|
ß,ß-Carotene |
|
|
|
ID: API-14183 CAS:7235-40-7 Supplier:APIchem SMILES:C1(CCCC(=C1/C=C/C(=C/C=C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(CCCC1(C)C)C)C)C)C)C)C)(C)C ChemMol.com FORMULA: C40H56
MASS: 536.8726
EXACT MASS: 536.4382018
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 18.1935 0.0000
C 3 19.0526 1.0000 0.0000
C 4 1.0000 19.0526 19.9249 0.0000
C 5 19.0788 1.7320 1.0000 19.9750 0.0000
C 6 1.7320 19.0788 19.9750 1.0000 20.0749 0.0000
C 7 17.3206 1.0000 1.7320 18.1935 2.0000 18.2484
C 8 1.0001 17.3205 18.1934 1.7321 18.2483 2.0000
C 9 18.2484 2.0000 1.7320 19.1573 1.0000 19.2873
C 10 2.0000 18.2484 19.1573 1.7320 19.2873 1.0000
C 11 17.3494 1.7320 2.0000 18.2484 1.7320 18.3576
C 12 1.7321 17.3493 18.2483 2.0000 18.3575 1.7321
C 13 18.7365 1.0000 1.4142 19.5718 2.3941 19.5531
C 14 17.7393 1.0000 1.9318 18.5728 2.7320 18.5531
C 15 1.0000 18.7365 19.5718 1.4142 19.5531 2.3941
C 16 1.0000 17.7393 18.5728 1.9318 18.5531 2.7320
C 17 16.4621 1.7321 2.6458 17.3205 3.0000 17.3493
C 18 1.7321 16.4621 17.3205 2.6458 17.3493 3.0000
C 19 16.5227 2.6458 3.0000 17.4356 2.6458 17.5784
C 20 2.6458 16.5227 17.4356 3.0000 17.5784 2.6458
C 21 15.5885 2.6458 3.4641 16.4621 3.6055 16.5227
C 22 2.6458 15.5885 16.4621 3.4641 16.5227 3.6055
C 23 3.4641 14.7310 15.5885 4.3589 15.6205 4.5826
C 24 14.7310 3.4641 4.3589 15.5885 4.5826 15.6205
C 25 14.7987 3.6055 4.5826 15.6205 5.0000 15.5885
C 26 3.6055 14.7987 15.6205 4.5826 15.5885 5.0000
C 27 13.8564 4.3590 5.1962 14.7309 5.2915 14.7986
C 28 4.3590 13.8564 14.7309 5.1962 14.7986 5.2915
C 29 5.1962 13.0000 13.8564 6.0828 13.8924 6.2450
C 30 13.0000 5.1962 6.0828 13.8564 6.2450 13.8924
C 31 6.0828 12.1244 13.0000 6.9282 13.0767 7.0000
C 32 12.1244 6.0828 6.9282 13.0000 7.0000 13.0767
C 33 11.2695 6.9282 7.8102 12.1244 7.9372 12.1656
C 34 6.9282 11.2695 12.1244 7.8102 12.1656 7.9372
C 35 7.0000 11.3579 12.1656 7.9372 12.1244 8.1853
C 36 11.3579 7.0000 7.9372 12.1656 8.1853 12.1244
C 37 7.8103 10.3923 11.2694 8.6603 11.3578 8.7178
C 38 10.3923 7.8103 8.6603 11.2694 8.7178 11.3578
C 39 9.5394 8.6603 9.5394 10.3923 9.6437 10.4403
C 40 8.6603 9.5394 10.3923 9.5394 10.4403 9.6437
H 41 1.5968 19.6635 20.5382 0.6200 20.5921 1.0812
H 42 1.0812 19.2734 20.1308 0.6200 20.1515 1.5967
H 43 19.6635 1.5968 0.6200 20.5382 1.0812 20.5921
H 44 19.2734 1.0812 0.6200 20.1308 1.5967 20.1515
H 45 2.3451 19.3295 20.2380 1.5967 20.3653 0.6200
H 46 2.0295 19.6834 20.5764 1.0812 20.6681 0.6200
H 47 19.3295 2.3451 1.5967 20.2380 0.6200 20.3653
H 48 19.6834 2.0295 1.0812 20.5764 0.6200 20.6681
H 49 17.8973 2.5069 2.3452 18.8175 1.5968 18.9749
H 50 18.6897 2.5069 2.0296 19.6079 1.0813 19.7591
H 51 2.5069 17.8973 18.8175 2.3452 18.9749 1.5968
H 52 2.5069 18.6897 19.6079 2.0296 19.7591 1.0813
H 53 1.1766 18.3004 19.1257 1.8699 19.0903 2.8015
H 54 1.6200 17.4805 18.2965 2.5358 18.2471 3.3521
H 55 1.1766 17.1821 18.0242 2.1764 18.0211 2.8015
H 56 1.1766 19.2525 20.0972 1.0697 20.0944 2.0631
H 57 1.6200 19.0917 19.9121 1.9038 19.8667 2.9035
H 58 1.1766 18.2268 19.0519 1.9038 19.0164 2.8242
H 59 18.3004 1.1766 1.8699 19.1257 2.8015 19.0903
H 60 17.4805 1.6200 2.5358 18.2965 3.3521 18.2471
H 61 17.1821 1.1766 2.1764 18.0242 2.8015 18.0211
H 62 19.2525 1.1766 1.0697 20.0972 2.0631 20.0944
H 63 19.0917 1.6200 1.9038 19.9121 2.9035 19.8667
H 64 18.2268 1.1766 1.9038 19.0519 2.8242 19.0164
H 65 1.8397 16.4926 17.3316 2.8292 17.3247 3.3533
H 66 16.4926 1.8397 2.8292 17.3316 3.3533 17.3247
H 67 2.5121 16.1732 17.0733 3.0634 17.1879 2.9083
H 68 3.2380 16.0202 16.9418 3.6200 17.1069 3.2380
H 69 2.9083 16.8878 17.8121 3.0634 17.9818 2.5121
H 70 16.1732 2.5121 3.0634 17.0733 2.9083 17.1879
H 71 16.0202 3.2380 3.6200 16.9418 3.2380 17.1069
H 72 16.8878 2.9083 3.0634 17.8121 2.5121 17.9818
H 73 2.8292 15.6008 16.4926 3.5191 16.5905 3.4849
H 74 15.6008 2.8292 3.5191 16.4926 3.4849 16.5905
H 75 15.4157 3.0148 4.0019 16.2393 4.4738 16.2085
H 76 3.0148 15.4157 16.2393 4.0019 16.2085 4.4738
H 77 3.8242 14.8744 15.6725 4.8212 15.6008 5.3371
H 78 4.2047 14.1820 15.0019 5.1724 14.9685 5.5456
H 79 14.8744 3.8242 4.8212 15.6725 5.3371 15.6008
H 80 14.1820 4.2047 5.1724 15.0019 5.5456 14.9685
H 81 4.4727 13.8703 14.7649 5.2331 14.8743 5.2101
H 82 13.8703 4.4727 5.2331 14.7649 5.2101 14.8743
H 83 5.2331 13.0386 13.8703 6.1648 13.8616 6.4222
H 84 13.0386 5.2331 6.1648 13.8703 6.4222 13.8616
H 85 6.1648 12.1402 13.0386 6.9559 13.1623 6.9386
H 86 12.1402 6.1648 6.9559 13.0386 6.9386 13.1623
H 87 6.3870 11.9727 12.7836 7.3293 12.7444 7.5973
H 88 7.1151 11.4563 12.2321 8.0774 12.1402 8.3955
H 89 11.9727 6.3870 7.3293 12.7836 7.5973 12.7444
H 90 11.4563 7.1151 8.0774 12.2321 8.3955 12.1402
H 91 7.6142 10.7436 11.5478 8.5469 11.5044 8.7777
H 92 10.7436 7.6142 8.5469 11.5478 8.7777 11.5044
H 93 10.4108 7.8744 8.6825 11.3139 8.6686 11.4562
H 94 7.8744 10.4108 11.3139 8.6825 11.4562 8.6686
H 95 9.5919 8.6825 9.5919 10.4108 9.7593 10.3992
H 96 8.6825 9.5919 10.4108 9.5919 10.3992 9.7593
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 16.4621 0.0000
C 9 1.7320 17.4356 0.0000
C 10 17.4357 1.7321 18.5203 0.0000
C 11 1.0000 16.5227 1.0000 17.5785 0.0000
C 12 16.5227 1.0000 17.5784 1.0001 16.6433 0.0000
C 13 1.9318 17.8415 2.9093 18.6974 2.7320 17.8210
C 14 1.4142 16.8428 2.9093 17.6980 2.3941 16.8210
C 15 17.8416 1.9319 18.6974 2.9093 17.8211 2.7321
C 16 16.8429 1.4142 17.6980 2.9093 16.8211 2.3942
C 17 1.0001 15.5884 2.6458 16.5227 1.7321 15.6204
C 18 15.5885 1.0000 16.5227 2.6458 15.6205 1.7320
C 19 1.7321 15.7162 1.7321 16.8226 1.0001 15.8745
C 20 15.7163 1.7320 16.8226 1.7321 15.8745 1.0000
C 21 1.7321 14.7309 3.0000 15.7163 2.0000 14.7986
C 22 14.7310 1.7320 15.7163 3.0000 14.7987 2.0000
C 23 13.8565 2.6457 14.7987 4.0000 13.8925 2.9999
C 24 2.6458 13.8564 4.0000 14.7987 3.0000 13.8924
C 25 3.0000 13.8924 4.5826 14.7310 3.6056 13.8564
C 26 13.8925 2.9999 14.7310 4.5826 13.8565 3.6055
C 27 3.4642 12.9999 4.5826 14.0000 3.6056 13.0766
C 28 13.0000 3.4641 14.0000 4.5826 13.0767 3.6055
C 29 12.1244 4.3589 13.0767 5.5678 12.1656 4.5826
C 30 4.3590 12.1243 5.5678 13.0767 4.5826 12.1655
C 31 11.2695 5.1961 12.2882 6.2450 11.3579 5.2915
C 32 5.1962 11.2694 6.2450 12.2882 5.2915 11.3578
C 33 6.0828 10.3923 7.2111 11.3579 6.2450 10.4403
C 34 10.3924 6.0827 11.3579 7.2111 10.4404 6.2449
C 35 10.4404 6.2449 11.2695 7.5498 10.3924 6.5574
C 36 6.2450 10.4403 7.5498 11.2695 6.5575 10.3923
C 37 9.5394 6.9282 10.5830 7.9373 9.6437 7.0000
C 38 6.9283 9.5393 7.9373 10.5830 7.0001 9.6436
C 39 7.8103 8.6602 8.8882 9.6437 7.9373 8.7177
C 40 8.6603 7.8102 9.6437 8.8882 8.7178 7.9372
H 41 18.8070 2.3452 19.7758 2.0295 18.8658 2.5069
H 42 18.3988 2.0295 19.3167 2.3451 18.4215 2.5068
H 43 2.3451 18.8069 2.0295 19.7758 2.5068 18.8657
H 44 2.0294 18.3987 2.3451 19.3167 2.5067 18.4214
H 45 18.5161 2.5068 19.5949 1.0812 18.6551 2.0295
H 46 18.8487 2.5069 19.8748 1.5968 18.9488 2.3452
H 47 2.5067 18.5160 1.0812 19.5949 2.0294 18.6550
H 48 2.5068 18.8486 1.5968 19.8748 2.3451 18.9487
H 49 2.0296 17.1019 0.6201 18.2267 1.0812 17.2750
H 50 2.3451 17.8910 0.6200 19.0054 1.5967 18.0565
H 51 17.1020 2.0296 18.2267 0.6201 17.2751 1.0813
H 52 17.8911 2.3452 19.0054 0.6200 18.0566 1.5968
H 53 17.3973 1.9038 18.2264 3.1762 17.3584 2.8242
H 54 16.5701 1.9038 17.3769 3.4981 16.5155 2.9035
H 55 16.2931 1.0697 17.1756 2.7584 16.2897 2.0631
H 56 18.3659 2.1764 19.2467 2.7583 18.3629 2.8015
H 57 18.1848 2.5359 18.9968 3.4981 18.1351 3.3521
H 58 17.3236 1.8699 18.1525 3.1762 17.2845 2.8015
H 59 1.9037 17.3972 3.1762 18.2264 2.8242 17.3583
H 60 1.9038 16.5700 3.4981 17.3769 2.9035 16.5154
H 61 1.0698 16.2930 2.7584 17.1756 2.0631 16.2896
H 62 2.1763 18.3658 2.7583 19.2467 2.8015 18.3628
H 63 2.5358 18.1847 3.4981 18.9968 3.3521 18.1350
H 64 1.8698 17.3235 3.1762 18.1525 2.8015 17.2844
H 65 15.6008 1.4158 16.4780 3.1408 15.5931 2.2901
H 66 1.4158 15.6007 3.1408 16.4780 2.2901 15.5930
H 67 15.3484 1.5200 16.4142 2.1115 15.4758 1.1766
H 68 15.2278 2.2900 16.3672 2.2901 15.4113 1.6199
H 69 16.0996 2.1114 17.2437 1.5201 16.2872 1.1766
H 70 1.5201 15.3483 2.1115 16.4142 1.1767 15.4757
H 71 2.2901 15.2277 2.2901 16.3672 1.6200 15.4112
H 72 2.1114 16.0995 1.5201 17.2437 1.1766 16.2871
H 73 14.7650 1.8396 15.8071 2.7431 14.8744 1.7732
H 74 1.8397 14.7649 2.7431 15.8071 1.7733 14.8743
H 75 2.4825 14.5109 4.1339 15.3506 3.1879 14.4764
H 76 14.5110 2.4824 15.3506 4.1339 14.4765 3.1879
H 77 13.9509 3.3532 14.7230 5.0104 13.8704 4.0600
H 78 13.2742 3.5504 14.1114 5.0675 13.2365 4.0750
H 79 3.3533 13.9508 5.0104 14.7230 4.0601 13.8703
H 80 3.5505 13.2741 5.0675 14.1114 4.0751 13.2364
H 81 13.0386 3.5191 14.1019 4.4187 13.1623 3.4849
H 82 3.5192 13.0385 4.4187 14.1019 3.4850 13.1622
H 83 12.1402 4.4726 13.0202 5.8194 12.1304 4.8212
H 84 4.4727 12.1401 5.8194 13.0202 4.8213 12.1303
H 85 11.3140 5.2330 12.4043 6.1257 11.4563 5.2100
H 86 5.2331 11.3139 6.1257 12.4043 5.2101 11.4562
H 87 11.0577 5.6450 11.8889 6.9852 11.0124 5.9889
H 88 10.5179 6.4221 11.2590 7.8169 10.4109 6.8179
H 89 5.6451 11.0576 6.9852 11.8889 5.9890 11.0123
H 90 6.4222 10.5178 7.8169 11.2590 6.8180 10.4108
H 91 9.8234 6.8484 10.6501 8.1225 9.7724 7.1345
H 92 6.8485 9.8233 8.1225 10.6501 7.1345 9.7723
H 93 6.9560 9.5918 7.8438 10.7175 6.9387 9.7592
H 94 9.5919 6.9559 10.7175 7.8438 9.7593 6.9386
H 95 7.8744 8.6824 9.0479 9.5669 8.0775 8.6685
H 96 8.6825 7.8743 9.5669 9.0479 8.6686 8.0774
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 19.3160 18.3231 0.0000
C 16 18.3231 17.3309 1.0000 0.0000
C 17 2.3942 1.5060 17.0094 16.0129 0.0000
C 18 17.0094 16.0129 2.3942 1.5060 14.7309 0.0000
C 19 3.6327 3.1196 16.9663 15.9671 2.0000 14.7986
C 20 16.9663 15.9671 3.6327 3.1196 14.7986 2.0000
C 21 3.3859 2.5036 16.1118 15.1133 1.0000 13.8564
C 22 16.1118 15.1133 3.3859 2.5036 13.8564 1.0000
C 23 15.2837 14.2879 4.0576 3.0880 13.0000 1.7320
C 24 4.0576 3.0880 15.2837 14.2879 1.7320 13.0000
C 25 3.9664 2.9671 15.4053 14.4180 2.0000 13.0767
C 26 15.4053 14.4180 3.9664 2.9671 13.0767 2.0000
C 27 5.0196 4.0665 14.3825 13.3844 2.6458 12.1243
C 28 14.3825 13.3844 5.0196 4.0665 12.1243 2.6458
C 29 13.5594 12.5649 5.7617 4.7754 11.2694 3.4641
C 30 5.7617 4.7754 13.5594 12.5649 3.4641 11.2694
C 31 12.6541 11.6566 6.7029 5.7275 10.3923 4.3589
C 32 6.7029 5.7275 12.6541 11.6566 4.3589 10.3923
C 33 7.4785 6.4863 11.8375 10.8448 5.1961 9.5394
C 34 11.8375 10.8448 7.4785 6.4863 9.5394 5.1961
C 35 11.9941 11.0155 7.4294 6.4296 9.6437 5.2915
C 36 7.4294 6.4296 11.9941 11.0155 5.2915 9.6437
C 37 10.9267 9.9301 8.4060 7.4211 8.6602 6.0828
C 38 8.4060 7.4211 10.9267 9.9301 6.0828 8.6602
C 39 9.2011 8.2061 10.1189 9.1291 6.9282 7.8102
C 40 10.1189 9.1291 9.2011 8.2061 7.8102 6.9282
H 41 20.1775 19.1782 1.7679 2.4655 17.9314 3.2657
H 42 19.8176 18.8204 0.9735 1.7618 17.5422 2.8113
H 43 1.7679 2.4655 20.1775 19.1782 3.2657 17.9314
H 44 0.9735 1.7618 19.8176 18.8204 2.8113 17.5422
H 45 19.7776 18.7783 3.0047 3.3443 17.6038 3.4977
H 46 20.1632 19.1632 2.4604 3.0011 17.9533 3.4977
H 47 3.0047 3.3443 19.7776 18.7783 3.4977 17.6038
H 48 2.4604 3.0011 20.1632 19.1632 3.4977 17.9533
H 49 3.4597 3.3425 18.3216 17.3235 2.8114 16.1769
H 50 3.3425 3.4597 19.1173 18.1191 3.2657 16.9683
H 51 18.3216 17.3235 3.4597 3.3425 16.1769 2.8114
H 52 19.1173 18.1191 3.3425 3.4597 16.9683 3.2657
H 53 18.8953 17.9049 0.5573 0.6200 16.5763 2.1242
H 54 18.0898 17.1023 1.4158 0.6201 15.7598 1.6789
H 55 17.7539 16.7602 1.5680 0.6201 15.4536 0.8901
H 56 19.8169 18.8219 0.6200 1.5679 17.5232 2.8243
H 57 19.6923 18.7027 0.6201 1.4158 17.3691 2.9036
H 58 18.8220 17.8317 0.6201 0.5572 16.5028 2.0631
H 59 0.5573 0.6200 18.8953 17.9049 2.1242 16.5763
H 60 1.4158 0.6201 18.0898 17.1023 1.6789 15.7598
H 61 1.5680 0.6201 17.7539 16.7602 0.8901 15.4536
H 62 0.6200 1.5679 19.8169 18.8219 2.8243 17.5232
H 63 0.6201 1.4158 19.6923 18.7027 2.9036 17.3691
H 64 0.6201 0.5572 18.8220 17.8317 2.0631 16.5028
H 65 17.0704 16.0776 2.2456 1.2564 14.7649 0.6200
H 66 2.2456 1.2564 17.0704 16.0776 0.6200 14.7649
H 67 16.6448 15.6448 3.4477 2.7933 14.4445 1.4956
H 68 16.4447 15.4465 4.2136 3.6354 14.3005 2.3716
H 69 17.3042 16.3066 3.9082 3.5256 15.1698 2.5558
H 70 3.4477 2.7933 16.6448 15.6448 1.4956 14.4445
H 71 4.2136 3.6354 16.4447 15.4465 2.3716 14.3005
H 72 3.9082 3.5256 17.3042 16.3066 2.5558 15.1698
H 73 16.0904 15.0905 3.6800 2.8890 13.8703 1.4158
H 74 3.6800 2.8890 16.0904 15.0905 1.4158 13.8703
H 75 3.3468 2.3479 16.0182 15.0299 1.4955 13.6928
H 76 16.0182 15.0299 3.3468 2.3479 13.6928 1.4955
H 77 15.5126 14.5326 4.0352 3.0585 13.1623 2.3715
H 78 14.7929 13.8067 4.5861 3.5866 12.4610 2.5558
H 79 4.0352 3.0585 15.5126 14.5326 2.3715 13.1623
H 80 4.5861 3.5866 14.7929 13.8067 2.5558 12.4610
H 81 14.3585 13.3587 5.2225 4.3145 12.1401 2.8292
H 82 5.2225 4.3145 14.3585 13.3587 2.8292 12.1401
H 83 13.6358 12.6473 5.7015 4.7026 11.3139 3.5191
H 84 5.7015 4.7026 13.6358 12.6473 3.5191 11.3139
H 85 12.6268 11.6270 6.8561 5.9061 10.4108 4.4726
H 86 6.8561 5.9061 12.6268 11.6270 4.4726 10.4108
H 87 12.6025 11.6218 6.8095 5.8097 10.2566 4.6841
H 88 12.1316 11.1651 7.4664 6.4723 9.7593 5.4428
H 89 6.8095 5.8097 12.6025 11.6218 4.6841 10.2566
H 90 7.4664 6.4723 12.1316 11.1651 5.4428 9.7593
H 91 11.3869 10.4108 8.0493 7.0495 9.0317 5.9014
H 92 8.0493 7.0495 11.3869 10.4108 5.9014 9.0317
H 93 8.5288 7.5598 10.8951 9.8954 6.1648 8.6824
H 94 10.8951 9.8954 8.5288 7.5598 8.6824 6.1648
H 95 9.1636 8.1640 10.2211 9.2422 6.9559 7.8743
H 96 10.2211 9.2422 9.1636 8.1640 7.8743 6.9559
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 15.1327 0.0000
C 21 1.7320 14.0000 0.0000
C 22 14.0000 1.7320 13.0000 0.0000
C 23 13.0767 2.6457 12.1244 1.0000 0.0000
C 24 2.6457 13.0767 1.0000 12.1244 11.2695 0.0000
C 25 3.4641 13.0000 1.7320 12.1656 11.3579 1.0000
C 26 13.0000 3.4641 12.1656 1.7320 1.0000 11.3579
C 27 3.0000 12.2882 1.7321 11.2694 10.3923 1.0001
C 28 12.2882 3.0000 11.2694 1.7321 1.0001 10.3923
C 29 11.3578 4.0000 10.3923 2.6458 1.7321 9.5394
C 30 4.0000 11.3578 2.6458 10.3923 9.5394 1.7321
C 31 10.5830 4.5826 9.5394 3.4641 2.6458 8.6603
C 32 4.5826 10.5830 3.4641 9.5394 8.6603 2.6458
C 33 5.5677 9.6437 4.3589 8.6603 7.8103 3.4641
C 34 9.6437 5.5677 8.6603 4.3589 3.4641 7.8103
C 35 9.5394 6.0000 8.7178 4.5826 3.6055 7.9373
C 36 6.0000 9.5394 4.5826 8.7178 7.9373 3.6055
C 37 8.8881 6.2450 7.8102 5.1962 4.3590 6.9282
C 38 6.2450 8.8881 5.1962 7.8102 6.9282 4.3590
C 39 7.2111 7.9372 6.0828 6.9282 6.0828 5.1962
C 40 7.9372 7.2111 6.9282 6.0828 5.1962 6.0828
H 41 18.0545 3.4977 17.0759 4.0761 4.9779 16.1995
H 42 17.5897 3.4977 16.6667 3.7220 4.5429 15.8112
H 43 3.4977 18.0545 4.0761 17.0759 16.1995 4.9779
H 44 3.4977 17.5897 3.7220 16.6667 15.8112 4.5429
H 45 17.8948 2.8113 16.7961 4.0023 4.9968 15.8796
H 46 18.1629 3.2657 17.1218 4.1713 5.1331 16.2237
H 47 2.8113 17.8948 4.0023 16.7961 15.8796 4.9968
H 48 3.2657 18.1629 4.1713 17.1218 16.2237 5.1331
H 49 1.4156 16.5406 2.9561 15.3902 14.4594 3.9399
H 50 2.1829 17.3154 3.5889 16.1774 15.2494 4.5875
H 51 16.5406 1.4156 15.3902 2.9561 3.9399 14.4594
H 52 17.3154 2.1829 16.1774 3.5889 4.5875 15.2494
H 53 16.4946 3.6354 15.6696 3.1229 3.6932 14.8543
H 54 15.6448 3.5257 14.8449 2.6113 3.0021 14.0420
H 55 15.4464 2.6488 14.5621 1.8847 2.4900 13.7262
H 56 17.5169 3.7684 16.6347 3.7853 4.5352 15.7947
H 57 17.2648 4.2477 16.4584 3.9034 4.4985 15.6486
H 58 16.4207 3.6000 15.5959 3.0608 3.6233 14.7808
H 59 3.6354 16.4946 3.1229 15.6696 14.8543 3.6932
H 60 3.5257 15.6448 2.6113 14.8449 14.0420 3.0021
H 61 2.6488 15.4464 1.8847 14.5621 13.7262 2.4900
H 62 3.7684 17.5169 3.7853 16.6347 15.7947 4.5352
H 63 4.2477 17.2648 3.9034 16.4584 15.6486 4.4985
H 64 3.6000 16.4207 3.0608 15.5959 14.7808 3.6233
H 65 14.7487 2.6200 13.8703 1.4158 1.8396 13.0386
H 66 2.6200 14.7487 1.4158 13.8703 13.0386 1.8396
H 67 14.7138 0.6200 13.6252 1.1121 2.0403 12.7169
H 68 14.6882 0.6200 13.5183 1.8397 2.6008 12.5843
H 69 15.5650 0.6200 14.3918 2.3520 3.2566 13.4555
H 70 0.6200 14.7138 1.1121 13.6252 12.7169 2.0403
H 71 0.6200 14.6882 1.8397 13.5183 12.5843 2.6008
H 72 0.6200 15.5650 2.3520 14.3918 13.4555 3.2566
H 73 14.1019 1.2346 13.0386 0.6200 1.4158 12.1402
H 74 1.2346 14.1019 0.6200 13.0386 12.1402 1.4158
H 75 3.1995 13.6196 1.5200 12.7836 11.9727 1.1766
H 76 13.6196 3.1995 12.7836 1.5200 1.1766 11.9727
H 77 12.9910 4.0130 12.2321 2.2901 1.6200 11.4563
H 78 12.3805 3.8121 11.5478 2.1114 1.1766 10.7436
H 79 4.0130 12.9910 2.2901 12.2321 11.4563 1.6200
H 80 3.8121 12.3805 2.1114 11.5478 10.7436 1.1766
H 81 12.4042 2.7431 11.3139 1.8397 1.4158 10.4108
H 82 2.7431 12.4042 1.8397 11.3139 10.4108 1.4158
H 83 11.2926 4.3433 10.4108 2.8292 1.8397 9.5919
H 84 4.3433 11.2926 2.8292 10.4108 9.5919 1.8397
H 85 10.7175 4.4186 9.5919 3.5191 2.8292 8.6825
H 86 4.4186 10.7175 3.5191 9.5919 8.6825 2.8292
H 87 10.1586 5.4718 9.3340 4.0019 3.0148 8.5470
H 88 9.5271 6.3328 8.8105 4.8212 3.8242 8.0775
H 89 5.4718 10.1586 4.0019 9.3340 8.5470 3.0148
H 90 6.3328 9.5271 4.8212 8.8105 8.0775 3.8242
H 91 8.9203 6.5442 8.1022 5.1724 4.2047 7.3294
H 92 6.5442 8.9203 5.1724 8.1022 7.3294 4.2047
H 93 6.1257 9.0478 5.2331 7.8743 6.9559 4.4727
H 94 9.0478 6.1257 7.8743 5.2331 4.4727 6.9559
H 95 7.4070 7.8437 6.1648 6.9559 6.1648 5.2331
H 96 7.8437 7.4070 6.9559 6.1648 5.2331 6.1648
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 11.5326 0.0000
C 27 1.7321 10.4403 0.0000
C 28 10.4403 1.7321 9.5393 0.0000
C 29 9.6437 2.0000 8.6602 1.0000 0.0000
C 30 2.0000 9.6437 1.0000 8.6602 7.8102 0.0000
C 31 8.7178 3.0000 7.8102 1.7320 1.0000 6.9282
C 32 3.0000 8.7178 1.7320 7.8102 6.9282 1.0000
C 33 3.6055 7.9373 2.6457 6.9282 6.0828 1.7320
C 34 7.9373 3.6055 6.9282 2.6457 1.7320 6.0828
C 35 8.1854 3.4641 7.0000 2.9999 2.0000 6.2450
C 36 3.4641 8.1854 2.9999 7.0000 6.2450 2.0000
C 37 7.0000 4.5826 6.0827 3.4641 2.6458 5.1961
C 38 4.5826 7.0000 3.4641 6.0827 5.1961 2.6458
C 39 5.2915 6.2450 4.3589 5.1961 4.3589 3.4641
C 40 6.2450 5.2915 5.1961 4.3589 3.4641 4.3589
H 41 16.2237 5.1957 15.3450 5.8078 6.7004 14.4674
H 42 15.8796 4.6338 14.9346 5.4395 6.2747 14.0805
H 43 5.1957 16.2237 5.8078 15.3450 14.4674 6.7004
H 44 4.6338 15.8796 5.4395 14.9346 14.0805 6.2747
H 45 15.8112 5.4894 15.0789 5.6350 6.6108 14.1571
H 46 16.1995 5.4894 15.3961 5.8750 6.8165 14.4945
H 47 5.4894 15.8112 5.6350 15.0789 14.1571 6.6108
H 48 5.4894 16.1995 5.8750 15.3961 14.4945 6.8165
H 49 4.6339 14.3570 4.3998 13.6835 12.7457 5.3984
H 50 5.1957 15.1524 5.1246 14.4682 13.5338 6.1177
H 51 14.3570 4.6339 13.6835 4.3998 5.3984 12.7457
H 52 15.1524 5.1957 14.4682 5.1246 6.1177 13.5338
H 53 15.0000 3.5054 13.9430 4.6777 5.3636 13.1347
H 54 14.2121 2.6845 13.1216 4.0017 4.6051 12.3282
H 55 13.8391 2.4674 12.8315 3.4584 4.1962 12.0000
H 56 15.8929 4.5228 14.9037 5.4700 6.2578 14.0670
H 57 15.8015 4.2931 14.7334 5.4812 6.1679 13.9310
H 58 14.9273 3.4316 13.8693 4.6087 5.2915 13.0614
H 59 3.5054 15.0000 4.6777 13.9430 13.1347 5.3636
H 60 2.6845 14.2121 4.0017 13.1216 12.3282 4.6051
H 61 2.4674 13.8391 3.4584 12.8315 12.0000 4.1962
H 62 4.5228 15.8929 5.4700 14.9037 14.0670 6.2578
H 63 4.2931 15.8015 5.4812 14.7334 13.9310 6.1679
H 64 3.4316 14.9273 4.6087 13.8693 13.0614 5.2915
H 65 13.1623 1.7732 12.1401 2.8292 3.5191 11.3139
H 66 1.7732 13.1623 2.8292 12.1401 11.3139 3.5191
H 67 12.6805 2.8441 11.9046 2.4825 3.4769 10.9906
H 68 12.4798 3.5191 11.8154 2.7431 3.7289 10.8731
H 69 13.3408 4.0840 12.6905 3.5505 4.5475 11.7463
H 70 2.8441 12.6805 2.4825 11.9046 10.9906 3.4769
H 71 3.5191 12.4798 2.7431 11.8154 10.8731 3.7289
H 72 4.0840 13.3408 3.5505 12.6905 11.7463 4.5475
H 73 12.1304 2.2901 11.3139 1.8397 2.8292 10.4108
H 74 2.2901 12.1304 1.8397 11.3139 10.4108 2.8292
H 75 0.6200 12.1386 2.1115 11.0576 10.2566 2.5559
H 76 12.1386 0.6200 11.0576 2.1115 2.5559 10.2566
H 77 11.6827 0.6200 10.5178 2.2901 2.3716 9.7593
H 78 10.9282 0.6200 9.8233 1.5201 1.4956 9.0317
H 79 0.6200 11.6827 2.2901 10.5178 9.7593 2.3716
H 80 0.6200 10.9282 1.5201 9.8233 9.0317 1.4956
H 81 10.3992 2.2901 9.5918 0.6200 1.4158 8.6824
H 82 2.2901 10.3992 0.6200 9.5918 8.6824 1.4158
H 83 9.7593 1.7733 8.6824 1.4158 0.6200 7.8743
H 84 1.7733 9.7593 1.4158 8.6824 7.8743 0.6200
H 85 8.6686 3.3533 7.8743 1.8396 1.4158 6.9559
H 86 3.3533 8.6686 1.8396 7.8743 6.9559 1.4158
H 87 8.7778 2.8441 7.6142 2.4824 1.4955 6.8485
H 88 8.3956 3.5191 7.1151 3.3532 2.3715 6.4222
H 89 2.8441 8.7778 2.4824 7.6142 6.8485 1.4955
H 90 3.5191 8.3956 3.3532 7.1151 6.4222 2.3715
H 91 7.5974 4.0841 6.3870 3.5504 2.5558 5.6451
H 92 4.0841 7.5974 3.5504 6.3870 5.6451 2.5558
H 93 4.8213 6.9386 3.5191 6.1647 5.2330 2.8292
H 94 6.9386 4.8213 6.1647 3.5191 2.8292 5.2330
H 95 5.2101 6.4222 4.4726 5.2330 4.4726 3.5191
H 96 6.4222 5.2101 5.2330 4.4726 3.5191 4.4726
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 6.0828 0.0000
C 33 5.1962 1.0000 0.0000
C 34 1.0000 5.1962 4.3590 0.0000
C 35 1.7320 5.2915 4.5826 1.0000 0.0000
C 36 5.2915 1.7320 1.0000 4.5826 5.0001 0.0000
C 37 1.7321 4.3589 3.4641 1.0001 1.7321 3.6055
C 38 4.3589 1.7321 1.0001 3.4641 3.6055 1.7321
C 39 3.4641 2.6458 1.7321 2.6458 3.0000 2.0000
C 40 2.6458 3.4641 2.6458 1.7321 2.0000 3.0000
H 41 7.5396 13.6146 12.7355 8.4267 8.5572 12.7662
H 42 7.1639 13.2027 12.3501 8.0066 8.0586 12.4375
H 43 13.6146 7.5396 8.4267 12.7355 12.7662 8.5572
H 44 13.2027 7.1639 8.0066 12.3501 12.4375 8.0586
H 45 7.3135 13.3656 12.4375 8.2726 8.5791 12.3501
H 46 7.5914 13.6721 12.7662 8.5193 8.7386 12.7355
H 47 13.3656 7.3135 8.2726 12.4375 12.3501 8.5791
H 48 13.6721 7.5914 8.5193 12.7662 12.7355 8.7386
H 49 11.9842 5.9981 6.9829 11.0379 10.9035 7.3967
H 50 12.7651 6.7558 7.7334 11.8230 11.6976 8.1090
H 51 5.9981 11.9842 11.0379 6.9829 7.3967 10.9035
H 52 6.7558 12.7651 11.8230 7.7334 8.1090 11.6976
H 53 6.3252 12.2180 11.4190 7.0637 6.9673 11.6080
H 54 5.5863 11.4011 10.6203 6.2770 6.1315 10.8442
H 55 5.1350 11.1013 10.2758 5.9174 5.9079 10.4261
H 56 7.1772 13.1730 12.3406 7.9845 7.9775 12.4660
H 57 7.1308 13.0103 12.2175 7.8644 7.7487 12.4126
H 58 6.2540 12.1445 11.3459 6.9908 6.8934 11.5361
H 59 12.2180 6.3252 7.0637 11.4190 11.6080 6.9673
H 60 11.4011 5.5863 6.2770 10.6203 10.8442 6.1315
H 61 11.1013 5.1350 5.9174 10.2758 10.4261 5.9079
H 62 13.1730 7.1772 7.9845 12.3406 12.4660 7.9775
H 63 13.0103 7.1308 7.8644 12.2175 12.4126 7.7487
H 64 12.1445 6.2540 6.9908 11.3459 11.5361 6.8934
H 65 4.4726 10.4108 9.5919 5.2330 5.2100 9.7593
H 66 10.4108 4.4726 5.2330 9.5919 9.7593 5.2100
H 67 4.1339 10.1879 9.2665 5.1005 5.4718 9.2164
H 68 4.2029 10.1225 9.1698 5.2004 5.7153 9.0258
H 69 5.0675 10.9989 10.0450 6.0624 6.5442 9.8908
H 70 10.1879 4.1339 5.1005 9.2665 9.2164 5.4718
H 71 10.1225 4.2029 5.2004 9.1698 9.0258 5.7153
H 72 10.9989 5.0675 6.0624 10.0450 9.8908 6.5442
H 73 3.5191 9.5919 8.6825 4.4726 4.8212 8.6686
H 74 9.5919 3.5191 4.4726 8.6825 8.6686 4.8212
H 75 9.3340 3.5505 4.2047 8.5470 8.7778 4.0841
H 76 3.5505 9.3340 8.5470 4.2047 4.0841 8.7778
H 77 3.3533 8.8105 8.0775 3.8242 3.5191 8.3956
H 78 2.4825 8.1022 7.3294 3.0148 2.8441 7.5974
H 79 8.8105 3.3533 3.8242 8.0775 8.3956 3.5191
H 80 8.1022 2.4825 3.0148 7.3294 7.5974 2.8441
H 81 1.8396 7.8743 6.9559 2.8291 3.3532 6.9386
H 82 7.8743 1.8396 2.8291 6.9559 6.9386 3.3532
H 83 1.4158 6.9559 6.1648 1.8396 1.7732 6.4222
H 84 6.9559 1.4158 1.8396 6.1648 6.4222 1.7732
H 85 0.6200 6.1648 5.2331 1.4158 2.2901 5.2101
H 86 6.1648 0.6200 1.4158 5.2331 5.2101 2.2901
H 87 1.5200 5.9015 5.1725 1.1766 0.6200 5.5457
H 88 2.2901 5.4429 4.8213 1.6200 0.6200 5.3371
H 89 5.9015 1.5200 1.1766 5.1725 5.5457 0.6200
H 90 5.4429 2.2901 1.6200 4.8213 5.3371 0.6200
H 91 2.1114 4.6842 4.0019 1.1766 0.6200 4.4739
H 92 4.6842 2.1114 1.1766 4.0019 4.4739 0.6200
H 93 4.4726 1.8397 1.4158 3.5191 3.4849 2.2901
H 94 1.8397 4.4726 3.5191 1.4158 2.2901 3.4849
H 95 3.5191 2.8292 1.8397 2.8292 3.3533 1.7733
H 96 2.8292 3.5191 2.8292 1.8397 1.7733 3.3533
C 37 C 38 C 39 C 40 H 41 H 42
------------------------------------------------------------------
C 37 0.0000
C 38 2.6457 0.0000
C 39 1.7320 1.0000 0.0000
C 40 1.0000 1.7320 1.0000 0.0000
H 41 9.2715 11.8844 11.0034 10.1551 0.0000
H 42 8.8914 11.4706 10.6203 9.7387 0.7971 0.0000
H 43 11.8844 9.2715 10.1551 11.0034 21.1519 20.7412
H 44 11.4706 8.8914 9.7387 10.6203 20.7412 20.3535
H 45 9.0123 11.6578 10.7217 9.9585 1.5278 2.1652
H 46 9.3137 11.9503 11.0390 10.2321 0.7846 1.5278
H 47 11.6578 9.0123 9.9585 10.7217 20.8565 20.3978
H 48 11.9503 9.3137 10.2321 11.0390 21.1930 20.7570
H 49 10.2956 7.6549 8.6245 9.3389 19.4370 18.9607
H 50 11.0710 8.4275 9.3908 10.1194 20.2273 19.7540
H 51 7.6549 10.2956 9.3389 8.6245 2.6464 2.9532
H 52 8.4275 11.0710 10.1194 9.3908 2.1562 2.6463
H 53 8.0085 10.4953 9.7090 8.7763 2.2922 1.5098
H 54 7.2389 9.6845 8.9216 7.9747 3.0449 2.3039
H 55 6.8393 9.3718 8.5547 7.6435 2.7699 2.1673
H 56 8.8941 11.4427 10.6159 9.7131 1.2440 0.4752
H 57 8.8122 11.2898 10.5100 9.5737 2.1183 1.3473
H 58 7.9363 10.4219 9.6362 8.7031 2.3394 1.5616
H 59 10.4953 8.0085 8.7763 9.7090 19.7290 19.3814
H 60 9.6845 7.2389 7.9747 8.9216 18.8976 18.5611
H 61 9.3718 6.8393 7.6435 8.5547 18.6316 18.2631
H 62 11.4427 8.8941 9.7131 10.6159 20.7050 20.3334
H 63 11.2898 8.8122 9.5737 10.5100 20.5141 20.1726
H 64 10.4219 7.9363 8.7031 9.6362 19.6553 19.3079
H 65 6.1648 8.6824 7.8743 6.9559 3.4355 2.8610
H 66 8.6824 6.1648 6.9559 7.8743 17.9384 17.5737
H 67 5.8323 8.4774 7.5459 6.7780 3.6212 3.4820
H 68 5.8142 8.4454 7.4796 6.7959 4.1143 4.1142
H 69 6.6898 9.3220 8.3563 7.6699 3.4820 3.6211
H 70 8.4774 5.8323 6.7780 7.5459 17.6910 17.2450
H 71 8.4454 5.8142 6.7959 7.4796 17.5614 17.0832
H 72 9.3220 6.6898 7.6699 8.3563 18.4318 17.9492
H 73 5.2331 7.8743 6.9559 6.1648 4.1068 3.8678
H 74 7.8743 5.2331 6.1648 6.9559 17.1092 16.6752
H 75 7.6142 5.1725 5.9015 6.8485 16.8428 16.4966
H 76 5.1725 7.6142 6.8485 5.9015 4.6101 4.0280
H 77 4.8213 7.1151 6.4222 5.4429 5.4197 4.7952
H 78 4.0019 6.3870 5.6451 4.6842 5.7884 5.2430
H 79 7.1151 4.8213 5.4429 6.4222 16.2695 15.9533
H 80 6.3870 4.0019 4.6842 5.6451 15.6046 15.2628
H 81 3.5191 6.1647 5.2330 4.4726 5.8294 5.5403
H 82 6.1647 3.5191 4.4726 5.2330 15.3821 14.9441
H 83 2.8292 5.2330 4.4726 3.5191 6.7848 6.2972
H 84 5.2330 2.8292 3.5191 4.4726 14.4761 14.1197
H 85 1.8397 4.4726 3.5191 2.8292 7.5562 7.2408
H 86 4.4726 1.8397 2.8292 3.5191 13.6563 13.2133
H 87 2.1115 4.2047 3.5505 2.5559 7.9491 7.4430
H 88 2.2901 3.8242 3.3533 2.3716 8.6950 8.1525
H 89 4.2047 2.1115 2.5559 3.5505 13.3848 13.0527
H 90 3.8242 2.2901 2.3716 3.3533 12.8245 12.5315
H 91 1.5201 3.0148 2.4825 1.4956 9.1669 8.6748
H 92 3.0148 1.5201 1.4956 2.4825 12.1478 11.8228
H 93 2.8291 0.6200 1.4158 1.8396 11.9322 11.4829
H 94 0.6200 2.8291 1.8396 1.4158 9.2850 8.9534
H 95 1.8396 1.4158 0.6200 1.4158 11.0148 10.6723
H 96 1.4158 1.8396 1.4158 0.6200 10.2110 9.7531
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7971 0.0000
H 45 20.8565 20.3978 0.0000
H 46 21.1930 20.7570 0.7971 0.0000
H 47 1.5278 2.1652 20.6701 20.9535 0.0000
H 48 0.7846 1.5278 20.9535 21.2629 0.7971 0.0000
H 49 2.6464 2.9532 19.2974 19.5567 1.5278 2.1653
H 50 2.1562 2.6463 20.0774 20.3423 0.7847 1.5279
H 51 19.4370 18.9607 1.5278 2.1653 19.2974 19.5567
H 52 20.2273 19.7540 0.7847 1.5279 20.0774 20.3423
H 53 19.7290 19.3814 3.4209 2.9443 19.3058 19.7021
H 54 18.8976 18.5611 3.9641 3.6114 18.4555 18.8601
H 55 18.6316 18.2631 3.3816 3.1803 18.2565 18.6292
H 56 20.7050 20.3334 2.6389 1.9973 20.3274 20.7028
H 57 20.5141 20.1726 3.4959 2.8737 20.0754 20.4796
H 58 19.6553 19.3079 3.4441 2.9811 19.2319 19.6283
H 59 2.2922 1.5098 19.3058 19.7021 3.4209 2.9443
H 60 3.0449 2.3039 18.4555 18.8601 3.9641 3.6114
H 61 2.7699 2.1673 18.2565 18.6292 3.3816 3.1803
H 62 1.2440 0.4752 20.3274 20.7028 2.6389 1.9973
H 63 2.1183 1.3473 20.0754 20.4796 3.4959 2.8737
H 64 2.3394 1.5616 19.2319 19.6283 3.4441 2.9811
H 65 17.9384 17.5737 3.8988 3.7875 17.5589 17.9332
H 66 3.4355 2.8610 17.5589 17.9332 3.8988 3.7875
H 67 17.6910 17.2450 3.1810 3.5194 17.4897 17.7778
H 68 17.5614 17.0832 3.3547 3.8564 17.4357 17.6865
H 69 18.4318 17.9492 2.5410 3.1165 18.3119 18.5606
H 70 3.6212 3.4820 17.4897 17.7778 3.1810 3.5194
H 71 4.1143 4.1142 17.4357 17.6865 3.3547 3.8564
H 72 3.4820 3.6211 18.3119 18.5606 2.5410 3.1165
H 73 17.1092 16.6752 3.8000 4.0838 16.8842 17.1833
H 74 4.1068 3.8678 16.8842 17.1833 3.8000 4.0838
H 75 4.6101 4.0280 16.4308 16.8194 4.9885 4.9388
H 76 16.8428 16.4966 4.9885 4.9388 16.4308 16.8194
H 77 16.2695 15.9533 5.8600 5.7866 15.8005 16.2154
H 78 15.6046 15.2628 6.0125 6.0535 15.1917 15.5795
H 79 5.4197 4.7952 15.8005 16.2154 5.8600 5.7866
H 80 5.7884 5.2430 15.1917 15.5795 6.0125 6.0535
H 81 15.3821 14.9441 5.4932 5.8132 15.1770 15.4645
H 82 5.8294 5.5403 15.1770 15.4645 5.4932 5.8132
H 83 14.4761 14.1197 6.8315 6.9696 14.1013 14.4696
H 84 6.7848 6.2972 14.1013 14.4696 6.8315 6.9696
H 85 13.6563 13.2133 7.2048 7.5437 13.4762 13.7491
H 86 7.5562 7.2408 13.4762 13.7491 7.2048 7.5437
H 87 13.3848 13.0527 8.0036 8.1441 12.9695 13.3554
H 88 12.8245 12.5315 8.8209 8.9283 12.3365 12.7558
H 89 7.9491 7.4430 12.9695 13.3554 8.0036 8.1441
H 90 8.6950 8.1525 12.3365 12.7558 8.8209 8.9283
H 91 12.1478 11.8228 9.1604 9.3365 11.7309 12.1155
H 92 9.1669 8.6748 11.7309 12.1155 9.1604 9.3365
H 93 9.2850 8.9534 11.7844 12.0383 8.9244 9.2749
H 94 11.9322 11.4829 8.9244 9.2749 11.7844 12.0383
H 95 10.2110 9.7531 10.6479 11.0063 10.1064 10.3347
H 96 11.0148 10.6723 10.1064 10.3347 10.6479 11.0063
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.7971 0.0000
H 51 17.9498 18.7230 0.0000
H 52 18.7230 19.4982 0.7971 0.0000
H 53 17.8428 18.6391 3.6769 3.6689 0.0000
H 54 16.9876 17.7843 3.8998 4.0619 0.8768 0.0000
H 55 16.8110 17.6054 3.0975 3.3537 1.2400 0.8769
H 56 18.8783 19.6732 3.3537 3.0975 1.1766 2.0319
H 57 18.6068 19.4035 4.0620 3.8998 0.8057 1.6200
H 58 17.7690 18.5653 3.6689 3.6769 0.0739 0.8056
H 59 3.6769 3.6689 17.8428 18.6391 18.4818 17.6836
H 60 3.8998 4.0619 16.9876 17.7843 17.6836 16.8932
H 61 3.0975 3.3537 16.8110 17.6054 17.3308 16.5236
H 62 3.3537 3.0975 18.8783 19.6732 19.3893 18.5770
H 63 4.0620 3.8998 18.6068 19.4035 19.2809 18.4846
H 64 3.6689 3.6769 17.7690 18.5653 18.4088 17.6108
H 65 16.1130 16.9074 3.3701 3.7575 1.8543 1.2097
H 66 3.3701 3.7575 16.1130 16.9074 16.6505 15.8466
H 67 16.1169 16.8965 1.9300 2.6421 3.3596 3.1197
H 68 16.0997 16.8694 1.8777 2.6726 4.1796 3.9894
H 69 16.9765 17.7461 1.0254 1.8217 3.9893 3.9872
H 70 1.9300 2.6421 16.1169 16.8965 16.1828 15.3408
H 71 1.8777 2.6726 16.0997 16.8694 15.9671 15.1131
H 72 1.0254 1.8217 16.9765 17.7461 16.8234 15.9671
H 73 15.5020 16.2838 2.5834 3.2887 3.4950 3.0924
H 74 2.5834 3.2887 15.5020 16.2838 15.6353 14.7992
H 75 4.2492 4.7529 14.9757 15.7712 15.6105 14.8196
H 76 14.9757 15.7712 4.2492 4.7529 2.8864 2.0736
H 77 14.3283 15.1252 5.1153 5.6293 3.5290 2.6630
H 78 13.7385 14.5337 5.0654 5.6718 4.1248 3.2988
H 79 5.1153 5.6293 14.3283 15.1252 15.1229 14.3516
H 80 5.0654 5.6718 13.7385 14.5337 14.3904 13.6058
H 81 13.8091 14.5870 4.1585 4.9190 4.9339 4.3310
H 82 4.1585 4.9190 13.8091 14.5870 13.9044 13.0699
H 83 12.6645 13.4573 5.7093 6.3937 5.2626 4.4555
H 84 5.7093 6.3937 12.6645 13.4573 13.2281 12.4390
H 85 12.1274 12.8997 5.8234 6.6013 6.5169 5.8268
H 86 5.8234 6.6013 12.1274 12.8997 12.1740 11.3415
H 87 11.5211 12.3156 6.8556 7.5535 6.3475 5.5129
H 88 10.8656 11.6623 7.7074 8.3934 6.9792 6.1220
H 89 6.8556 7.5535 11.5211 12.3156 12.2121 11.4428
H 90 7.7074 8.3934 10.8656 11.6623 11.7664 11.0264
H 91 10.2861 11.0799 7.9494 8.6733 7.5871 6.7502
H 92 7.9494 8.6733 10.2861 11.0799 11.0056 10.2482
H 93 7.5188 8.3041 10.4620 11.2259 10.4440 9.6142
H 94 10.4620 11.2259 7.5188 8.3041 8.1608 7.4260
H 95 8.8224 9.5729 9.2277 10.0169 9.8350 9.0741
H 96 9.2277 10.0169 8.8224 9.5729 8.7150 7.8893
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 2.0739 0.0000
H 57 2.0319 0.8769 0.0000
H 58 1.1766 1.2400 0.8769 0.0000
H 59 17.3308 19.3893 19.2809 18.4088 0.0000
H 60 16.5236 18.5770 18.4846 17.6108 0.8768 0.0000
H 61 16.1930 18.2578 18.1272 17.2575 1.2400 0.8769
H 62 18.2578 20.3244 20.1839 19.3159 1.1766 2.0319
H 63 18.1272 20.1839 20.0806 19.2080 0.8057 1.6200
H 64 17.2575 19.3159 19.2080 18.3358 0.0739 0.8056
H 65 0.6980 2.7697 2.6600 1.7840 16.6505 15.8466
H 66 15.5083 17.5715 17.4479 16.5773 1.8543 1.2097
H 67 2.2554 3.6820 4.0434 3.3144 16.1828 15.3408
H 68 3.1196 4.3753 4.8235 4.1393 15.9671 15.1131
H 69 3.1168 3.9513 4.5283 3.9628 16.8234 15.9671
H 70 15.1130 17.1862 16.9602 16.1089 3.3596 3.1197
H 71 14.9333 17.0008 16.7326 15.8933 4.1796 3.9894
H 72 15.7971 17.8629 17.5859 16.7496 3.9893 3.9872
H 73 2.2904 4.0028 4.2404 3.4396 15.6353 14.7992
H 74 14.5516 16.6255 16.4172 15.5614 3.4950 3.0924
H 75 14.4525 16.5079 16.4113 15.5377 2.8864 2.0736
H 76 1.8608 3.9063 3.6763 2.8126 15.6105 14.8196
H 77 2.6501 4.6251 4.2796 3.4557 15.1229 14.3516
H 78 3.0793 5.1402 4.9107 4.0509 14.3904 13.6058
H 79 13.9447 15.9850 15.9270 15.0508 3.5290 2.6630
H 80 13.2263 15.2784 15.1924 14.3178 4.1248 3.2988
H 81 3.6952 5.6227 5.7260 4.8686 13.9044 13.0699
H 82 12.8196 14.8934 14.6873 13.8306 4.9339 4.3310
H 83 4.1597 6.2334 6.0570 5.1891 13.2281 12.4390
H 84 12.0703 14.1271 14.0291 13.1553 5.2626 4.4555
H 85 5.2973 7.2943 7.3207 6.4478 12.1740 11.3415
H 86 11.0876 13.1615 12.9581 12.1002 6.5169 5.8268
H 87 5.2899 7.3585 7.1296 6.2737 12.2121 11.4428
H 88 5.9865 8.0359 7.7412 6.9055 11.7664 11.0264
H 89 11.0346 13.0779 13.0163 12.1400 6.3475 5.5129
H 90 10.5659 12.5831 12.5721 11.6954 6.9792 6.1220
H 91 6.5263 8.5966 8.3679 7.5133 11.0056 10.2482
H 92 9.8191 11.8549 11.8107 10.9339 7.5871 6.7502
H 93 9.3555 11.4294 11.2296 10.3702 8.1608 7.4260
H 94 6.9620 8.9888 8.9666 8.0900 10.4440 9.6142
H 95 8.6532 10.6953 10.6398 9.7631 8.7150 7.8893
H 96 7.6236 9.6974 9.5026 8.6412 9.8350 9.0741
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 2.0739 0.0000
H 63 2.0319 0.8769 0.0000
H 64 1.1766 1.2400 0.8769 0.0000
H 65 15.5083 17.5715 17.4479 16.5773 0.0000
H 66 0.6980 2.7697 2.6600 1.7840 14.8249 0.0000
H 67 15.1130 17.1862 16.9602 16.1089 2.1060 14.4165
H 68 14.9333 17.0008 16.7326 15.8933 2.9788 14.2353
H 69 15.7971 17.8629 17.5859 16.7496 3.1721 15.0990
H 70 2.2554 3.6820 4.0434 3.3144 14.4165 2.1060
H 71 3.1196 4.3753 4.8235 4.1393 14.2353 2.9788
H 72 3.1168 3.9513 4.5283 3.9628 15.0990 3.1721
H 73 14.5516 16.6255 16.4172 15.5614 1.9436 13.8564
H 74 2.2904 4.0028 4.2404 3.4396 13.8564 1.9436
H 75 1.8608 3.9063 3.6763 2.8126 13.7745 1.1751
H 76 14.4525 16.5079 16.4113 15.5377 1.1751 13.7745
H 77 13.9447 15.9850 15.9270 15.0508 2.0000 13.2762
H 78 13.2263 15.2784 15.1924 14.3178 2.3825 12.5507
H 79 2.6501 4.6251 4.2796 3.4557 13.2762 2.0000
H 80 3.0793 5.1402 4.9107 4.0509 12.5507 2.3825
H 81 12.8196 14.8934 14.6873 13.8306 3.1269 12.1243
H 82 3.6952 5.6227 5.7260 4.8686 12.1243 3.1269
H 83 12.0703 14.1271 14.0291 13.1553 3.4641 11.3920
H 84 4.1597 6.2334 6.0570 5.1891 11.3920 3.4641
H 85 11.0876 13.1615 12.9581 12.1002 4.6666 10.3923
H 86 5.2973 7.2943 7.3207 6.4478 10.3923 4.6666
H 87 11.0346 13.0779 13.0163 12.1400 4.5919 10.3654
H 88 10.5659 12.5831 12.5721 11.6954 5.2915 9.9125
H 89 5.2899 7.3585 7.1296 6.2737 10.3654 4.5919
H 90 5.9865 8.0359 7.7412 6.9055 9.9125 5.2915
H 91 9.8191 11.8549 11.8107 10.9339 5.8285 9.1551
H 92 6.5263 8.5966 8.3679 7.5133 9.1551 5.8285
H 93 6.9620 8.9888 8.9666 8.0900 8.6602 6.3070
H 94 9.3555 11.4294 11.2296 10.3702 6.3070 8.6602
H 95 7.6236 9.6974 9.5026 8.6412 7.9861 6.9282
H 96 8.6532 10.6953 10.6398 9.7631 6.9282 7.9861
H 67 H 68 H 69 H 70 H 71 H 72
------------------------------------------------------------------
H 67 0.0000
H 68 0.8768 0.0000
H 69 1.2399 0.8768 0.0000
H 70 14.3096 14.2563 15.1327 0.0000
H 71 14.2563 14.2569 15.1332 0.8768 0.0000
H 72 15.1327 15.1332 16.0096 1.2399 0.8768 0.0000
H 73 0.6533 1.2347 1.8414 13.7056 13.6380 14.5139
H 74 13.7056 13.6380 14.5139 0.6533 1.2347 1.8414
H 75 13.3005 13.0986 13.9590 2.5904 3.3596 3.8121
H 76 2.5904 3.3596 3.8121 13.3005 13.0986 13.9590
H 77 3.3952 4.1077 4.6314 12.6974 12.4549 13.3069
H 78 3.1995 3.7750 4.4267 12.0605 11.8612 12.7227
H 79 12.6974 12.4549 13.3069 3.3952 4.1077 4.6314
H 80 12.0605 11.8612 12.7227 3.1995 3.7750 4.4267
H 81 2.3137 2.3801 3.2349 11.9965 11.9521 12.8288
H 82 11.9965 11.9521 12.8288 2.3137 2.3801 3.2349
H 83 3.7799 4.1417 4.9204 10.9537 10.7872 11.6547
H 84 10.9537 10.7872 11.6547 3.7799 4.1417 4.9204
H 85 4.0347 3.9755 4.8516 10.2952 10.2817 11.1582
H 86 10.2952 10.2817 11.1582 4.0347 3.9755 4.8516
H 87 4.9261 5.2222 6.0319 9.8364 9.6435 10.5076
H 88 5.7775 6.0953 6.8991 9.2397 8.9914 9.8451
H 89 9.8364 9.6435 10.5076 4.9261 5.2222 6.0319
H 90 9.2397 8.9914 9.8451 5.7775 6.0953 6.8991
H 91 6.0319 6.2311 7.0738 8.5964 8.4085 9.2744
H 92 8.5964 8.4085 9.2744 6.0319 6.2311 7.0738
H 93 8.6061 8.6356 9.5095 5.7624 5.6520 6.5278
H 94 5.7624 5.6520 6.5278 8.6061 8.6356 9.5095
H 95 7.4921 7.3542 8.2271 6.9383 7.0309 7.8967
H 96 6.9383 7.0309 7.8967 7.4921 7.3542 8.2271
H 73 H 74 H 75 H 76 H 77 H 78
------------------------------------------------------------------
H 73 0.0000
H 74 13.1064 0.0000
H 75 12.7501 2.1342 0.0000
H 76 2.1342 12.7501 12.7460 0.0000
H 77 2.8736 12.1656 12.2813 0.8768 0.0000
H 78 2.5889 11.5107 11.5326 1.2400 0.8768 0.0000
H 79 12.1656 2.8736 0.8768 12.2813 11.8634 11.0865
H 80 11.5107 2.5889 1.2400 11.5326 11.0865 10.3256
H 81 1.7321 11.3920 11.0189 2.5890 2.8736 2.1342
H 82 11.3920 1.7321 2.5890 11.0189 10.4403 9.7797
H 83 3.1269 10.3923 10.3654 2.3826 2.0000 1.1752
H 84 10.3923 3.1269 2.3826 10.3654 9.9125 9.1551
H 85 3.4641 9.6839 9.2881 3.8536 3.7759 2.8995
H 86 9.6839 3.4641 3.8536 9.2881 8.7178 8.0493
H 87 4.2731 9.2881 9.3738 3.4641 2.9109 2.2241
H 88 5.1242 8.7178 8.9741 4.1309 3.4641 2.9109
H 89 9.2881 4.2731 3.4641 9.3738 8.9741 8.1854
H 90 8.7178 5.1242 4.1309 8.9741 8.6452 7.8234
H 91 5.3850 8.0493 8.1854 4.7041 4.1309 3.4641
H 92 8.0493 5.3850 4.7041 8.1854 7.8234 7.0149
H 93 7.9861 5.1962 5.3851 7.5578 7.0000 6.3196
H 94 5.1962 7.9861 7.5578 5.3851 5.1243 4.2732
H 95 6.9282 6.3070 5.8286 7.0104 6.6527 5.8405
H 96 6.3070 6.9282 7.0104 5.8286 5.2915 4.5920
H 79 H 80 H 81 H 82 H 83 H 84
------------------------------------------------------------------
H 79 0.0000
H 80 0.8768 0.0000
H 81 10.4403 9.7797 0.0000
H 82 2.8736 2.1342 9.6838 0.0000
H 83 9.9125 9.1551 1.9436 8.6602 0.0000
H 84 2.0000 1.1752 8.6602 1.9436 7.9861 0.0000
H 85 8.7178 8.0493 1.7320 7.9861 1.9436 6.9282
H 86 3.7759 2.8995 7.9861 1.7320 6.9282 1.9436
H 87 8.9741 8.1854 2.8995 7.5578 1.1751 7.0104
H 88 8.6452 7.8234 3.7759 7.0000 2.0000 6.6527
H 89 2.9109 2.2241 7.5578 2.8995 7.0104 1.1751
H 90 3.4641 2.9109 7.0000 3.7759 6.6527 2.0000
H 91 7.8234 7.0149 3.8536 6.3196 2.3825 5.8405
H 92 4.1309 3.4641 6.3196 3.8536 5.8405 2.3825
H 93 5.1243 4.2732 6.3069 3.4641 5.1961 3.1269
H 94 7.0000 6.3196 3.4641 6.3069 3.1269 5.1961
H 95 5.2915 4.5920 5.1961 4.6666 4.6666 3.4641
H 96 6.6527 5.8405 4.6666 5.1961 3.4641 4.6666
H 85 H 86 H 87 H 88 H 89 H 90
------------------------------------------------------------------
H 85 0.0000
H 86 6.3070 0.0000
H 87 2.1342 5.8286 0.0000
H 88 2.8736 5.2915 0.8768 0.0000
H 89 5.8286 2.1342 6.1055 5.8514 0.0000
H 90 5.2915 2.8736 5.8514 5.7217 0.8768 0.0000
H 91 2.5889 4.5920 1.2400 0.8768 5.0001 4.8477
H 92 4.5920 2.5889 5.0001 4.8477 1.2400 0.8768
H 93 4.6666 1.7321 4.1017 3.6055 2.5890 2.8736
H 94 1.7321 4.6666 2.5890 2.8736 4.1017 3.6055
H 95 3.4641 3.1269 3.8536 3.7759 2.3826 2.0000
H 96 3.1269 3.4641 2.3826 2.0000 3.8536 3.7759
H 91 H 92 H 93 H 94 H 95 H 96
------------------------------------------------------------------
H 91 0.0000
H 92 3.9748 0.0000
H 93 2.8694 2.1342 0.0000
H 94 2.1342 2.8694 3.1269 0.0000
H 95 2.8995 1.1752 1.9436 1.7320 0.0000
H 96 1.1752 2.8995 1.7320 1.9436 1.9436 0.0000
ATOMIC CHARGES
C 1 -0.0098906804
C 2 -0.0098906804
C 3 -0.0435822248
C 4 -0.0435822248
C 5 -0.0485715660
C 6 -0.0485715660
C 7 -0.0427245167
C 8 -0.0427245167
C 9 -0.0314124362
C 10 -0.0314124362
C 11 -0.0689330234
C 12 -0.0689330234
C 13 -0.0557917256
C 14 -0.0557917256
C 15 -0.0557917256
C 16 -0.0557917256
C 17 -0.0578581070
C 18 -0.0578581070
C 19 -0.0432209566
C 20 -0.0432209566
C 21 -0.0585644146
C 22 -0.0585644146
C 23 -0.0504370214
C 24 -0.0504370214
C 25 -0.0397086455
C 26 -0.0397086455
C 27 -0.0588290883
C 28 -0.0588290883
C 29 -0.0612621268
C 30 -0.0612621268
C 31 -0.0588291925
C 32 -0.0588291925
C 33 -0.0504454546
C 34 -0.0504454546
C 35 -0.0397087524
C 36 -0.0397087524
C 37 -0.0588372026
C 38 -0.0588372026
C 39 -0.0615020263
C 40 -0.0615020263
H 41 0.0273672920
H 42 0.0273672920
H 43 0.0273672920
H 44 0.0273672920
H 45 0.0268564918
H 46 0.0268564918
H 47 0.0268564918
H 48 0.0268564918
H 49 0.0310077126
H 50 0.0310077126
H 51 0.0310077126
H 52 0.0310077126
H 53 0.0238124496
H 54 0.0238124496
H 55 0.0238124496
H 56 0.0238124496
H 57 0.0238124496
H 58 0.0238124496
H 59 0.0238124496
H 60 0.0238124496
H 61 0.0238124496
H 62 0.0238124496
H 63 0.0238124496
H 64 0.0238124496
H 65 0.0620533341
H 66 0.0620533341
H 67 0.0274534691
H 68 0.0274534691
H 69 0.0274534691
H 70 0.0274534691
H 71 0.0274534691
H 72 0.0274534691
H 73 0.0620285245
H 74 0.0620285245
H 75 0.0277532867
H 76 0.0277532867
H 77 0.0277532867
H 78 0.0277532867
H 79 0.0277532867
H 80 0.0277532867
H 81 0.0620201178
H 82 0.0620201178
H 83 0.0617745222
H 84 0.0617745222
H 85 0.0620201174
H 86 0.0620201174
H 87 0.0277532863
H 88 0.0277532863
H 89 0.0277532863
H 90 0.0277532863
H 91 0.0277532863
H 92 0.0277532863
H 93 0.0620200164
H 94 0.0620200164
H 95 0.0617664382
H 96 0.0617664382
BOND ANGLES
8 1 4 C2 C3 C3 120.001
1 4 6 C3 C3 C3 120.001
1 4 41 C3 C3 HC 160.002
1 4 42 C3 C3 HC 79.995
15 1 4 C3 C3 C3 90.000
1 4 6 C3 C3 C3 120.001
1 4 41 C3 C3 HC 160.002
1 4 42 C3 C3 HC 79.995
16 1 4 C3 C3 C3 150.001
1 4 6 C3 C3 C3 120.001
1 4 41 C3 C3 HC 160.002
1 4 42 C3 C3 HC 79.995
4 1 8 C3 C3 C2 120.001
1 8 12 C3 C2 C2 119.998
1 8 18 C3 C2 C2 120.001
15 1 8 C3 C3 C2 149.999
1 8 12 C3 C2 C2 119.998
1 8 18 C3 C2 C2 120.001
16 1 8 C3 C3 C2 89.997
1 8 12 C3 C2 C2 119.998
1 8 18 C3 C2 C2 120.001
4 1 15 C3 C3 C3 90.000
1 15 56 C3 C3 HC 89.999
1 15 57 C3 C3 HC 179.974
1 15 58 C3 C3 HC 89.996
8 1 15 C2 C3 C3 149.999
1 15 56 C3 C3 HC 89.999
1 15 57 C3 C3 HC 179.974
1 15 58 C3 C3 HC 89.996
16 1 15 C3 C3 C3 60.001
1 15 56 C3 C3 HC 89.999
1 15 57 C3 C3 HC 179.974
1 15 58 C3 C3 HC 89.996
4 1 16 C3 C3 C3 150.001
1 16 53 C3 C3 HC 90.001
1 16 54 C3 C3 HC 179.974
1 16 55 C3 C3 HC 90.004
8 1 16 C2 C3 C3 89.997
1 16 53 C3 C3 HC 90.001
1 16 54 C3 C3 HC 179.974
1 16 55 C3 C3 HC 90.004
15 1 16 C3 C3 C3 60.001
1 16 53 C3 C3 HC 90.001
1 16 54 C3 C3 HC 179.974
1 16 55 C3 C3 HC 90.004
7 2 3 C2 C3 C3 119.999
2 3 5 C3 C3 C3 120.001
2 3 43 C3 C3 HC 160.002
2 3 44 C3 C3 HC 79.995
13 2 3 C3 C3 C3 90.000
2 3 5 C3 C3 C3 120.001
2 3 43 C3 C3 HC 160.002
2 3 44 C3 C3 HC 79.995
14 2 3 C3 C3 C3 150.001
2 3 5 C3 C3 C3 120.001
2 3 43 C3 C3 HC 160.002
2 3 44 C3 C3 HC 79.995
3 2 7 C3 C3 C2 119.999
2 7 11 C3 C2 C2 120.001
2 7 17 C3 C2 C2 120.001
13 2 7 C3 C3 C2 150.001
2 7 11 C3 C2 C2 120.001
2 7 17 C3 C2 C2 120.001
14 2 7 C3 C3 C2 90.000
2 7 11 C3 C2 C2 120.001
2 7 17 C3 C2 C2 120.001
3 2 13 C3 C3 C3 90.000
2 13 62 C3 C3 HC 89.999
2 13 63 C3 C3 HC 179.974
2 13 64 C3 C3 HC 89.996
7 2 13 C2 C3 C3 150.001
2 13 62 C3 C3 HC 89.999
2 13 63 C3 C3 HC 179.974
2 13 64 C3 C3 HC 89.996
14 2 13 C3 C3 C3 60.001
2 13 62 C3 C3 HC 89.999
2 13 63 C3 C3 HC 179.974
2 13 64 C3 C3 HC 89.996
3 2 14 C3 C3 C3 150.001
2 14 59 C3 C3 HC 90.001
2 14 60 C3 C3 HC 179.974
2 14 61 C3 C3 HC 90.004
7 2 14 C2 C3 C3 90.000
2 14 59 C3 C3 HC 90.001
2 14 60 C3 C3 HC 179.974
2 14 61 C3 C3 HC 90.004
13 2 14 C3 C3 C3 60.001
2 14 59 C3 C3 HC 90.001
2 14 60 C3 C3 HC 179.974
2 14 61 C3 C3 HC 90.004
43 3 5 HC C3 C3 79.997
3 5 9 C3 C3 C3 120.001
3 5 47 C3 C3 HC 160.004
3 5 48 C3 C3 HC 79.997
44 3 5 HC C3 C3 160.004
3 5 9 C3 C3 C3 120.001
3 5 47 C3 C3 HC 160.004
3 5 48 C3 C3 HC 79.997
5 3 43 C3 C3 HC 79.997
44 3 43 HC C3 HC 80.007
5 3 44 C3 C3 HC 160.004
43 3 44 HC C3 HC 80.007
41 4 6 HC C3 C3 79.997
4 6 10 C3 C3 C3 120.001
4 6 45 C3 C3 HC 160.004
4 6 46 C3 C3 HC 79.997
42 4 6 HC C3 C3 160.004
4 6 10 C3 C3 C3 120.001
4 6 45 C3 C3 HC 160.004
4 6 46 C3 C3 HC 79.997
6 4 41 C3 C3 HC 79.997
42 4 41 HC C3 HC 80.007
6 4 42 C3 C3 HC 160.004
41 4 42 HC C3 HC 80.007
47 5 9 HC C3 C3 79.995
5 9 11 C3 C3 C2 119.999
5 9 49 C3 C3 HC 160.003
5 9 50 C3 C3 HC 80.006
48 5 9 HC C3 C3 160.002
5 9 11 C3 C3 C2 119.999
5 9 49 C3 C3 HC 160.003
5 9 50 C3 C3 HC 80.006
9 5 47 C3 C3 HC 79.995
48 5 47 HC C3 HC 80.007
9 5 48 C3 C3 HC 160.002
47 5 48 HC C3 HC 80.007
45 6 10 HC C3 C3 79.995
6 10 12 C3 C3 C2 120.001
6 10 51 C3 C3 HC 160.003
6 10 52 C3 C3 HC 80.006
46 6 10 HC C3 C3 160.002
6 10 12 C3 C3 C2 120.001
6 10 51 C3 C3 HC 160.003
6 10 52 C3 C3 HC 80.006
10 6 45 C3 C3 HC 79.995
46 6 45 HC C3 HC 80.007
10 6 46 C3 C3 HC 160.002
45 6 46 HC C3 HC 80.007
17 7 11 C2 C2 C2 119.998
7 11 19 C2 C2 C3 119.998
11 7 17 C2 C2 C2 119.998
7 17 21 C2 C2 C2 120.001
7 17 66 C2 C2 HC 119.998
18 8 12 C2 C2 C2 120.001
8 12 20 C2 C2 C3 120.001
12 8 18 C2 C2 C2 120.001
8 18 22 C2 C2 C2 119.999
8 18 65 C2 C2 HC 120.001
49 9 11 HC C3 C2 79.999
9 11 19 C3 C2 C3 120.001
50 9 11 HC C3 C2 159.996
9 11 19 C3 C2 C3 120.001
11 9 49 C2 C3 HC 79.999
50 9 49 HC C3 HC 79.997
11 9 50 C2 C3 HC 159.996
49 9 50 HC C3 HC 79.997
51 10 12 HC C3 C2 79.996
10 12 20 C3 C2 C3 120.001
52 10 12 HC C3 C2 159.993
10 12 20 C3 C2 C3 120.001
12 10 51 C2 C3 HC 79.996
52 10 51 HC C3 HC 79.997
12 10 52 C2 C3 HC 159.993
51 10 52 HC C3 HC 79.997
63 13 62 HC C3 HC 90.005
64 13 62 HC C3 HC 179.974
62 13 63 HC C3 HC 90.005
64 13 63 HC C3 HC 90.000
62 13 64 HC C3 HC 179.974
63 13 64 HC C3 HC 90.000
60 14 59 HC C3 HC 89.995
61 14 59 HC C3 HC 179.974
59 14 60 HC C3 HC 89.995
61 14 60 HC C3 HC 90.000
59 14 61 HC C3 HC 179.974
60 14 61 HC C3 HC 90.000
57 15 56 HC C3 HC 90.005
58 15 56 HC C3 HC 179.974
56 15 57 HC C3 HC 90.005
58 15 57 HC C3 HC 90.000
56 15 58 HC C3 HC 179.974
57 15 58 HC C3 HC 90.000
54 16 53 HC C3 HC 89.995
55 16 53 HC C3 HC 179.974
53 16 54 HC C3 HC 89.995
55 16 54 HC C3 HC 90.000
53 16 55 HC C3 HC 179.974
54 16 55 HC C3 HC 90.000
66 17 21 HC C2 C2 120.001
17 21 24 C2 C2 C2 119.999
17 21 74 C2 C2 HC 120.001
21 17 66 C2 C2 HC 120.001
65 18 22 HC C2 C2 120.001
18 22 23 C2 C2 C2 119.999
18 22 73 C2 C2 HC 120.001
22 18 65 C2 C2 HC 120.001
71 19 70 HC C3 HC 90.000
72 19 70 HC C3 HC 179.974
70 19 71 HC C3 HC 90.000
72 19 71 HC C3 HC 90.000
70 19 72 HC C3 HC 179.974
71 19 72 HC C3 HC 90.000
68 20 67 HC C3 HC 90.000
69 20 67 HC C3 HC 179.974
67 20 68 HC C3 HC 90.000
69 20 68 HC C3 HC 90.000
67 20 69 HC C3 HC 179.974
68 20 69 HC C3 HC 90.000
74 21 24 HC C2 C2 120.001
21 24 25 C2 C2 C3 120.001
21 24 27 C2 C2 C2 120.001
24 21 74 C2 C2 HC 120.001
73 22 23 HC C2 C2 120.001
22 23 26 C2 C2 C3 120.001
22 23 28 C2 C2 C2 120.001
23 22 73 C2 C2 HC 120.001
28 23 26 C2 C2 C3 119.998
23 26 76 C2 C3 HC 90.000
23 26 77 C2 C3 HC 179.974
23 26 78 C2 C3 HC 90.000
26 23 28 C3 C2 C2 119.998
23 28 29 C2 C2 C2 120.001
23 28 81 C2 C2 HC 119.998
27 24 25 C2 C2 C3 119.998
24 25 75 C2 C3 HC 90.000
24 25 79 C2 C3 HC 179.974
24 25 80 C2 C3 HC 90.000
25 24 27 C3 C2 C2 119.998
24 27 30 C2 C2 C2 120.001
24 27 82 C2 C2 HC 119.998
79 25 75 HC C3 HC 90.000
80 25 75 HC C3 HC 179.974
75 25 79 HC C3 HC 90.000
80 25 79 HC C3 HC 90.000
75 25 80 HC C3 HC 179.974
79 25 80 HC C3 HC 90.000
77 26 76 HC C3 HC 90.000
78 26 76 HC C3 HC 179.974
76 26 77 HC C3 HC 90.000
78 26 77 HC C3 HC 90.000
76 26 78 HC C3 HC 179.974
77 26 78 HC C3 HC 90.000
82 27 30 HC C2 C2 120.001
27 30 32 C2 C2 C2 119.999
27 30 84 C2 C2 HC 120.001
30 27 82 C2 C2 HC 120.001
81 28 29 HC C2 C2 120.001
28 29 31 C2 C2 C2 119.999
28 29 83 C2 C2 HC 120.001
29 28 81 C2 C2 HC 120.001
83 29 31 HC C2 C2 120.001
29 31 34 C2 C2 C2 119.999
29 31 85 C2 C2 HC 120.001
31 29 83 C2 C2 HC 120.001
84 30 32 HC C2 C2 120.001
30 32 33 C2 C2 C2 119.999
30 32 86 C2 C2 HC 120.001
32 30 84 C2 C2 HC 120.001
85 31 34 HC C2 C2 120.001
31 34 35 C2 C2 C3 120.001
31 34 37 C2 C2 C2 120.001
34 31 85 C2 C2 HC 120.001
86 32 33 HC C2 C2 120.001
32 33 36 C2 C2 C3 120.001
32 33 38 C2 C2 C2 120.001
33 32 86 C2 C2 HC 120.001
38 33 36 C2 C2 C3 119.998
33 36 89 C2 C3 HC 90.000
33 36 90 C2 C3 HC 179.974
33 36 92 C2 C3 HC 90.000
36 33 38 C3 C2 C2 119.998
33 38 39 C2 C2 C2 120.001
33 38 93 C2 C2 HC 119.998
37 34 35 C2 C2 C3 119.998
34 35 87 C2 C3 HC 90.000
34 35 88 C2 C3 HC 179.974
34 35 91 C2 C3 HC 90.000
35 34 37 C3 C2 C2 119.998
34 37 40 C2 C2 C2 120.001
34 37 94 C2 C2 HC 119.998
88 35 87 HC C3 HC 90.000
91 35 87 HC C3 HC 179.974
87 35 88 HC C3 HC 90.000
91 35 88 HC C3 HC 90.000
87 35 91 HC C3 HC 179.974
88 35 91 HC C3 HC 90.000
90 36 89 HC C3 HC 90.000
92 36 89 HC C3 HC 179.974
89 36 90 HC C3 HC 90.000
92 36 90 HC C3 HC 90.000
89 36 92 HC C3 HC 179.974
90 36 92 HC C3 HC 90.000
94 37 40 HC C2 C2 120.001
37 40 96 C2 C2 HC 120.001
40 37 94 C2 C2 HC 120.001
93 38 39 HC C2 C2 120.001
38 39 40 C2 C2 C2 119.999
38 39 95 C2 C2 HC 120.001
39 38 93 C2 C2 HC 120.001
95 39 40 HC C2 C2 120.001
39 40 96 C2 C2 HC 120.001
40 39 95 C2 C2 HC 120.001
TORSION ANGLES
8 1 4 6 0.026
8 1 4 41 179.974
8 1 4 42 179.974
15 1 4 6 179.974
15 1 4 41 0.026
15 1 4 42 0.026
16 1 4 6 179.974
16 1 4 41 0.026
16 1 4 42 0.026
4 1 8 12 0.026
4 1 8 18 179.974
15 1 8 12 179.974
15 1 8 18 0.026
16 1 8 12 179.974
16 1 8 18 0.026
4 1 15 56 0.026
4 1 15 57 179.974
4 1 15 58 179.974
8 1 15 56 179.974
8 1 15 57 0.026
8 1 15 58 0.026
16 1 15 56 179.974
16 1 15 57 0.026
16 1 15 58 0.026
4 1 16 53 0.026
4 1 16 54 0.026
4 1 16 55 179.974
8 1 16 53 179.974
8 1 16 54 179.974
8 1 16 55 0.026
15 1 16 53 0.026
15 1 16 54 0.026
15 1 16 55 179.974
7 2 3 5 0.026
7 2 3 43 179.974
7 2 3 44 179.974
13 2 3 5 179.974
13 2 3 43 0.026
13 2 3 44 0.026
14 2 3 5 179.974
14 2 3 43 0.026
14 2 3 44 0.026
3 2 7 11 0.026
3 2 7 17 179.974
13 2 7 11 179.974
13 2 7 17 0.026
14 2 7 11 179.974
14 2 7 17 0.026
3 2 13 62 0.026
3 2 13 63 179.974
3 2 13 64 179.974
7 2 13 62 179.974
7 2 13 63 0.026
7 2 13 64 0.026
14 2 13 62 179.974
14 2 13 63 0.026
14 2 13 64 0.026
3 2 14 59 0.026
3 2 14 60 0.026
3 2 14 61 179.974
7 2 14 59 179.974
7 2 14 60 179.974
7 2 14 61 0.026
13 2 14 59 0.026
13 2 14 60 0.026
13 2 14 61 179.974
2 3 5 9 0.026
2 3 5 47 179.974
2 3 5 48 179.974
43 3 5 9 179.974
43 3 5 47 0.026
43 3 5 48 0.026
44 3 5 9 179.974
44 3 5 47 0.026
44 3 5 48 0.026
1 4 6 10 0.026
1 4 6 45 179.974
1 4 6 46 179.974
41 4 6 10 179.974
41 4 6 45 0.026
41 4 6 46 0.026
42 4 6 10 179.974
42 4 6 45 0.026
42 4 6 46 0.026
3 5 9 11 0.026
3 5 9 49 179.974
3 5 9 50 179.974
47 5 9 11 179.974
47 5 9 49 0.026
47 5 9 50 0.026
48 5 9 11 179.974
48 5 9 49 0.026
48 5 9 50 0.026
4 6 10 12 0.026
4 6 10 51 179.974
4 6 10 52 179.974
45 6 10 12 179.974
45 6 10 51 0.026
45 6 10 52 0.026
46 6 10 12 179.974
46 6 10 51 0.026
46 6 10 52 0.026
2 7 11 9 0.026
2 7 11 19 179.974
17 7 11 9 179.974
17 7 11 19 0.026
2 7 17 21 179.974
2 7 17 66 0.026
11 7 17 21 0.026
11 7 17 66 179.974
1 8 12 10 0.026
1 8 12 20 179.974
18 8 12 10 179.974
18 8 12 20 0.026
1 8 18 22 179.974
1 8 18 65 0.026
12 8 18 22 0.026
12 8 18 65 179.974
5 9 11 7 0.026
5 9 11 19 179.974
49 9 11 7 179.974
49 9 11 19 0.026
50 9 11 7 179.974
50 9 11 19 0.026
6 10 12 8 0.026
6 10 12 20 179.974
51 10 12 8 179.974
51 10 12 20 0.026
52 10 12 8 179.974
52 10 12 20 0.026
7 11 19 70 0.026
7 11 19 71 179.974
7 11 19 72 179.974
9 11 19 70 179.974
9 11 19 71 0.026
9 11 19 72 0.026
8 12 20 67 0.026
8 12 20 68 179.974
8 12 20 69 179.974
10 12 20 67 179.974
10 12 20 68 0.026
10 12 20 69 0.026
7 17 21 24 179.974
7 17 21 74 0.026
66 17 21 24 0.026
66 17 21 74 179.974
8 18 22 23 179.974
8 18 22 73 0.026
65 18 22 23 0.026
65 18 22 73 179.974
17 21 24 25 0.026
17 21 24 27 179.974
74 21 24 25 179.974
74 21 24 27 0.026
18 22 23 26 0.026
18 22 23 28 179.974
73 22 23 26 179.974
73 22 23 28 0.026
22 23 26 76 0.026
22 23 26 77 180.000
22 23 26 78 179.974
28 23 26 76 179.974
28 23 26 77 180.000
28 23 26 78 0.026
22 23 28 29 179.974
22 23 28 81 0.026
26 23 28 29 0.026
26 23 28 81 179.974
21 24 25 75 0.026
21 24 25 79 180.000
21 24 25 80 179.974
27 24 25 75 179.974
27 24 25 79 180.000
27 24 25 80 0.026
21 24 27 30 179.974
21 24 27 82 0.026
25 24 27 30 0.026
25 24 27 82 179.974
24 27 30 32 179.974
24 27 30 84 0.026
82 27 30 32 0.026
82 27 30 84 179.974
23 28 29 31 179.974
23 28 29 83 0.026
81 28 29 31 0.026
81 28 29 83 179.974
28 29 31 34 179.974
28 29 31 85 0.026
83 29 31 34 0.026
83 29 31 85 179.974
27 30 32 33 179.974
27 30 32 86 0.026
84 30 32 33 0.026
84 30 32 86 179.974
29 31 34 35 0.026
29 31 34 37 179.974
85 31 34 35 179.974
85 31 34 37 0.026
30 32 33 36 0.026
30 32 33 38 179.974
86 32 33 36 179.974
86 32 33 38 0.026
32 33 36 89 0.026
32 33 36 90 180.000
32 33 36 92 179.974
38 33 36 89 179.974
38 33 36 90 180.000
38 33 36 92 0.026
32 33 38 39 179.974
32 33 38 93 0.026
36 33 38 39 0.026
36 33 38 93 179.974
31 34 35 87 0.026
31 34 35 88 180.000
31 34 35 91 179.974
37 34 35 87 179.974
37 34 35 88 180.000
37 34 35 91 0.026
31 34 37 40 179.974
31 34 37 94 0.026
35 34 37 40 0.026
35 34 37 94 179.974
34 37 40 39 179.974
34 37 40 96 0.026
94 37 40 39 0.026
94 37 40 96 179.974
33 38 39 40 179.974
33 38 39 95 0.026
93 38 39 40 0.026
93 38 39 95 179.974
38 39 40 37 179.974
38 39 40 96 0.026
95 39 40 37 0.026
95 39 40 96 179.974
|