327
C 26 0.1884838880
C 27 0.1341238165
C 28 0.1139722859
C 29 0.0795916839
C 30 0.1094778938
C 31 0.0873067576
C 32 0.1878985759
C 33 0.1341097553
C 34 0.1139721365
C 35 0.1094778926
C 36 0.0873065720
C 37 -0.0360598576
C 38 -0.0360598583
C 39 0.2137533573
C 40 0.1810399930
C 41 0.2381715530
C 42 0.1091733840
C 43 0.0247485535
C 44 0.1465356981
C 45 0.1347890126
C 46 0.0231050594
C 47 -0.0055293981
C 48 -0.0472782788
C 49 0.0222535433
C 50 0.1238539029
C 51 0.1619377997
C 52 -0.0158506013
C 53 0.1584733683
C 54 0.0789623860
H 55 0.0686798627
H 56 0.0648098190
H 57 0.0646741230
H 58 0.0647126567
H 59 0.1084237992
H 60 0.0937532730
H 61 0.0670952840
H 62 0.0647568943
H 63 0.0587447905
H 64 0.0587447905
H 65 0.0645839747
H 66 0.0620747639
H 67 0.0937394201
H 68 0.0670951402
H 69 0.0647568938
H 70 0.0645839747
H 71 0.0620747632
H 72 0.2100058923
H 73 0.2100035548
H 74 0.0255358504
H 75 0.0255358504
H 76 0.0255358504
H 77 0.2101104719
H 78 0.2100050279
H 79 0.0255358504
H 80 0.0255358504
H 81 0.0255358504
H 82 0.2100020391
H 83 0.2101104712
H 84 0.2100050279
H 85 0.2100020391
H 86 0.0691177093
H 87 0.0662310555
H 88 0.0625755856
H 89 0.0690915232
H 90 0.0655344165
H 91 0.2921657273
H 92 0.2921359626
H 93 0.2922977035
H 94 0.0659954490
H 95 0.0659954490
H 96 0.0659954490
BOND ANGLES
22 21 1 C3 C3 O3 119.998
25 21 1 C3 C3 O3 120.001
55 21 1 HC C3 O3 59.995
27 26 1 C3 C3 O3 119.999
60 26 1 HC C3 O3 59.999
25 2 24 C3 O3 C3 120.001
2 24 29 O3 C3 C3 120.001
2 24 58 O3 C3 HC 59.998
24 2 25 C3 O3 C3 120.001
2 25 59 O3 C3 HC 179.974
31 3 26 C3 O3 C3 120.001
3 26 1 O3 C3 O3 120.001
3 26 27 O3 C3 C3 120.001
3 26 60 O3 C3 HC 179.974
26 3 31 C3 O3 C3 120.001
3 31 37 O3 C3 C3 120.001
3 31 66 O3 C3 HC 60.002
33 32 4 C3 C3 O3 119.998
32 4 29 C3 O3 C3 119.998
67 32 4 HC C3 O3 59.995
32 4 29 C3 O3 C3 119.998
23 22 5 C3 C3 O3 120.001
22 5 72 C3 O3 HO 119.998
56 22 5 HC C3 O3 59.995
22 5 72 C3 O3 HO 119.998
39 6 25 Car O3 C3 120.001
6 25 59 O3 C3 HC 59.998
25 6 39 C3 O3 Car 120.001
6 39 40 O3 Car Car 120.001
6 39 41 O3 Car Car 119.999
24 23 7 C3 C3 O3 120.001
23 7 73 C3 O3 HO 120.002
57 23 7 HC C3 O3 59.998
23 7 73 C3 O3 HO 120.002
36 8 32 C3 O3 C3 119.999
8 32 4 O3 C3 O3 120.001
8 32 33 O3 C3 C3 120.001
8 32 67 O3 C3 HC 179.974
32 8 36 C3 O3 C3 119.999
8 36 38 O3 C3 C3 119.999
8 36 71 O3 C3 HC 59.999
28 27 9 C3 C3 O3 120.001
27 9 77 C3 O3 HO 119.997
61 27 9 HC C3 O3 59.998
27 9 77 C3 O3 HO 119.997
30 28 10 C3 C3 O3 119.998
28 10 78 C3 O3 HO 120.000
62 28 10 HC C3 O3 60.002
28 10 78 C3 O3 HO 120.000
31 30 11 C3 C3 O3 120.001
30 11 82 C3 O3 HO 119.998
65 30 11 HC C3 O3 60.002
30 11 82 C3 O3 HO 119.998
34 33 12 C3 C3 O3 120.001
33 12 83 C3 O3 HO 119.998
68 33 12 HC C3 O3 59.995
33 12 83 C3 O3 HO 119.998
35 34 13 C3 C3 O3 120.001
34 13 84 C3 O3 HO 120.002
69 34 13 HC C3 O3 59.998
34 13 84 C3 O3 HO 120.002
36 35 14 C3 C3 O3 120.001
35 14 85 C3 O3 HO 120.002
70 35 14 HC C3 O3 59.998
35 14 85 C3 O3 HO 120.002
44 15 40 Car O2 Car 120.001
15 40 43 O2 Car Car 119.999
40 15 44 Car O2 Car 120.001
15 44 46 O2 Car Car 119.116
91 17 45 HO O3 Car 119.995
17 45 49 O3 Car Car 120.225
45 17 91 Car O3 HO 119.995
92 18 50 HO O3 Car 119.990
50 18 92 Car O3 HO 119.990
54 19 51 C3 O3 Car 119.998
19 51 53 O3 Car Car 119.998
51 19 54 Car O3 C3 119.998
19 54 94 O3 C3 HC 89.996
19 54 95 O3 C3 HC 179.974
19 54 96 O3 C3 HC 90.004
93 20 53 HO O3 Car 119.998
53 20 93 Car O3 HO 119.998
1 21 22 O3 C3 C3 119.998
21 22 5 C3 C3 O3 119.998
21 22 23 C3 C3 C3 120.001
21 22 56 C3 C3 HC 60.003
25 21 22 C3 C3 C3 120.001
21 22 5 C3 C3 O3 119.998
21 22 23 C3 C3 C3 120.001
21 22 56 C3 C3 HC 60.003
55 21 22 HC C3 C3 60.003
21 22 5 C3 C3 O3 119.998
21 22 23 C3 C3 C3 120.001
21 22 56 C3 C3 HC 60.003
1 21 25 O3 C3 C3 120.001
21 25 59 C3 C3 HC 60.002
22 21 25 C3 C3 C3 120.001
21 25 59 C3 C3 HC 60.002
55 21 25 HC C3 C3 179.974
21 25 59 C3 C3 HC 60.002
1 21 55 O3 C3 HC 59.995
22 21 55 C3 C3 HC 60.003
25 21 55 C3 C3 HC 179.974
5 22 23 O3 C3 C3 120.001
22 23 7 C3 C3 O3 120.001
22 23 24 C3 C3 C3 119.999
22 23 57 C3 C3 HC 179.974
56 22 23 HC C3 C3 179.974
22 23 7 C3 C3 O3 120.001
22 23 24 C3 C3 C3 119.999
22 23 57 C3 C3 HC 179.974
5 22 56 O3 C3 HC 59.995
23 22 56 C3 C3 HC 179.974
7 23 24 O3 C3 C3 120.001
23 24 29 C3 C3 C3 119.999
23 24 58 C3 C3 HC 179.974
57 23 24 HC C3 C3 60.002
23 24 29 C3 C3 C3 119.999
23 24 58 C3 C3 HC 179.974
7 23 57 O3 C3 HC 59.998
24 23 57 C3 C3 HC 60.002
58 24 29 HC C3 C3 60.002
24 29 63 C3 C3 HC 160.002
24 29 64 C3 C3 HC 80.004
29 24 58 C3 C3 HC 60.002
1 26 27 O3 C3 C3 119.999
26 27 9 C3 C3 O3 120.001
26 27 28 C3 C3 C3 119.999
26 27 61 C3 C3 HC 60.002
60 26 27 HC C3 C3 59.999
26 27 9 C3 C3 O3 120.001
26 27 28 C3 C3 C3 119.999
26 27 61 C3 C3 HC 60.002
1 26 60 O3 C3 HC 59.999
27 26 60 C3 C3 HC 59.999
9 27 28 O3 C3 C3 120.001
27 28 10 C3 C3 O3 120.001
27 28 30 C3 C3 C3 120.001
27 28 62 C3 C3 HC 59.999
61 27 28 HC C3 C3 179.974
27 28 10 C3 C3 O3 120.001
27 28 30 C3 C3 C3 120.001
27 28 62 C3 C3 HC 59.999
9 27 61 O3 C3 HC 59.998
28 27 61 C3 C3 HC 179.974
10 28 30 O3 C3 C3 119.998
28 30 11 C3 C3 O3 119.998
28 30 31 C3 C3 C3 120.001
28 30 65 C3 C3 HC 179.974
62 28 30 HC C3 C3 179.974
28 30 11 C3 C3 O3 119.998
28 30 31 C3 C3 C3 120.001
28 30 65 C3 C3 HC 179.974
10 28 62 O3 C3 HC 60.002
30 28 62 C3 C3 HC 179.974
64 29 63 HC C3 HC 79.999
63 29 64 HC C3 HC 79.999
11 30 31 O3 C3 C3 120.001
30 31 37 C3 C3 C3 120.001
30 31 66 C3 C3 HC 179.974
65 30 31 HC C3 C3 59.999
30 31 37 C3 C3 C3 120.001
30 31 66 C3 C3 HC 179.974
11 30 65 O3 C3 HC 60.002
31 30 65 C3 C3 HC 59.999
66 31 37 HC C3 C3 59.998
31 37 74 C3 C3 HC 90.000
31 37 75 C3 C3 HC 179.974
31 37 76 C3 C3 HC 90.000
37 31 66 C3 C3 HC 59.998
4 32 33 O3 C3 C3 119.998
32 33 12 C3 C3 O3 119.998
32 33 34 C3 C3 C3 120.001
32 33 68 C3 C3 HC 60.003
67 32 33 HC C3 C3 60.003
32 33 12 C3 C3 O3 119.998
32 33 34 C3 C3 C3 120.001
32 33 68 C3 C3 HC 60.003
4 32 67 O3 C3 HC 59.995
33 32 67 C3 C3 HC 60.003
12 33 34 O3 C3 C3 120.001
33 34 13 C3 C3 O3 120.001
33 34 35 C3 C3 C3 119.999
33 34 69 C3 C3 HC 60.002
68 33 34 HC C3 C3 179.974
33 34 13 C3 C3 O3 120.001
33 34 35 C3 C3 C3 119.999
33 34 69 C3 C3 HC 60.002
12 33 68 O3 C3 HC 59.995
34 33 68 C3 C3 HC 179.974
13 34 35 O3 C3 C3 120.001
34 35 14 C3 C3 O3 119.999
34 35 36 C3 C3 C3 120.001
34 35 70 C3 C3 HC 179.974
69 34 35 HC C3 C3 179.974
34 35 14 C3 C3 O3 119.999
34 35 36 C3 C3 C3 120.001
34 35 70 C3 C3 HC 179.974
13 34 69 O3 C3 HC 59.998
35 34 69 C3 C3 HC 179.974
14 35 36 O3 C3 C3 120.001
35 36 38 C3 C3 C3 120.001
35 36 71 C3 C3 HC 179.974
70 35 36 HC C3 C3 60.003
35 36 38 C3 C3 C3 120.001
35 36 71 C3 C3 HC 179.974
14 35 70 O3 C3 HC 59.998
36 35 70 C3 C3 HC 60.003
71 36 38 HC C3 C3 59.999
36 38 79 C3 C3 HC 90.001
36 38 80 C3 C3 HC 179.974
36 38 81 C3 C3 HC 89.999
38 36 71 C3 C3 HC 59.999
75 37 74 HC C3 HC 90.000
76 37 74 HC C3 HC 179.974
74 37 75 HC C3 HC 90.000
76 37 75 HC C3 HC 90.000
74 37 76 HC C3 HC 179.974
75 37 76 HC C3 HC 90.000
80 38 79 HC C3 HC 89.995
81 38 79 HC C3 HC 179.974
79 38 80 HC C3 HC 89.995
81 38 80 HC C3 HC 90.005
79 38 81 HC C3 HC 179.974
80 38 81 HC C3 HC 90.005
41 39 40 Car Car Car 120.001
39 40 43 Car Car Car 120.001
40 39 41 Car Car Car 120.001
39 41 42 Car Car Car 120.001
45 42 44 Car Car Car 120.886
42 44 46 Car Car Car 120.886
44 42 45 Car Car Car 120.886
42 45 49 Car Car Car 119.554
48 43 47 Car Car Car 120.001
43 47 51 Car Car Car 120.001
43 47 87 Car Car HC 120.002
47 43 48 Car Car Car 120.001
43 48 52 Car Car Car 120.001
43 48 88 Car Car HC 120.001
86 46 50 HC Car Car 120.225
50 46 86 Car Car HC 120.225
87 47 51 HC Car Car 119.998
47 51 53 Car Car Car 120.001
51 47 87 Car Car HC 119.998
88 48 52 HC Car Car 119.998
48 52 53 Car Car Car 119.998
48 52 90 Car Car HC 120.000
52 48 88 Car Car HC 119.998
89 49 50 HC Car Car 120.225
50 49 89 Car Car HC 120.225
90 52 53 HC Car Car 120.002
53 52 90 Car Car HC 120.002
95 54 94 HC C3 HC 90.000
96 54 94 HC C3 HC 179.974
94 54 95 HC C3 HC 90.000
96 54 95 HC C3 HC 90.000
94 54 96 HC C3 HC 179.974
95 54 96 HC C3 HC 90.000
TORSION ANGLES
22 21 1 26 0.026
25 21 1 26 179.974
55 21 1 26 0.026
3 26 1 21 0.026
27 26 1 21 179.974
60 26 1 21 179.974
25 2 24 23 0.026
25 2 24 29 179.974
25 2 24 58 179.974
24 2 25 6 179.974
24 2 25 21 0.026
24 2 25 59 179.974
31 3 26 1 179.974
31 3 26 27 0.026
31 3 26 60 180.000
26 3 31 30 0.026
26 3 31 37 179.974
26 3 31 66 179.974
32 4 29 24 179.974
32 4 29 63 0.026
32 4 29 64 0.026
8 32 4 29 0.026
33 32 4 29 179.974
67 32 4 29 179.974
21 22 5 72 179.974
23 22 5 72 0.026
56 22 5 72 179.974
39 6 25 2 0.026
39 6 25 21 179.974
39 6 25 59 179.974
25 6 39 40 179.974
25 6 39 41 0.026
22 23 7 73 179.974
24 23 7 73 0.026
57 23 7 73 0.026
36 8 32 4 179.974
36 8 32 33 0.026
36 8 32 67 179.974
32 8 36 35 0.026
32 8 36 38 179.974
32 8 36 71 179.974
26 27 9 77 179.974
28 27 9 77 0.026
61 27 9 77 179.974
27 28 10 78 179.974
30 28 10 78 0.026
62 28 10 78 179.974
28 30 11 82 179.974
31 30 11 82 0.026
65 30 11 82 0.026
32 33 12 83 179.974
34 33 12 83 0.026
68 33 12 83 179.974
33 34 13 84 179.974
35 34 13 84 0.026
69 34 13 84 179.974
34 35 14 85 179.974
36 35 14 85 0.026
70 35 14 85 0.026
44 15 40 39 0.026
44 15 40 43 179.974
40 15 44 42 0.026
40 15 44 46 179.974
91 17 45 42 179.974
91 17 45 49 0.026
92 18 50 46 179.974
92 18 50 49 0.026
54 19 51 47 179.974
54 19 51 53 0.026
51 19 54 94 179.974
51 19 54 95 179.974
51 19 54 96 0.026
93 20 53 51 179.974
93 20 53 52 0.026
1 21 22 5 0.026
1 21 22 23 179.974
1 21 22 56 0.026
25 21 22 5 179.974
25 21 22 23 0.026
25 21 22 56 179.974
55 21 22 5 0.026
55 21 22 23 179.974
55 21 22 56 0.026
1 21 25 2 179.974
1 21 25 6 0.026
1 21 25 59 0.026
22 21 25 2 0.026
22 21 25 6 179.974
22 21 25 59 179.974
55 21 25 2 179.974
55 21 25 6 0.026
55 21 25 59 0.026
5 22 23 7 0.026
5 22 23 24 179.974
5 22 23 57 0.026
21 22 23 7 179.974
21 22 23 24 0.026
21 22 23 57 179.974
56 22 23 7 0.026
56 22 23 24 179.974
56 22 23 57 0.026
7 23 24 2 179.974
7 23 24 29 0.026
7 23 24 58 179.974
22 23 24 2 0.026
22 23 24 29 179.974
22 23 24 58 0.026
57 23 24 2 179.974
57 23 24 29 0.026
57 23 24 58 179.974
2 24 29 4 179.974
2 24 29 63 0.026
2 24 29 64 0.026
23 24 29 4 0.026
23 24 29 63 179.974
23 24 29 64 179.974
58 24 29 4 179.974
58 24 29 63 0.026
58 24 29 64 0.026
1 26 27 9 0.026
1 26 27 28 179.974
1 26 27 61 0.026
3 26 27 9 179.974
3 26 27 28 0.026
3 26 27 61 179.974
60 26 27 9 0.026
60 26 27 28 179.974
60 26 27 61 0.026
9 27 28 10 0.026
9 27 28 30 179.974
9 27 28 62 0.026
26 27 28 10 179.974
26 27 28 30 0.026
26 27 28 62 179.974
61 27 28 10 0.026
61 27 28 30 179.974
61 27 28 62 0.026
10 28 30 11 0.026
10 28 30 31 179.974
10 28 30 65 180.000
27 28 30 11 179.974
27 28 30 31 0.026
27 28 30 65 180.000
62 28 30 11 180.000
62 28 30 31 180.000
62 28 30 65 180.000
11 30 31 3 179.974
11 30 31 37 0.026
11 30 31 66 0.026
28 30 31 3 0.026
28 30 31 37 179.974
28 30 31 66 179.974
65 30 31 3 179.974
65 30 31 37 0.026
65 30 31 66 0.026
3 31 37 74 179.974
3 31 37 75 180.000
3 31 37 76 0.026
30 31 37 74 0.026
30 31 37 75 180.000
30 31 37 76 179.974
66 31 37 74 179.974
66 31 37 75 180.000
66 31 37 76 0.026
4 32 33 12 0.026
4 32 33 34 179.974
4 32 33 68 0.026
8 32 33 12 179.974
8 32 33 34 0.026
8 32 33 68 179.974
67 32 33 12 0.026
67 32 33 34 179.974
67 32 33 68 0.026
12 33 34 13 0.026
12 33 34 35 179.974
12 33 34 69 0.026
32 33 34 13 179.974
32 33 34 35 0.026
32 33 34 69 179.974
68 33 34 13 0.026
68 33 34 35 179.974
68 33 34 69 0.026
13 34 35 14 0.026
13 34 35 36 179.974
13 34 35 70 0.026
33 34 35 14 179.974
33 34 35 36 0.026
33 34 35 70 179.974
69 34 35 14 0.026
69 34 35 36 179.974
69 34 35 70 0.026
14 35 36 8 179.974
14 35 36 38 0.026
14 35 36 71 180.000
34 35 36 8 0.026
34 35 36 38 179.974
34 35 36 71 180.000
70 35 36 8 179.974
70 35 36 38 0.026
70 35 36 71 180.000
8 36 38 79 179.974
8 36 38 80 179.974
8 36 38 81 0.026
35 36 38 79 0.026
35 36 38 80 0.026
35 36 38 81 179.974
71 36 38 79 179.974
71 36 38 80 179.974
71 36 38 81 0.026
6 39 40 15 179.974
6 39 40 43 0.026
41 39 40 15 0.026
41 39 40 43 179.974
6 39 41 16 0.026
6 39 41 42 179.974
40 39 41 16 179.974
40 39 41 42 0.026
15 40 43 47 0.026
15 40 43 48 179.974
39 40 43 47 179.974
39 40 43 48 0.026
16 41 42 44 179.974
16 41 42 45 0.026
39 41 42 44 0.026
39 41 42 45 179.974
41 42 44 15 0.026
41 42 44 46 179.974
45 42 44 15 179.974
45 42 44 46 0.026
41 42 45 17 0.026
41 42 45 49 179.974
44 42 45 17 179.974
44 42 45 49 0.026
40 43 47 51 179.974
40 43 47 87 0.026
48 43 47 51 0.026
48 43 47 87 179.974
40 43 48 52 179.974
40 43 48 88 0.026
47 43 48 52 0.026
47 43 48 88 179.974
15 44 46 50 179.974
15 44 46 86 0.026
42 44 46 50 0.026
42 44 46 86 179.974
17 45 49 50 179.974
17 45 49 89 0.026
42 45 49 50 0.026
42 45 49 89 179.974
44 46 50 18 179.974
44 46 50 49 0.026
86 46 50 18 0.026
86 46 50 49 179.974
43 47 51 19 179.974
43 47 51 53 0.026
87 47 51 19 0.026
87 47 51 53 179.974
43 48 52 53 0.026
43 48 52 90 179.974
88 48 52 53 179.974
88 48 52 90 0.026
45 49 50 18 179.974
45 49 50 46 0.026
89 49 50 18 0.026
89 49 50 46 179.974
19 51 53 20 0.026
19 51 53 52 179.974
47 51 53 20 179.974
47 51 53 52 0.026
48 52 53 20 179.974
48 52 53 51 0.026
90 52 53 20 0.026
90 52 53 51 179.974
CHIRAL ATOMS
C 21 is chiral: counterclockwise
C 22 is chiral: counterclockwise
C 23 is chiral: clockwise
C 24 is chiral: clockwise
C 25 is chiral: counterclockwise
C 26 is chiral: counterclockwise
C 27 is chiral: clockwise
C 28 is chiral: clockwise
C 30 is chiral: counterclockwise
C 31 is chiral: counterclockwise
C 32 is chiral: counterclockwise
C 33 is chiral: clockwise
C 34 is chiral: clockwise
C 35 is chiral: counterclockwise
C 36 is chiral: counterclockwise
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