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2-[1-(Acetyloxy)-4-methyl-3-penten-1-yl]-1,4,5,8-naphthalenetetrol 1,4,5,8-tetraacetate |
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ID: API-28914 CAS:103946-64-1 Supplier:APIchem SMILES:O(C(c1c(OC(=O)C)c2c(c(OC(=O)C)c1)c(OC(=O)C)ccc2OC(=O)C)C/C=C(/C)C)C(=O)C ChemMol.com FORMULA: C26H28O10
MASS: 500.4945
EXACT MASS: 500.1682471
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
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O 1 0.0000
O 2 3.0000 0.0000
O 3 3.6056 4.0000 0.0000
O 4 5.1606 2.4017 4.4981 0.0000
O 5 5.0315 4.3971 1.7487 3.8965 0.0000
O 6 1.7320 3.4641 5.2915 5.8612 6.5915 0.0000
O 7 4.7154 1.7321 5.2828 1.6860 5.1651 4.9187
O 8 2.6459 4.3589 1.7320 5.6148 3.4806 4.3589
O 9 6.3351 3.9500 4.6135 1.7319 3.3873 7.3123
O 10 6.5935 5.3435 3.4808 4.0126 1.7321 8.0415
C 11 1.0001 1.9999 3.4642 4.2044 4.6176 2.0000
C 12 1.7321 1.7320 2.6458 3.5126 3.6413 3.0000
C 13 3.4642 1.7320 2.6459 2.0113 2.6838 4.5826
C 14 2.6458 0.9999 3.0001 2.5267 3.5022 3.6055
C 15 3.6056 2.6457 1.7322 2.7679 1.7702 5.0000
C 16 1.7320 1.7320 4.3589 4.1305 5.3283 1.7321
C 17 2.0000 2.6456 1.7321 3.9943 3.0315 3.6055
C 18 3.0000 2.9999 1.0001 3.6900 2.0316 4.5825
C 19 4.3908 2.0073 3.5081 1.0001 3.0692 5.3125
C 20 4.6204 3.5080 2.0074 2.9125 1.0000 6.0415
C 21 1.9999 2.6458 5.1962 5.0398 6.2812 1.0000
C 22 5.2642 3.0489 3.6692 1.3156 2.7152 6.3061
C 23 5.3623 3.6691 3.0490 2.3447 1.7702 6.6283
C 24 2.9999 3.0000 6.0828 5.2710 7.0372 1.7320
C 25 1.0000 3.6055 4.5826 5.9136 6.0315 0.9999
C 26 3.8206 1.0001 4.9516 2.3433 5.1693 3.9205
C 27 3.6054 4.0000 6.9282 6.2547 7.9740 2.0000
C 28 3.6055 2.6457 6.2450 4.6721 6.9662 2.6458
C 29 3.4642 4.5826 1.0000 5.4025 2.6555 5.1962
C 30 1.7320 4.5825 5.0000 6.8501 6.5858 1.7320
C 31 6.0875 3.3991 4.9720 0.9998 4.0261 6.8539
C 32 6.0315 5.2400 2.6648 4.3579 1.0000 7.5849
C 33 3.9439 1.7321 5.7137 3.2959 6.0951 3.5940
C 34 4.3590 5.5678 1.7320 6.2292 2.9971 6.0828
C 35 6.8855 4.0363 5.9705 1.7319 4.9972 7.4903
C 36 6.5838 6.1225 3.0215 5.3563 1.7320 8.2145
H 37 0.8744 2.3715 2.9436 4.3661 4.2360 2.3715
H 38 2.3451 1.6279 4.8282 3.9899 5.6569 2.0295
H 39 2.0296 1.1266 4.0507 3.5164 4.8638 2.3452
H 40 1.7734 3.1407 1.8396 4.6120 3.3808 3.4849
H 41 1.7731 3.1408 5.2330 5.5422 6.4571 0.3800
H 42 5.8094 3.4079 4.2751 1.2663 3.2147 6.7673
H 43 5.9511 4.2751 3.4079 2.7617 1.8859 7.2429
H 44 3.1878 4.0478 6.6400 6.3863 7.7924 1.4956
H 45 4.0750 3.2567 6.8485 5.2082 7.5863 2.9084
H 46 4.0600 2.6008 6.4222 4.3751 6.9941 3.2380
H 47 3.1879 2.0403 5.6451 4.1594 6.3463 2.5121
H 48 4.0600 4.6200 7.4716 6.8670 8.5620 2.3716
H 49 4.0750 4.0478 7.2581 6.1829 8.1987 2.5559
H 50 1.5200 4.5067 4.4738 6.6742 6.1046 2.1114
H 51 2.2900 5.1926 5.3371 7.4391 6.9794 2.2899
H 52 2.1114 4.7390 5.5456 7.0762 7.0885 1.5200
H 53 3.3469 1.5201 5.3637 3.5064 5.9081 2.9894
H 54 4.1415 2.2901 6.2201 3.8984 6.6798 3.5213
H 55 4.5471 2.1115 6.1068 3.1938 6.3374 4.2030
H 56 4.6404 5.5055 1.5200 5.9284 2.4749 6.3723
H 57 4.9340 6.1809 2.2900 6.7653 3.3442 6.6486
H 58 4.1518 5.6972 2.1114 6.5750 3.5509 5.8449
H 59 6.5545 3.6271 5.9711 1.5200 5.1656 7.0461
H 60 7.4049 4.4982 6.5897 2.2899 5.6043 7.9227
H 61 7.2545 4.4941 6.0338 2.1113 4.9019 7.9581
H 62 7.0874 6.4163 3.5716 5.4225 2.1115 8.6866
H 63 6.9766 6.6864 3.3752 5.9757 2.2901 8.6401
H 64 6.1019 5.8797 2.5044 5.3616 1.5201 7.7633
O 7 O 8 O 9 O 10 C 11 C 12
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O 7 0.0000
O 8 5.9585 0.0000
O 9 3.4010 6.1006 0.0000
O 10 5.5987 5.2127 2.7764 0.0000
C 11 3.7179 3.0001 5.4732 6.0415 0.0000
C 12 3.4115 2.6458 4.6043 5.0416 1.0000 0.0000
C 13 2.6536 3.6056 2.8751 3.6553 2.6458 1.7321
C 14 2.4953 3.4642 3.7447 4.6308 1.7320 1.0000
C 15 3.6426 3.0001 3.1123 3.0417 3.0000 2.0000
C 16 3.2552 4.0000 5.6156 6.6037 0.9999 1.7320
C 17 4.2267 1.7321 4.7560 4.6161 1.7320 1.0000
C 18 4.3220 2.0000 4.1065 3.6367 2.6457 1.7320
C 19 2.1233 4.6264 2.0000 3.5360 3.4922 2.6799
C 20 4.1705 3.6230 2.6342 2.0000 4.0415 3.0416
C 21 3.9726 4.5826 6.5797 7.5956 1.7320 2.6457
C 22 2.9180 5.0693 1.0841 2.7012 4.4241 3.5322
C 23 3.8731 4.6402 1.6293 1.7366 4.6536 3.6767
C 24 3.9440 5.5678 6.9190 8.2342 2.6457 3.4640
C 25 5.2364 3.4642 7.2034 7.5867 1.7321 2.6458
C 26 1.0000 5.3576 4.0587 5.8986 2.8398 2.7224
C 27 4.8723 6.2450 7.9138 9.2133 3.4640 4.3588
C 28 3.1848 6.0000 6.3792 7.9892 2.9999 3.6054
C 29 6.0265 1.0000 5.6090 4.3692 3.6056 3.0001
C 30 6.2315 3.6056 8.0663 8.2177 2.6458 3.4641
C 31 2.5241 6.2794 1.0000 3.7018 5.1532 4.3985
C 32 5.8013 4.3746 3.4436 1.0000 5.6040 4.6198
C 33 1.7321 5.8826 5.0248 6.8905 3.0610 3.2552
C 34 6.9675 1.7320 6.2355 4.5804 4.5827 4.0001
C 35 2.7758 7.2493 1.7320 4.5057 5.9192 5.2443
C 36 6.7779 4.5962 4.4038 1.7320 6.2764 5.3245
H 37 4.1022 2.3801 5.4755 5.7530 0.6200 0.8743
H 38 2.8959 4.5876 5.5772 6.8197 1.5967 2.1829
H 39 2.7359 3.9400 4.9968 6.0626 1.0812 1.4155
H 40 4.7796 1.2347 5.3566 5.0394 1.8398 1.4158
H 41 4.5564 4.4187 7.0261 7.8600 1.8396 2.8292
H 42 2.9523 5.6893 0.5457 2.9009 4.9366 4.0814
H 43 4.3690 5.0700 1.6320 1.2532 5.2633 4.2806
H 44 5.1130 5.8323 7.9964 9.1144 3.1995 4.1517
H 45 3.6573 6.5443 6.9283 8.5992 3.5505 4.2047
H 46 2.7915 6.3328 6.1032 7.8974 3.3532 3.8241
H 47 2.7711 5.4719 5.8445 7.3810 2.4824 3.0147
H 48 5.4606 6.7056 8.5312 9.8224 4.0130 4.9339
H 49 4.7017 6.6899 7.8793 9.3523 3.8121 4.6403
H 50 6.2060 3.0148 7.7895 7.7671 2.5121 3.1995
H 51 6.8491 3.8242 8.6162 8.6439 3.2380 4.0130
H 52 6.3180 4.2048 8.3800 8.6891 2.9083 3.8121
H 53 2.1115 5.3928 5.2036 6.8458 2.4975 2.8087
H 54 2.2901 6.2664 5.6298 7.5066 3.3441 3.6844
H 55 1.5201 6.3950 4.9182 6.9902 3.6428 3.7513
H 56 6.7979 2.1114 5.7933 3.9969 4.7391 4.0479
H 57 7.5584 2.2900 6.6697 4.8121 5.1927 4.6200
H 58 7.1868 1.5200 6.7059 5.1725 4.5068 4.0479
H 59 2.2285 7.1344 2.1115 4.8672 5.5700 4.9714
H 60 3.0881 7.8544 2.2900 5.0394 6.4264 5.7934
H 61 3.3485 7.4145 1.5200 4.2049 6.3100 5.5731
H 62 6.9278 5.1865 4.2930 1.5200 6.7239 5.7521
H 63 7.3866 4.8336 5.0069 2.2900 6.7343 5.8052
H 64 6.6824 4.0151 4.5963 2.1115 5.8605 4.9380
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0001 0.0000
C 15 1.0000 1.7321 0.0000
C 16 3.0000 1.9999 3.6055 0.0000
C 17 2.0000 1.7320 1.7321 2.6456 0.0000
C 18 1.7321 2.0000 1.0001 3.4640 1.0000 0.0000
C 19 1.0416 1.7603 1.7760 3.6230 3.0415 2.6902
C 20 1.7761 2.6903 1.0416 4.6263 2.6799 1.7603
C 21 4.0000 3.0000 4.5826 1.0001 3.4640 4.3588
C 22 1.8001 2.7088 2.0693 4.6402 3.6767 3.0694
C 23 2.0694 3.0694 1.8001 5.0693 3.5322 2.7088
C 24 4.5826 3.6055 5.2915 1.7321 4.3588 5.1961
C 25 4.3590 3.4641 4.5826 2.0000 3.0000 4.0000
C 26 2.4953 1.9696 3.4794 2.2771 3.6457 3.9545
C 27 5.5678 4.5825 6.2450 2.6458 5.1961 6.0827
C 28 4.3588 3.4640 5.1961 2.0000 4.5825 5.2914
C 29 3.4642 3.6056 2.6459 4.5826 2.0001 1.7321
C 30 5.1962 4.3589 5.2915 3.0000 3.6055 4.5826
C 31 2.7633 3.4417 3.3056 5.1248 4.7579 4.2929
C 32 3.5080 4.4010 2.6864 6.2844 4.0315 3.0316
C 33 3.4114 2.7224 4.3646 2.2267 4.2435 4.7153
C 34 4.3590 4.5827 3.4642 5.5678 3.0001 2.6458
C 35 3.6872 4.2580 4.2935 5.7618 5.6869 5.2732
C 36 4.3993 5.2342 3.5021 7.0342 4.6110 3.6358
H 37 2.6009 1.8396 2.7431 1.6199 1.2346 2.2145
H 38 3.1671 2.1943 3.8982 0.6201 3.1512 3.8917
H 39 2.4267 1.4331 3.1102 0.6200 2.4059 3.1021
H 40 2.6201 2.2901 2.2901 2.8292 0.6200 1.4157
H 41 4.3433 3.3532 4.8212 1.4158 3.5191 4.4725
H 42 2.3593 3.2062 2.6892 5.0700 4.2806 3.6893
H 43 2.6893 3.6893 2.3593 5.6892 4.0814 3.2062
H 44 5.5055 4.5067 6.1022 2.5121 4.9155 5.8448
H 45 4.9753 4.0840 5.8161 2.5559 5.1724 5.9014
H 46 4.3317 3.5190 5.2329 2.3716 4.8211 5.4427
H 47 3.7436 2.8440 4.5761 1.4956 4.0018 4.6841
H 48 6.1809 5.1926 6.8428 3.2380 5.7414 6.6485
H 49 5.6972 4.7390 6.4446 2.9084 5.5322 6.3723
H 50 4.9156 4.1517 4.9081 3.0634 3.1879 4.1338
H 51 5.7415 4.9339 5.7745 3.6199 4.0601 5.0104
H 52 5.5323 4.6402 5.7167 3.0634 4.0750 5.0675
H 53 3.2521 2.4341 4.1461 1.6197 3.8083 4.3765
H 54 3.9997 3.2566 4.9354 2.4129 4.6836 5.2276
H 55 3.6700 3.1091 4.6559 2.8393 4.7202 5.1072
H 56 4.1518 4.5068 3.1996 5.6972 3.0635 2.5122
H 57 4.9340 5.1927 4.0131 6.1809 3.6200 3.2380
H 58 4.6404 4.7391 3.8122 5.5055 3.0635 2.9084
H 59 3.5312 3.9724 4.2537 5.3293 5.5081 5.1990
H 60 4.2773 4.7991 4.9084 6.2049 6.2738 5.8844
H 61 3.9359 4.6097 4.4208 6.2261 5.9255 5.4179
H 62 4.6843 5.5738 3.8522 7.4373 5.0974 4.1061
H 63 4.9728 5.7775 4.0497 7.5285 5.0370 4.0892
H 64 4.1875 4.9494 3.2342 6.6648 4.1604 3.2167
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 2.0693 0.0000
C 21 4.5978 5.6113 0.0000
C 22 1.0416 1.8002 5.6239 0.0000
C 23 1.8002 1.0416 6.0694 1.0417 0.0000
C 24 5.0071 6.2893 1.0000 6.0487 6.6241 0.0000
C 25 5.2242 5.6064 1.7320 6.1489 6.3161 2.6456
C 26 2.3748 4.2198 2.9729 3.3544 4.1685 2.9931
C 27 6.0070 7.2552 1.7320 7.0487 7.6169 1.0000
C 28 4.5812 6.1271 1.7321 5.6078 6.3072 1.0001
C 29 4.4034 3.0072 5.2915 4.6477 4.0488 6.2450
C 30 6.1135 6.2805 2.6456 6.9962 7.0703 3.4640
C 31 1.7320 3.1323 6.0394 1.3327 2.2815 6.2596
C 32 3.6784 1.7320 7.2496 3.0659 2.0245 7.9778
C 33 3.3736 5.1689 2.5946 4.3526 5.1639 2.3066
C 34 5.2402 3.6020 6.2450 5.3519 4.6208 7.2111
C 35 2.6457 4.1246 6.6131 2.3285 3.2346 6.7003
C 36 4.6550 2.6457 7.9702 4.0659 3.0244 8.7529
H 37 3.5528 3.7677 2.2900 4.4004 4.4894 3.2379
H 38 3.6269 4.8830 1.0813 4.6663 5.2111 1.4155
H 39 3.0063 4.1073 1.5968 4.0282 4.4910 2.1829
H 40 3.6615 3.1709 3.5192 4.2811 4.0793 4.4727
H 41 5.0295 5.8617 0.6200 6.0364 6.4032 1.4158
H 42 1.4559 2.3593 6.0347 0.6199 1.4558 6.3837
H 43 2.3593 1.4559 6.6893 1.4558 0.6199 7.2396
H 44 6.0435 7.1313 1.5200 7.0804 7.5728 1.1766
H 45 5.1693 6.7452 2.1115 6.1883 6.9100 1.1767
H 46 4.4114 6.1072 2.2901 5.4098 6.1843 1.6200
H 47 4.0028 5.5095 1.5201 5.0368 5.7082 1.1767
H 48 6.6270 7.8584 2.2900 7.6686 8.2333 1.6199
H 49 6.0344 7.4291 2.1115 7.0713 7.7108 1.1766
H 50 5.8786 5.8656 2.9083 6.7094 6.7037 3.8121
H 51 6.6806 6.7392 3.2378 7.5404 7.5666 4.0129
H 52 6.4001 6.7270 2.5120 7.3244 7.4704 3.1994
H 53 3.4051 5.0281 1.9932 4.4283 5.1478 1.8326
H 54 3.9932 5.7661 2.5358 4.9719 5.7819 2.0171
H 55 3.4550 5.3780 3.2030 4.3647 5.2537 2.8374
H 56 4.9586 3.1784 6.4446 4.9647 4.1660 7.3846
H 57 5.7850 4.0515 6.8428 5.8320 5.0427 7.8143
H 58 5.5767 4.0761 6.1022 5.7799 5.1103 7.0878
H 59 2.5121 4.2367 6.1410 2.4506 3.4445 6.1715
H 60 3.2379 4.7414 7.0169 2.9474 3.8375 7.0313
H 61 2.9083 4.1041 7.1079 2.3680 3.1351 7.2436
H 62 4.8122 2.9083 8.3927 4.1096 3.0805 9.1400
H 63 5.2649 3.2380 8.4457 4.6859 3.6444 9.2552
H 64 4.5772 2.5121 7.5751 4.1163 3.0942 8.3938
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 4.2720 0.0000
C 27 2.9999 3.9511 0.0000
C 28 3.4640 2.3294 1.7321 0.0000
C 29 4.3590 5.5723 7.0000 6.5574 0.0000
C 30 1.0000 5.2708 3.6054 4.3588 4.5826 0.0000
C 31 6.8751 3.3025 7.2382 5.6285 5.9348 7.7954
C 32 7.0315 5.9342 8.9279 7.8531 3.4749 7.5773
C 33 4.1627 1.0000 3.1771 1.4612 6.2315 5.1490
C 34 5.1963 6.5521 7.9373 7.5498 1.0000 5.2916
C 35 7.6121 3.7091 7.6438 5.9599 6.9296 8.5625
C 36 7.5756 6.8651 9.6775 8.6982 3.6171 8.0214
H 37 1.8397 3.2945 4.0130 3.6199 3.0075 2.6009
H 38 2.5068 1.8960 2.4059 1.4331 5.1246 3.4977
H 39 2.5069 1.7997 3.1512 2.1943 4.3998 3.4977
H 40 2.7432 4.1359 5.2330 4.8212 1.7732 3.2070
H 41 1.2346 3.5570 1.8397 2.2901 5.2100 2.0698
H 42 6.6680 3.5520 7.3800 5.8628 5.2588 7.5392
H 43 6.9133 4.7340 8.2335 6.9064 4.3962 7.6489
H 44 2.4824 4.1493 0.6200 2.1115 6.6344 3.0147
H 45 3.8121 2.8697 1.5201 0.6201 7.1346 4.6403
H 46 4.0130 2.0592 2.2901 0.6200 6.8179 4.9339
H 47 3.1995 1.8401 2.1115 0.6200 5.9890 4.1517
H 48 3.3532 4.5541 0.6200 2.2901 7.4970 3.8241
H 49 3.5505 3.8438 0.6201 1.5201 7.3996 4.2047
H 50 1.1766 5.2811 4.0750 4.6403 4.0019 0.6201
H 51 1.6199 5.8903 4.0600 4.9339 4.8213 0.6200
H 52 1.1766 5.3332 3.1878 4.1517 5.1724 0.6200
H 53 3.5427 1.1767 2.7762 1.1808 5.8080 4.5293
H 54 4.2143 1.6200 2.7707 1.0484 6.6828 5.1701
H 55 4.7826 1.1765 3.6398 1.9091 6.6857 5.7688
H 56 5.5324 6.4666 8.1613 7.6458 1.1766 5.7167
H 57 5.7415 7.1623 8.5254 8.1659 1.6199 5.7745
H 58 4.9157 6.6942 7.7565 7.5040 1.1766 4.9081
H 59 7.2299 3.1954 7.0992 5.3993 6.8985 8.1979
H 60 8.0974 4.0656 7.9483 6.2375 7.5470 9.0609
H 61 8.0240 4.2512 8.1992 6.5314 7.0155 8.9551
H 62 8.0842 7.0995 10.0828 9.0288 4.2162 8.5659
H 63 7.9576 7.4513 10.1641 9.2378 3.8358 8.3453
H 64 7.0848 6.6803 9.2961 8.4005 3.0264 7.4887
C 31 C 32 C 33 C 34 C 35 C 36
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C 31 0.0000
C 32 4.2609 0.0000
C 33 4.2184 6.8942 0.0000
C 34 6.6719 3.6036 7.2279 0.0000
C 35 1.0000 5.1591 4.5029 7.6719 0.0000
C 36 5.2491 1.0000 7.8078 3.4633 6.1298 0.0000
H 37 5.2670 5.2339 3.6206 3.9756 6.0976 5.8431
H 38 4.9893 6.5828 1.6577 6.1178 5.5369 7.3818
H 39 4.5087 5.7965 1.9905 5.3984 5.1629 6.5868
H 40 5.3771 4.3704 4.6484 2.7431 6.3069 4.8452
H 41 6.5383 7.4434 3.2142 6.1257 7.1532 8.1080
H 42 0.8324 3.4291 4.5300 5.9431 1.7825 4.4189
H 43 2.4851 1.8116 5.7329 4.8643 3.3521 2.7782
H 44 7.3819 8.7653 3.4819 7.5460 7.8582 9.4708
H 45 6.1452 8.4721 1.9295 8.1226 6.4161 9.3182
H 46 5.2948 7.8392 1.0794 7.8169 5.5421 8.7219
H 47 5.1349 7.2344 1.1473 6.9853 5.5358 8.0782
H 48 7.8476 9.5221 3.7493 8.4157 8.2355 10.2579
H 49 7.1457 9.1300 2.9720 8.3564 7.4749 9.9189
H 50 7.5896 7.0872 5.2765 4.6842 8.4016 7.4892
H 51 8.3751 7.9601 5.7629 5.4429 9.1570 8.3461
H 52 8.0438 8.0852 5.0944 5.9015 8.7643 8.5653
H 53 4.4761 6.7600 0.6200 6.8079 4.8718 7.6368
H 54 4.8032 7.4947 0.6200 7.6825 5.0321 8.3990
H 55 4.0404 7.0805 0.6199 7.6751 4.1937 8.0233
H 56 6.2954 3.0103 7.2060 0.6200 7.2931 2.8433
H 57 7.1609 3.8151 7.8461 0.6199 8.1597 3.5105
H 58 7.0827 4.2046 7.3026 0.6200 8.0804 4.0832
H 59 1.1766 5.4363 3.9384 7.6951 0.6200 6.4255
H 60 1.6200 5.7328 4.7769 8.2918 0.6200 6.6927
H 61 1.1766 4.9444 5.0803 7.6987 0.6200 5.8848
H 62 5.2001 1.1766 8.0650 4.0833 6.0239 0.6200
H 63 5.8639 1.6200 8.3842 3.5192 6.7361 0.6200
H 64 5.3699 1.1766 7.5928 2.8433 6.2954 0.6199
H 37 H 38 H 39 H 40 H 41 H 42
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H 37 0.0000
H 38 2.2128 0.0000
H 39 1.6309 0.7971 0.0000
H 40 1.2348 3.3947 2.7170 0.0000
H 41 2.2900 1.6621 2.0355 3.4641 0.0000
H 42 4.9545 5.0356 4.4511 4.8890 6.4805 0.0000
H 43 5.0807 5.8276 5.1105 4.6048 7.0209 1.6657
H 44 3.6980 2.4199 3.0828 4.8869 1.4245 7.4553
H 45 4.1684 2.0228 2.8003 5.3851 2.5890 6.4201
H 46 3.9664 1.7576 2.4187 5.1242 2.8736 5.6056
H 47 3.0985 0.8858 1.5992 4.2731 2.1343 5.3195
H 48 4.5379 3.0231 3.7599 5.7415 2.2901 7.9982
H 49 4.3934 2.5475 3.3355 5.6265 2.3471 7.3565
H 50 2.3258 3.6212 3.4820 2.7290 2.3963 7.2741
H 51 3.1408 4.1142 4.1143 3.6056 2.6456 8.0944
H 52 2.9814 3.4820 3.6212 3.7270 1.8960 7.8446
H 53 3.0794 1.0388 1.4565 4.1648 2.6105 4.6844
H 54 3.9384 1.7964 2.3269 5.0401 3.1457 5.1407
H 55 4.1837 2.2772 2.5634 5.1612 3.8230 4.4574
H 56 4.1549 6.2147 5.4630 2.9282 6.3814 5.5373
H 57 4.5826 6.7344 6.0177 3.3532 6.7055 6.4092
H 58 3.8879 6.0828 5.4047 2.6913 5.9241 6.3835
H 59 5.8015 5.0602 4.7464 6.1240 6.6990 2.0072
H 60 6.6361 5.9359 5.6197 6.8932 7.5757 2.3920
H 61 6.4400 6.0397 5.6170 6.5435 7.6308 1.7590
H 62 6.3207 7.7504 6.9612 5.3721 8.5624 4.3845
H 63 6.2715 7.9003 7.1034 5.2148 8.5529 5.0346
H 64 5.3948 7.0487 6.2516 4.3431 7.6769 4.5386
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 8.1926 0.0000
H 45 7.5055 2.0380 0.0000
H 46 6.7662 2.7145 0.8768 0.0000
H 47 6.3114 2.3521 1.2400 0.8768 0.0000
H 48 8.8504 0.8768 1.9721 2.8059 2.7145 0.0000
H 49 8.3206 1.2400 1.1121 1.9721 2.0380 0.8768
H 50 7.2656 3.5086 4.9833 5.1842 4.3589 4.3469
H 51 8.1334 3.4506 5.1842 5.5187 4.7519 4.2099
H 52 8.0617 2.5760 4.3589 4.7519 4.0302 3.3348
H 53 5.7412 3.0024 1.7651 1.0869 0.6648 3.3776
H 54 6.3525 3.1574 1.3892 0.5124 1.0185 3.3042
H 55 5.7915 4.0000 2.2580 1.3847 1.7202 4.1803
H 56 4.3590 7.8059 8.2352 7.8675 7.0617 8.6658
H 57 5.2299 8.1215 8.7364 8.4363 7.6034 8.9940
H 58 5.3935 7.3294 8.0562 7.8154 6.9634 8.2050
H 59 3.6603 7.3380 5.8376 4.9615 4.9995 7.6834
H 60 3.9215 8.2010 6.6543 5.7776 5.8567 8.5261
H 61 3.1376 8.3920 7.0016 6.1303 6.0880 8.7966
H 62 2.7188 9.9036 9.6479 9.0151 8.4099 10.6726
H 63 3.3873 9.9337 9.8574 9.2813 8.6182 10.7357
H 64 2.9689 9.0599 9.0193 8.4642 7.7820 9.8650
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 4.6552 0.0000
H 51 4.6722 0.8768 0.0000
H 52 3.8024 1.2400 0.8768 0.0000
H 53 2.6775 4.6594 5.1435 4.4819 0.0000
H 54 2.4805 5.3680 5.7701 5.0411 0.8767 0.0000
H 55 3.3563 5.8942 6.3824 5.7084 1.2400 0.8768
H 56 8.5470 5.1222 5.9136 6.3160 6.8279 7.6941
H 57 8.9542 5.1594 5.8808 6.3904 7.4277 8.3023
H 58 8.2083 4.2912 5.0048 5.5256 6.8443 7.7209
H 59 6.9079 8.0745 8.8017 8.3656 4.3390 4.4499
H 60 7.7370 8.9243 9.6620 9.2372 5.1993 5.2652
H 61 8.0497 8.7605 9.5394 9.1875 5.4232 5.6224
H 62 10.2964 8.0454 8.9079 9.0989 7.9364 8.6675
H 63 10.4263 7.7928 8.6352 8.9066 8.1947 8.9699
H 64 9.5668 6.9440 7.7933 8.0443 7.3774 8.1689
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 7.6159 0.0000
H 57 8.2897 0.8767 0.0000
H 58 7.7834 1.2400 0.8767 0.0000
H 59 3.6006 7.3581 8.2112 8.0657 0.0000
H 60 4.4016 7.9120 8.7791 8.6993 0.8768 0.0000
H 61 4.7936 7.2806 8.1551 8.1425 1.2400 0.8768
H 62 8.2384 3.4634 4.1224 4.7033 6.3718 6.5593
H 63 8.6143 2.9127 3.4562 4.1297 7.0404 7.2933
H 64 7.8514 2.2234 2.9022 3.4633 6.5379 6.8797
H 61 H 62 H 63 H 64
--------------------------------------------
H 61 0.0000
H 62 5.7222 0.0000
H 63 6.4769 0.8768 0.0000
H 64 6.1064 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4563212594
O 2 -0.4248725667
O 3 -0.4252657325
O 4 -0.4252761339
O 5 -0.4252762623
O 6 -0.2511453308
O 7 -0.2507339454
O 8 -0.2507340657
O 9 -0.2507340662
O 10 -0.2507340662
C 11 0.1349288201
C 12 0.0396095682
C 13 0.0742421372
C 14 0.1498269971
C 15 0.0738671021
C 16 0.0071587859
C 17 -0.0082746169
C 18 0.1435369365
C 19 0.1431711197
C 20 0.1431606101
C 21 -0.0814675491
C 22 -0.0150020558
C 23 -0.0150021834
C 24 -0.0794902634
C 25 0.3045310504
C 26 0.3092246254
C 27 -0.0440478855
C 28 -0.0440478855
C 29 0.3092151629
C 30 0.0332517482
C 31 0.3092150554
C 32 0.3092150550
C 33 0.0336434412
C 34 0.0336433184
C 35 0.0336433179
C 36 0.0336433179
H 37 0.0789458596
H 38 0.0346600662
H 39 0.0346600662
H 40 0.0659499350
H 41 0.0572732428
H 42 0.0655562552
H 43 0.0655562547
H 44 0.0274269351
H 45 0.0274269351
H 46 0.0274269351
H 47 0.0274269351
H 48 0.0274269351
H 49 0.0274269351
H 50 0.0341586975
H 51 0.0341586975
H 52 0.0341586975
H 53 0.0341715267
H 54 0.0341715267
H 55 0.0341715267
H 56 0.0341715262
H 57 0.0341715262
H 58 0.0341715262
H 59 0.0341715262
H 60 0.0341715262
H 61 0.0341715262
H 62 0.0341715262
H 63 0.0341715262
H 64 0.0341715262
BOND ANGLES
25 1 11 C2 O3 C3 120.001
1 11 12 O3 C3 Car 120.001
1 11 16 O3 C3 C3 119.998
1 11 37 O3 C3 HC 60.002
11 1 25 C3 O3 C2 120.001
1 25 30 O3 C2 C3 119.999
26 2 14 C2 O3 Car 159.998
14 2 26 Car O3 C2 159.998
2 26 33 O3 C2 C3 119.996
29 3 18 C2 O3 Car 120.001
18 3 29 Car O3 C2 120.001
3 29 34 O3 C2 C3 120.001
31 4 19 C2 O3 Car 120.007
4 19 22 O3 Car Car 80.212
19 4 31 Car O3 C2 120.007
4 31 35 O3 C2 C3 120.003
32 5 20 C2 O3 Car 119.998
5 20 23 O3 Car Car 120.220
20 5 32 Car O3 C2 119.998
5 32 36 O3 C2 C3 119.998
16 11 12 C3 C3 Car 120.001
11 12 14 C3 Car Car 119.999
11 12 17 C3 Car Car 120.001
37 11 12 HC C3 Car 59.999
11 12 14 C3 Car Car 119.999
11 12 17 C3 Car Car 120.001
12 11 16 Car C3 C3 120.001
11 16 21 C3 C3 C2 119.998
11 16 38 C3 C3 HC 160.007
11 16 39 C3 C3 HC 80.006
37 11 16 HC C3 C3 179.974
11 16 21 C3 C3 C2 119.998
11 16 38 C3 C3 HC 160.007
11 16 39 C3 C3 HC 80.006
12 11 37 Car C3 HC 59.999
16 11 37 C3 C3 HC 179.974
17 12 14 Car Car Car 120.001
14 12 17 Car Car Car 120.001
12 17 18 Car Car Car 120.001
12 17 40 Car Car HC 120.010
15 13 14 Car Car Car 119.998
19 13 14 Car Car Car 119.120
14 13 15 Car Car Car 119.998
13 15 18 Car Car Car 119.998
13 15 20 Car Car Car 120.886
19 13 15 Car Car Car 120.882
13 15 18 Car Car Car 119.998
13 15 20 Car Car Car 120.886
14 13 19 Car Car Car 119.120
13 19 22 Car Car Car 119.563
15 13 19 Car Car Car 120.882
13 19 22 Car Car Car 119.563
20 15 18 Car Car Car 119.116
18 15 20 Car Car Car 119.116
15 20 23 Car Car Car 119.558
38 16 21 HC C3 C2 79.995
16 21 24 C3 C2 C2 119.998
16 21 41 C3 C2 HC 120.000
39 16 21 HC C3 C2 159.996
16 21 24 C3 C2 C2 119.998
16 21 41 C3 C2 HC 120.000
21 16 38 C2 C3 HC 79.995
39 16 38 HC C3 HC 80.001
21 16 39 C2 C3 HC 159.996
38 16 39 HC C3 HC 80.001
40 17 18 HC Car Car 119.990
18 17 40 Car Car HC 119.990
41 21 24 HC C2 C2 120.002
21 24 27 C2 C2 C3 120.001
21 24 28 C2 C2 C3 119.998
24 21 41 C2 C2 HC 120.002
42 22 23 HC Car Car 120.217
22 23 43 Car Car HC 120.217
23 22 42 Car Car HC 120.217
28 24 27 C3 C2 C3 120.001
24 27 44 C2 C3 HC 90.001
24 27 48 C2 C3 HC 179.974
24 27 49 C2 C3 HC 90.004
27 24 28 C3 C2 C3 120.001
24 28 45 C2 C3 HC 90.001
24 28 46 C2 C3 HC 179.974
24 28 47 C2 C3 HC 90.004
48 27 44 HC C3 HC 90.000
49 27 44 HC C3 HC 179.974
44 27 48 HC C3 HC 90.000
49 27 48 HC C3 HC 89.995
44 27 49 HC C3 HC 179.974
48 27 49 HC C3 HC 89.995
46 28 45 HC C3 HC 89.995
47 28 45 HC C3 HC 179.974
45 28 46 HC C3 HC 89.995
47 28 46 HC C3 HC 90.000
45 28 47 HC C3 HC 179.974
46 28 47 HC C3 HC 90.000
51 30 50 HC C3 HC 89.995
52 30 50 HC C3 HC 179.974
50 30 51 HC C3 HC 89.995
52 30 51 HC C3 HC 90.000
50 30 52 HC C3 HC 179.974
51 30 52 HC C3 HC 90.000
54 33 53 HC C3 HC 89.987
55 33 53 HC C3 HC 179.974
53 33 54 HC C3 HC 89.987
55 33 54 HC C3 HC 90.007
53 33 55 HC C3 HC 179.974
54 33 55 HC C3 HC 90.007
57 34 56 HC C3 HC 90.000
58 34 56 HC C3 HC 179.974
56 34 57 HC C3 HC 90.000
58 34 57 HC C3 HC 90.000
56 34 58 HC C3 HC 179.974
57 34 58 HC C3 HC 90.000
60 35 59 HC C3 HC 90.000
61 35 59 HC C3 HC 179.974
59 35 60 HC C3 HC 90.000
61 35 60 HC C3 HC 90.000
59 35 61 HC C3 HC 179.974
60 35 61 HC C3 HC 90.000
63 36 62 HC C3 HC 89.991
64 36 62 HC C3 HC 179.974
62 36 63 HC C3 HC 89.991
64 36 63 HC C3 HC 90.000
62 36 64 HC C3 HC 179.974
63 36 64 HC C3 HC 90.000
TORSION ANGLES
25 1 11 12 179.974
25 1 11 16 0.026
25 1 11 37 179.974
11 1 25 6 0.026
11 1 25 30 179.974
26 2 14 12 179.974
26 2 14 13 0.026
14 2 26 7 0.026
14 2 26 33 179.974
29 3 18 15 179.974
29 3 18 17 0.026
18 3 29 8 0.026
18 3 29 34 179.974
31 4 19 13 179.974
31 4 19 22 0.026
19 4 31 9 0.026
19 4 31 35 179.974
32 5 20 15 179.974
32 5 20 23 0.026
20 5 32 10 0.026
20 5 32 36 179.974
1 11 12 14 179.974
1 11 12 17 0.026
16 11 12 14 0.026
16 11 12 17 179.974
37 11 12 14 179.974
37 11 12 17 0.026
1 11 16 21 0.026
1 11 16 38 179.974
1 11 16 39 179.974
12 11 16 21 179.974
12 11 16 38 0.026
12 11 16 39 0.026
37 11 16 21 180.000
37 11 16 38 180.000
37 11 16 39 180.000
11 12 14 2 0.026
11 12 14 13 179.974
17 12 14 2 179.974
17 12 14 13 0.026
11 12 17 18 179.974
11 12 17 40 0.026
14 12 17 18 0.026
14 12 17 40 179.974
15 13 14 2 179.974
15 13 14 12 0.026
19 13 14 2 0.026
19 13 14 12 179.974
14 13 15 18 0.026
14 13 15 20 179.974
19 13 15 18 179.974
19 13 15 20 0.026
14 13 19 4 0.026
14 13 19 22 179.974
15 13 19 4 179.974
15 13 19 22 0.026
13 15 18 3 179.974
13 15 18 17 0.026
20 15 18 3 0.026
20 15 18 17 179.974
13 15 20 5 179.974
13 15 20 23 0.026
18 15 20 5 0.026
18 15 20 23 179.974
11 16 21 24 179.974
11 16 21 41 0.026
38 16 21 24 0.026
38 16 21 41 179.974
39 16 21 24 0.026
39 16 21 41 179.974
12 17 18 3 179.974
12 17 18 15 0.026
40 17 18 3 0.026
40 17 18 15 179.974
4 19 22 23 179.974
4 19 22 42 0.026
13 19 22 23 0.026
13 19 22 42 179.974
5 20 23 22 179.974
5 20 23 43 0.026
15 20 23 22 0.026
15 20 23 43 179.974
16 21 24 27 179.974
16 21 24 28 0.026
41 21 24 27 0.026
41 21 24 28 179.974
19 22 23 20 0.026
19 22 23 43 179.974
42 22 23 20 179.974
42 22 23 43 0.026
21 24 27 44 0.026
21 24 27 48 179.974
21 24 27 49 179.974
28 24 27 44 179.974
28 24 27 48 0.026
28 24 27 49 0.026
21 24 28 45 179.974
21 24 28 46 179.974
21 24 28 47 0.026
27 24 28 45 0.026
27 24 28 46 0.026
27 24 28 47 179.974
1 25 30 50 0.026
1 25 30 51 0.026
1 25 30 52 179.974
6 25 30 50 179.974
6 25 30 51 179.974
6 25 30 52 0.026
2 26 33 53 0.026
2 26 33 54 0.026
2 26 33 55 179.974
7 26 33 53 179.974
7 26 33 54 179.974
7 26 33 55 0.026
3 29 34 56 0.026
3 29 34 57 180.000
3 29 34 58 179.974
8 29 34 56 179.974
8 29 34 57 180.000
8 29 34 58 0.026
4 31 35 59 0.026
4 31 35 60 0.026
4 31 35 61 179.974
9 31 35 59 179.974
9 31 35 60 179.974
9 31 35 61 0.026
5 32 36 62 179.974
5 32 36 63 179.974
5 32 36 64 0.026
10 32 36 62 0.026
10 32 36 63 0.026
10 32 36 64 179.974
CHIRAL ATOMS
C 11 is chiral: counterclockwise
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