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FMOC-S-trityl-L-cysteine |
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ID: API-29019 CAS:103213-32-7 Supplier:APIchem SMILES:S(C(c1ccccc1)(c1ccccc1)c1ccccc1)C[C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O ChemMol.com FORMULA: C37H31NO4S
MASS: 585.7113
EXACT MASS: 585.1973795
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 O 5 N 6
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S 1 0.0000
O 2 4.3590 0.0000
O 3 3.6055 1.7321 0.0000
O 4 1.7320 4.0001 2.6457 0.0000
O 5 2.9999 2.6458 1.0000 1.7320 0.0000
N 6 2.6457 1.7321 1.7320 2.6457 2.0000 0.0000
C 7 6.0827 1.7320 3.0000 5.5678 4.0000 3.4641
C 8 6.3452 2.0885 3.6779 6.0881 4.6586 3.7046
C 9 6.9764 2.6766 3.6779 6.3141 4.6586 4.3965
C 10 7.3449 3.0608 4.5664 7.0484 5.5614 4.7031
C 11 7.6905 3.3317 4.5664 7.1702 5.5614 5.0580
C 12 5.1961 0.9999 2.0000 4.5826 3.0000 2.6457
C 13 1.0001 5.1963 4.5826 2.6458 4.0000 3.4641
C 14 7.3380 3.2683 3.8195 6.4441 4.7223 4.8897
C 15 5.9065 2.0884 3.8195 5.9335 4.7223 3.3569
C 16 7.9502 3.8368 5.4539 7.8301 6.4337 5.3516
C 17 8.6902 4.3389 5.4539 8.0880 6.4337 6.0704
C 18 2.0000 6.0828 5.5677 3.6055 5.0000 4.3589
C 19 1.4142 5.7617 4.8715 2.5036 4.1231 4.0576
C 20 1.4143 4.7754 4.5020 3.1197 4.1231 3.0880
C 21 6.6247 3.1059 4.8371 6.8294 5.7136 4.2003
C 22 8.3756 4.2897 4.8371 7.4429 5.7137 5.9289
C 23 7.6250 3.8550 5.5701 7.7318 6.5004 5.1368
C 24 9.0034 4.7435 5.5701 8.2110 6.5005 6.4549
C 25 1.0001 3.4641 2.9999 2.0000 2.6457 1.7320
C 26 1.7320 2.6458 2.0000 1.7320 1.7320 1.0000
C 27 3.4641 1.0001 1.0000 3.0000 1.7320 1.0000
C 28 2.6458 6.9283 6.2450 4.0000 5.5677 5.1962
C 29 1.5059 5.4773 4.3363 1.7526 3.4744 3.8730
C 30 2.3943 5.4773 5.4033 4.1144 5.0920 3.8730
C 31 2.6458 6.2451 6.0000 4.3589 5.5677 4.5826
C 32 2.3941 6.7520 5.8645 3.4252 5.0919 5.0390
C 33 1.5061 3.7963 3.6888 2.8754 3.4744 2.1466
C 34 2.0000 3.0000 1.7320 1.0001 0.9999 1.7320
C 35 3.1197 5.3670 5.6093 4.7603 5.4707 3.9416
C 36 3.6056 7.8103 7.2111 5.0000 6.5574 6.0828
C 37 2.5035 6.2607 4.9533 2.3107 4.0089 4.7396
C 38 2.5036 3.6354 3.9844 3.7417 4.0090 2.2680
C 39 3.6055 7.2111 6.9999 5.2915 6.5574 5.5677
C 40 3.1196 7.4017 6.3343 3.7416 5.4706 5.7320
C 41 4.0000 7.9373 7.5498 5.5677 6.9999 6.2450
C 42 3.1622 7.1825 5.9326 3.2869 4.9999 5.6028
C 43 3.1623 4.5180 4.9803 4.6040 5.0000 3.2570
H 44 5.6052 1.2582 2.7742 5.2280 3.7594 2.9635
H 45 4.8211 1.0813 1.4332 4.0630 2.4267 2.4059
H 46 5.6148 1.5967 2.1944 4.8385 3.1671 3.1512
H 47 6.9953 3.1407 3.4169 5.9979 4.2665 4.6514
H 48 5.2966 1.7040 3.4169 5.3865 4.2665 2.7777
H 49 9.1430 4.7842 5.9928 8.6126 6.9811 6.5062
H 50 8.5640 4.4125 5.9928 8.4119 6.9811 5.9578
H 51 6.5150 3.3697 5.0756 6.8775 5.8947 4.2317
H 52 8.6607 4.7127 5.0757 7.6259 5.8948 6.2941
H 53 8.0773 4.4379 6.1614 8.2652 7.0794 5.6473
H 54 9.6154 5.3634 6.1614 8.7969 7.0794 7.0735
H 55 1.5968 3.1022 2.9560 2.5069 2.8113 1.4155
H 56 1.0813 3.8917 3.5888 2.5068 3.2656 2.1828
H 57 1.8397 2.6010 2.3716 2.2901 2.2901 0.8743
H 58 2.8292 1.8398 2.2901 3.1408 2.6200 0.6201
H 59 2.6009 6.9560 6.1257 3.7289 5.3763 5.2330
H 60 1.2563 4.8930 3.7173 1.1438 2.8566 3.3299
H 61 2.6816 6.0687 5.9118 4.4114 5.5325 4.4362
H 62 2.6009 5.8142 5.7152 4.3318 5.3762 4.2029
H 63 2.6815 7.0139 6.2507 3.9164 5.5324 5.2843
H 64 1.2564 3.4022 3.1139 2.3304 2.8567 1.6865
H 65 4.0601 8.3334 7.6540 5.3371 6.9530 6.6018
H 66 2.8387 6.2321 4.8067 2.2321 3.8263 4.8146
H 67 3.6974 5.9068 6.2148 5.3616 6.0900 4.5330
H 68 4.0602 7.4071 7.3297 5.7745 6.9530 5.8193
H 69 3.6973 8.0059 6.9540 4.3603 6.0900 6.3258
H 70 2.8389 3.1043 3.6566 3.8363 3.8263 1.9268
H 71 3.7557 4.6146 5.2758 5.1357 5.3949 3.5447
H 72 4.6201 8.5256 8.1660 6.1810 7.6200 6.8429
H 73 3.7556 7.6757 6.3541 3.7195 5.3948 6.1355
H 74 2.2901 4.3434 2.8292 0.6201 1.8397 3.1408
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0001 1.6181 0.0000
C 10 1.6181 1.0000 1.6181 0.0000
C 11 1.6181 1.6180 1.0001 1.0000 0.0000
C 12 1.0000 1.7820 1.7821 2.5877 2.5877 0.0000
C 13 6.9282 7.1027 7.8523 8.1007 8.5176 6.0828
C 14 1.8588 2.6437 1.0416 2.6084 1.7761 2.2730
C 15 1.8587 1.0416 2.6437 1.7760 2.6083 2.2729
C 16 2.6083 1.7760 2.6437 1.0416 1.8587 3.5285
C 17 2.6083 2.6437 1.7760 1.8588 1.0416 3.5285
C 18 7.8102 7.9142 8.7549 8.9047 9.3784 7.0000
C 19 7.4785 7.7591 8.3544 8.7587 9.0908 6.5724
C 20 6.4862 6.5340 7.4513 7.5184 8.0284 5.7274
C 21 2.7661 1.8001 3.3793 2.0693 3.0556 3.3015
C 22 2.7662 3.3793 1.8001 3.0557 2.0694 3.3016
C 23 3.0556 2.0693 3.3792 1.8000 2.7660 3.8166
C 24 3.0557 3.3792 2.0693 2.7661 1.8001 3.8167
C 25 5.1960 5.3931 6.1232 6.3929 6.7871 4.3588
C 26 4.3589 4.6797 5.2445 5.6743 5.9717 3.4641
C 27 2.6457 3.0883 3.5129 4.0554 4.2636 1.7320
C 28 8.6602 8.8210 9.5825 9.8169 10.2485 7.8102
C 29 7.1414 7.5428 7.9530 8.5315 8.7587 6.1861
C 30 7.1414 7.0713 8.1282 8.0284 8.6245 6.4600
C 31 7.9372 7.9149 8.9141 8.8819 9.4488 7.2111
C 32 8.4725 8.7332 9.3530 9.7332 10.0828 7.5710
C 33 5.4968 5.5342 6.4682 6.5196 7.0309 4.7623
C 34 4.5825 5.0880 5.3564 6.0499 6.1914 3.6054
C 35 6.9334 6.7266 7.9329 7.6395 8.3240 6.3668
C 36 9.5394 9.6435 10.4792 10.6322 11.1102 8.7178
C 37 7.8694 8.3456 8.6248 9.3209 9.4767 6.8894
C 38 5.2237 5.0865 6.2210 6.0342 6.6588 4.6350
C 39 8.8881 8.8222 9.8717 9.7755 10.3771 8.1853
C 40 9.0946 9.4352 9.9306 10.4321 10.7125 8.1557
C 41 9.6436 9.6440 10.6125 10.6131 11.1697 8.8881
C 42 8.8195 9.2581 9.5953 10.2421 10.4321 7.8478
C 43 6.0179 5.7604 7.0177 6.6588 7.3667 5.5147
H 44 0.6199 0.9063 1.6153 1.8211 2.1026 0.9064
H 45 1.5967 2.3986 2.2510 3.2017 3.1347 0.6200
H 46 1.0812 2.0508 1.4934 2.6729 2.4337 0.6200
H 47 2.0230 2.9362 1.4558 3.0736 2.3299 2.1495
H 48 2.0229 1.4558 2.9362 2.3299 3.0735 2.1494
H 49 3.0736 2.9362 2.3300 2.0230 1.4558 4.0335
H 50 3.0736 2.3300 2.9362 1.4558 2.0230 4.0335
H 51 3.2869 2.3594 3.9632 2.6893 3.6741 3.7134
H 52 3.2870 3.9632 2.3594 3.6742 2.6894 3.7135
H 53 3.6741 2.6893 3.9631 2.3593 3.2868 4.4332
H 54 3.6742 3.9631 2.6893 3.2869 2.3594 4.4333
H 55 4.8210 4.9295 5.7788 5.9251 6.3818 4.0506
H 56 5.6147 5.7228 6.5677 6.7168 7.1787 4.8280
H 57 4.3318 4.5201 5.2701 5.5200 5.9168 3.5192
H 58 3.5192 3.5883 4.4965 4.5840 5.0548 2.8292
H 59 8.6824 8.9123 9.5762 9.9120 10.2875 7.7952
H 60 6.5416 6.9682 7.3423 7.9521 8.1575 5.5798
H 61 7.7444 7.6882 8.7279 8.6472 9.2370 7.0451
H 62 7.4796 7.4068 8.4662 8.3621 8.9620 6.7959
H 63 8.7444 8.9412 9.6521 9.9396 10.3423 7.8740
H 64 5.1287 5.2649 6.0765 6.2621 6.7009 4.3322
H 65 10.0650 10.1995 10.9930 11.1918 11.6468 9.2230
H 66 7.7779 8.3199 8.4825 9.2773 9.3678 6.7847
H 67 7.4318 7.1697 8.4317 8.0561 8.7789 6.9062
H 68 9.0479 8.9142 10.0409 9.8456 10.4944 8.3955
H 69 9.7040 10.0304 10.5454 11.0285 11.3215 8.7691
H 70 4.6433 4.4739 5.6428 5.4168 6.0539 4.1025
H 71 6.0020 5.6443 6.9947 6.4950 7.2618 5.5941
H 72 10.2247 10.2004 11.1984 11.1625 11.7388 9.4828
H 73 9.2835 9.7595 10.0300 10.7361 10.8891 8.3015
H 74 5.8193 6.4158 6.4982 7.3509 7.3955 4.8212
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 8.2682 0.0000
C 15 6.5637 3.6489 0.0000
C 16 8.6300 3.5958 2.0693 0.0000
C 17 9.5340 2.0693 3.5958 2.3699 0.0000
C 18 1.0000 9.2129 7.2992 9.3674 10.4054 0.0000
C 19 1.0000 8.6650 7.3110 9.3603 10.0828 1.4142
C 20 1.0001 7.9776 5.8918 7.9585 9.0624 1.4143
C 21 7.1856 4.4192 1.0416 1.8001 3.9012 7.8345
C 22 9.3088 1.0416 4.4192 3.9012 1.8001 10.2545
C 23 8.2119 4.3972 1.8001 1.0416 3.3968 8.8730
C 24 9.8993 1.8001 4.3972 3.3968 1.0416 10.8134
C 25 1.7322 6.5677 4.9167 6.9683 7.8020 2.6459
C 26 2.6458 5.6232 4.3566 6.3472 6.9640 3.6056
C 27 4.3589 3.9234 3.0121 4.8341 5.2415 5.2915
C 28 1.7320 9.9795 8.2455 10.3148 11.2659 1.0000
C 29 1.7320 8.1551 7.2230 9.2226 9.7142 2.3941
C 30 1.7321 8.7304 6.3239 8.3604 9.6657 1.5060
C 31 1.7320 9.4701 7.1946 9.2397 10.4881 1.0000
C 32 1.7320 9.6633 8.2521 10.3107 11.0783 1.5059
C 33 1.7321 7.0247 4.9056 6.9744 8.0661 2.3942
C 34 3.0001 5.5511 4.9492 6.8309 7.1251 4.0000
C 35 2.6458 8.6314 5.8842 7.8587 9.3626 2.5036
C 36 2.6457 10.9135 9.0102 11.0755 12.1365 1.7320
C 37 2.6457 8.7306 8.0956 10.0595 10.3987 3.1196
C 38 2.6458 6.9012 4.3240 6.3644 7.7003 3.1196
C 39 2.6457 10.4498 8.0596 10.0818 11.4182 1.7320
C 40 2.6457 10.1537 9.0258 11.0656 11.6832 2.5035
C 41 2.9999 11.1314 8.9257 10.9677 12.2075 2.0000
C 42 2.9999 9.7222 8.9547 10.9494 11.3665 3.1622
C 43 3.0000 7.7591 4.8966 6.8603 8.4020 3.1623
H 44 6.4172 2.4608 1.4226 2.6807 3.1312 7.2761
H 45 5.7470 2.5212 2.8114 4.1485 4.0255 6.6942
H 46 6.5339 1.7409 2.7361 3.6832 3.2668 7.4737
H 47 7.9485 0.6200 3.8790 4.0933 2.6892 8.9119
H 48 5.9446 3.8790 0.6200 2.6892 4.0933 6.6800
H 49 9.9607 2.6893 3.7989 2.2495 0.6200 10.8090
H 50 9.2490 3.7989 2.6893 0.6200 2.2495 9.9873
H 51 7.0008 4.9986 1.4558 2.3594 4.5187 7.5880
H 52 9.6140 1.4558 4.9986 4.5187 2.3594 10.5759
H 53 8.6189 4.9675 2.3594 1.4559 3.8120 9.2373
H 54 10.5152 2.3594 4.9675 3.8120 1.4559 11.4316
H 55 2.1830 6.3037 4.3851 6.4490 7.4101 2.9968
H 56 1.4156 7.0686 5.1526 7.2206 8.2064 2.1998
H 57 2.6008 5.7553 4.0700 6.1105 6.9349 3.4849
H 58 3.5191 5.1022 3.0779 5.1295 6.0882 4.3318
H 59 1.8397 9.9114 8.3996 10.4639 11.2904 1.4158
H 60 1.8397 7.5356 6.6868 8.6653 9.1065 2.6815
H 61 1.8397 9.3118 6.9440 8.9796 10.2777 1.2564
H 62 1.8396 9.0656 6.6532 8.6853 10.0032 1.4158
H 63 1.8396 10.0160 8.3974 10.4652 11.3525 1.2563
H 64 1.8397 6.5706 4.7346 6.7971 7.7254 2.6815
H 65 3.1407 11.3952 9.5880 11.6556 12.6681 2.2901
H 66 3.1407 8.5165 8.1468 10.0614 10.2583 3.6973
H 67 3.1408 9.1609 6.2866 8.2128 9.8126 2.8388
H 68 3.1408 10.6678 8.1020 10.0893 11.5358 2.2901
H 69 3.1408 10.7734 9.6007 11.6475 12.2957 2.8387
H 70 3.1409 6.3551 3.7040 5.7461 7.0949 3.6974
H 71 3.6201 7.7950 4.7193 6.6062 8.2850 3.7557
H 72 3.6200 11.7318 9.4591 11.4893 12.7782 2.6200
H 73 3.6200 10.1080 9.4921 11.4682 11.8051 3.7556
H 74 3.1409 6.5309 6.3444 8.1785 8.2733 4.0602
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 2.0000 0.0000
C 21 8.0022 6.4210 0.0000
C 22 9.6954 9.0169 5.0547 0.0000
C 23 9.0129 7.4591 1.0416 4.8354 0.0000
C 24 10.3625 9.5189 4.8354 1.0416 4.4109 0.0000
C 25 2.3943 1.5060 5.6246 7.6093 6.6264 8.1749
C 26 3.1196 2.5036 5.1856 6.6634 6.1332 7.2730
C 27 4.8440 4.0664 3.9869 4.9649 4.8053 5.5436
C 28 1.5060 2.3942 8.8107 11.0183 9.8469 11.6258
C 29 1.0000 2.6458 8.0101 9.1662 8.9841 9.9016
C 30 2.6458 1.0000 6.7159 9.7615 7.7560 10.1955
C 31 2.3941 1.5060 7.6078 10.5075 8.6485 10.9834
C 32 1.0000 2.6458 8.9057 10.6926 9.9270 11.3625
C 33 2.6458 1.0000 5.4730 8.0606 6.5057 8.5372
C 34 3.1623 3.1623 5.8644 6.5686 6.7490 7.2931
C 35 3.6056 1.7320 6.1401 9.6405 7.1665 9.9781
C 36 2.5036 3.1197 9.5066 11.9543 10.5478 12.5337
C 37 1.7320 3.6056 8.9199 9.7142 9.8748 10.5084
C 38 3.6055 1.7320 4.7488 7.9137 5.7903 8.2764
C 39 3.1195 2.5036 8.4039 11.4852 9.4388 11.9403
C 40 1.7320 3.6055 9.7321 11.1660 10.7397 11.8950
C 41 3.1622 3.1623 9.3206 12.1720 10.3596 12.6807
C 42 2.0000 4.0000 9.7386 10.7097 10.7156 11.4957
C 43 4.0000 2.0000 5.1405 8.7527 6.1681 9.0464
H 44 7.0124 5.9318 2.4241 3.3854 2.9111 3.6535
H 45 6.1646 5.4820 3.8512 3.5620 4.4177 4.2006
H 46 6.9616 6.2385 3.7300 2.7822 4.1198 3.4040
H 47 8.2878 7.7245 4.7361 1.4558 4.8260 2.3593
H 48 6.6982 5.2735 1.4558 4.7361 2.3593 4.8260
H 49 10.5450 9.4462 3.9421 2.3593 3.2898 1.4558
H 50 9.9750 8.5783 2.3593 3.9421 1.4558 3.2898
H 51 7.8608 6.1830 0.6201 5.6622 1.4559 5.4554
H 52 9.9470 9.3762 5.6622 0.6201 5.4554 1.4559
H 53 9.4496 7.8277 1.4559 5.3471 0.6201 4.8461
H 54 10.9701 10.1388 5.3471 1.4559 4.8461 0.6201
H 55 2.9527 1.6769 5.0495 7.3421 6.0624 7.8450
H 56 2.2716 0.9207 5.7722 8.1090 6.7969 8.6316
H 57 3.2512 2.2267 4.8212 6.7958 5.8052 7.3293
H 58 4.2335 2.9742 3.8230 6.1282 4.8053 6.5657
H 59 1.2564 2.6816 9.0235 10.9440 10.0511 11.5969
H 60 1.4158 2.6008 7.5043 8.5461 8.4619 9.2842
H 61 2.6008 1.4158 7.3294 10.3459 8.3687 10.7964
H 62 2.6814 1.2563 7.0305 10.0974 8.0696 10.5336
H 63 1.4158 2.6009 8.9921 11.0520 10.0245 11.6842
H 64 2.6009 1.4158 5.4015 7.6111 6.4147 8.1387
H 65 2.8387 3.6974 10.1032 12.4340 11.1437 13.0392
H 66 2.2901 4.0601 9.0148 9.4763 9.9406 10.3083
H 67 4.0601 2.2901 6.4596 10.1604 7.4689 10.4622
H 68 3.6973 2.8388 8.3713 11.6958 9.3955 12.1034
H 69 2.2901 4.0602 10.2864 11.7860 11.3005 12.5134
H 70 4.0602 2.2901 4.1453 7.3569 5.1862 7.6898
H 71 4.6201 2.6200 4.8434 8.7623 5.8494 8.9857
H 72 3.7556 3.7556 9.8184 12.7716 10.8540 13.2674
H 73 2.6200 4.6201 10.2964 11.0787 11.2634 11.8936
H 74 2.8388 3.6974 7.2744 7.4996 8.1440 8.3203
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 0.9999 0.0000
C 27 2.6456 1.7320 0.0000
C 28 3.4642 4.3589 6.0828 0.0000
C 29 2.4495 2.8754 4.5020 2.4495 0.0000
C 30 2.4496 3.4252 4.8715 2.4496 3.4641 0.0000
C 31 3.0001 4.0000 5.5677 1.7320 3.3460 0.8966
C 32 3.3461 4.1144 5.8416 0.8965 1.7320 3.0000
C 33 0.8966 1.7527 3.1425 3.3461 3.0000 1.7320
C 34 1.7320 0.9999 1.9999 4.5826 2.6085 4.1469
C 35 2.8755 3.7417 4.9263 3.4253 4.3589 1.0000
C 36 4.3590 5.2915 7.0000 1.0000 3.4252 2.8755
C 37 3.4252 3.7416 5.2661 2.8754 1.0000 4.3589
C 38 1.7527 2.3108 3.2267 4.1144 4.0000 2.0000
C 39 4.0000 5.0000 6.5574 2.0000 4.1143 1.7527
C 40 4.1144 4.7602 6.4488 1.7526 2.0000 4.0000
C 41 4.5826 5.5677 7.2111 1.7320 4.1468 2.6085
C 42 4.1468 4.6039 6.1961 2.6084 1.7320 4.5826
C 43 2.6085 3.2870 4.1962 4.1469 4.5826 1.7320
H 44 4.6883 3.9012 2.2407 8.1473 6.7342 6.5582
H 45 4.0506 3.1022 1.4156 7.4597 5.7140 6.2773
H 46 4.8280 3.8917 2.1829 8.2506 6.5049 7.0049
H 47 6.2774 5.3069 3.6594 9.6410 7.7293 8.5214
H 48 4.3042 3.7740 2.5360 7.6256 6.6300 5.7201
H 49 8.2323 7.4265 5.7194 11.6900 10.2126 10.0066
H 50 7.5841 6.9511 5.4123 10.9347 9.8258 8.9745
H 51 5.5189 5.1859 4.1643 8.5769 7.9455 6.3946
H 52 7.9386 6.9715 5.3100 11.3064 9.3674 10.1542
H 53 7.0772 6.6368 5.3712 10.2216 9.4659 8.0601
H 54 8.7920 7.8860 6.1580 12.2408 10.4965 10.8148
H 55 0.6200 1.0813 2.4059 3.8918 3.0677 2.4738
H 56 0.6200 1.5967 3.1512 3.1022 2.5786 1.8327
H 57 0.8742 0.6201 1.8397 4.3318 3.1906 3.0575
H 58 1.8396 1.4158 1.4158 5.2330 4.1871 3.6382
H 59 3.5193 4.3318 6.0634 0.6200 2.0583 2.9210
H 60 2.0583 2.3303 3.9093 2.9210 0.6201 3.5191
H 61 2.9211 3.9164 5.4301 2.0583 3.5191 0.6201
H 62 2.7431 3.7289 5.2004 2.2901 3.5572 0.3382
H 63 3.5574 4.4114 6.1425 0.3381 2.2901 2.7431
H 64 0.3382 1.1439 2.6530 3.5573 2.7431 2.2901
H 65 4.8709 5.7745 7.4969 1.4158 3.6773 3.4938
H 66 3.6773 3.8362 5.2320 3.4937 1.4158 4.8708
H 67 3.4938 4.3603 5.5094 3.6774 4.8708 1.4158
H 68 4.3434 5.3371 6.8180 2.6200 4.6840 1.9464
H 69 4.6842 5.3616 7.0585 1.9464 2.6200 4.3434
H 70 1.9464 2.2322 2.8119 4.6841 4.3434 2.6200
H 71 3.1360 3.7195 4.4232 4.7303 5.1928 2.2901
H 72 5.1928 6.1810 7.8144 2.2901 4.7302 3.1360
H 73 4.7302 5.1356 6.6816 3.1360 2.2901 5.1928
H 74 2.6201 2.2901 3.3533 4.3434 1.9465 4.6842
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 2.4494 0.0000
C 33 2.4495 3.4641 0.0000
C 34 4.5826 4.1469 2.6084 0.0000
C 35 1.7527 4.0000 2.0000 4.6039 0.0000
C 36 2.0000 1.7526 4.1144 5.5678 3.7417 0.0000
C 37 4.1143 2.0000 4.0000 3.2870 5.2915 3.7416
C 38 2.8754 4.3589 1.0000 3.2869 1.7320 4.7603
C 39 1.0000 2.8753 3.4252 5.5678 2.3108 1.7320
C 40 3.4251 1.0000 4.3589 4.6040 5.0000 2.3107
C 41 1.7320 2.6083 4.1468 6.0000 3.2870 1.0000
C 42 4.1467 1.7320 4.5826 4.2427 5.5677 3.2869
C 43 2.6084 4.5826 1.7320 4.2426 1.0000 4.6039
H 44 7.3666 7.9993 4.9366 4.2301 6.3259 9.0078
H 45 6.9830 7.1645 4.5525 3.1101 6.2793 8.3924
H 46 7.7335 7.9614 5.2913 3.8981 6.9496 9.1781
H 47 9.2270 9.2814 6.7979 5.1426 8.4915 10.5921
H 48 6.5862 7.6357 4.2862 4.4143 5.3096 8.3925
H 49 10.8458 11.5361 8.4466 7.6390 9.6513 12.5410
H 50 9.8553 10.9276 7.5944 7.4119 8.4608 11.6949
H 51 7.2909 8.7313 5.2713 5.9424 5.7541 9.2265
H 52 10.8758 10.9386 8.4383 6.7946 10.0794 12.2578
H 53 8.9562 10.3439 6.8972 7.2910 7.4131 10.8868
H 54 11.6034 11.9700 9.1573 7.8885 10.5918 13.1510
H 55 3.1671 3.8704 0.7420 2.0295 2.6771 4.7288
H 56 2.4267 3.1348 0.4251 2.3451 2.2809 3.9317
H 57 3.7288 4.2150 1.3275 1.6200 3.2469 5.2100
H 58 4.4186 5.1817 1.9794 2.2900 3.5635 6.0633
H 59 2.2900 0.3382 3.5574 4.4187 3.9164 1.4157
H 60 3.5572 2.2901 2.7430 1.9917 4.3318 3.9164
H 61 0.3382 2.7430 2.2901 4.5610 1.4158 2.3304
H 62 0.6200 2.9209 2.0583 4.4186 1.1439 2.6200
H 63 2.0582 0.6200 3.5191 4.5610 3.7289 1.1438
H 64 2.9210 3.5191 0.6200 1.9917 2.6200 4.4114
H 65 2.6200 1.9464 4.6841 5.9770 4.3603 0.6200
H 66 4.6840 2.6200 4.3433 3.2322 5.7745 4.3602
H 67 1.9465 4.3433 2.6200 5.2233 0.6200 3.8363
H 68 1.4158 3.4937 3.6773 5.9770 2.2322 2.2901
H 69 3.6773 1.4158 4.8708 5.2233 5.3371 2.2321
H 70 3.4938 4.8708 1.4158 3.2321 2.2901 5.3616
H 71 3.1361 5.1928 2.2901 4.7015 1.4158 5.1357
H 72 2.2901 3.1360 4.7302 6.6201 3.7195 1.4158
H 73 4.7301 2.2901 5.1928 4.7016 6.1810 3.7194
H 74 4.8708 3.6774 3.4938 1.4159 5.3617 5.3371
C 37 C 38 C 39 C 40 C 41 C 42
------------------------------------------------------------------
C 37 0.0000
C 38 5.0000 0.0000
C 39 4.7602 3.7416 0.0000
C 40 1.7320 5.2915 3.7416 0.0000
C 41 4.6038 4.6039 1.0000 3.2868 0.0000
C 42 1.0000 5.5677 4.6038 1.0000 4.2425 0.0000
C 43 5.5677 1.0000 3.2869 5.5677 4.2426 6.0000
H 44 7.5062 4.6236 8.3083 8.6592 9.0810 8.4356
H 45 6.3738 4.5553 7.9716 7.7009 8.6245 7.3452
H 46 7.1474 5.2179 8.7161 8.4945 9.3908 8.1245
H 47 8.2614 6.7603 10.2167 9.7290 10.8586 9.2578
H 48 7.5156 3.7207 7.4607 8.4162 8.3180 8.3619
H 49 10.9215 8.0226 11.7580 12.1682 12.5727 11.8812
H 50 10.6537 6.9799 10.6925 11.6777 11.5823 11.5504
H 51 8.8832 4.4727 8.0451 9.5925 8.9838 9.6620
H 52 9.8622 8.3480 11.8618 11.3652 12.5175 10.8615
H 53 10.3737 6.1287 9.7085 11.1806 10.6494 11.1944
H 54 11.0883 8.8928 12.5599 12.4922 13.3006 12.0784
H 55 4.0452 1.2639 4.1528 4.6832 4.8385 4.7565
H 56 3.5784 1.4228 3.4240 3.9979 4.0631 4.1800
H 57 4.1214 1.7194 4.7206 4.9570 5.3762 4.9175
H 58 5.1058 1.8385 5.3762 5.9488 6.1257 5.9159
H 59 2.3304 4.4114 2.6199 1.1438 2.2900 1.9916
H 60 1.4158 3.7288 4.4113 2.6200 4.5609 2.2901
H 61 4.3318 2.6200 1.1438 3.7288 1.9916 4.4186
H 62 4.4113 2.3304 1.4158 3.9163 2.2901 4.5608
H 63 2.6200 4.3318 2.3303 1.4158 1.9916 2.2901
H 64 3.7289 1.4158 3.9163 4.3318 4.5609 4.4186
H 65 3.8362 5.3616 2.2901 2.2321 1.4158 3.2321
H 66 0.6200 5.3371 5.3615 2.2901 5.2232 1.4158
H 67 5.7745 2.2901 2.2322 5.3371 3.2322 5.9770
H 68 5.3615 3.8362 0.6201 4.3602 1.4158 5.2232
H 69 2.2901 5.7745 3.8362 0.6201 3.2321 1.4158
H 70 5.3371 0.6201 4.3603 5.7745 5.2233 5.9770
H 71 6.1810 1.4158 3.7195 6.1810 4.7016 6.6200
H 72 5.1356 5.1356 1.4158 3.7194 0.6201 4.7015
H 73 1.4158 6.1810 5.1355 1.4158 4.7015 0.6201
H 74 2.2322 4.3604 5.7745 3.8362 5.9770 3.2321
C 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
C 43 0.0000
H 44 5.4038 0.0000
H 45 5.4866 1.5092 0.0000
H 46 6.1135 1.3137 0.7971 0.0000
H 47 7.6582 2.5620 2.2455 1.5448 0.0000
H 48 4.3306 1.4574 2.5974 2.7006 4.0183 0.0000
H 49 8.6755 3.5440 4.5599 3.8218 3.3092 4.3450
H 50 7.4615 3.2218 4.6507 4.1250 4.3450 3.3092
H 51 4.7610 2.8784 4.2220 4.1918 5.2874 1.6658
H 52 9.2133 3.8999 3.8946 3.1494 1.6658 5.2874
H 53 6.4228 3.5272 5.0316 4.7397 5.4158 2.8787
H 54 9.6565 4.2694 4.8058 4.0088 2.8787 5.4158
H 55 2.2148 4.2798 3.8190 4.5664 6.0643 3.7672
H 56 2.1297 5.0766 4.5664 5.3282 6.8070 4.5330
H 57 2.7105 3.8164 3.2553 4.0149 5.4983 3.4636
H 58 2.7875 2.9577 2.7170 3.3947 4.9319 2.4675
H 59 4.5610 8.1965 7.4043 8.2005 9.5410 7.7811
H 60 4.4186 6.1471 5.1001 5.8895 7.1093 6.1031
H 61 2.2901 7.1653 6.8420 7.5805 9.0875 6.3400
H 62 1.9917 6.8964 6.6082 7.3387 8.8530 6.0511
H 63 4.4186 8.2453 7.5015 8.2959 9.6600 7.7777
H 64 2.2901 4.5983 4.0683 4.8301 6.3094 4.1173
H 65 5.2233 9.5444 8.8755 9.6662 11.0546 8.9691
H 66 5.9770 7.4563 6.2394 6.9927 8.0205 7.5858
H 67 1.4158 6.8185 6.8449 7.4976 9.0419 5.7324
H 68 3.2321 8.4542 8.2232 8.9468 10.4666 7.5177
H 69 5.9770 9.2625 8.3182 9.1122 10.3490 8.9883
H 70 1.4158 4.0367 4.0733 4.6988 6.2436 3.1010
H 71 0.6201 5.3823 5.6341 6.2065 7.7432 4.1917
H 72 4.7015 9.6562 9.2289 9.9917 11.4658 8.8561
H 73 6.6200 8.9219 7.7796 8.5482 9.6233 8.9059
H 74 5.2233 5.5331 4.2619 5.0067 6.0444 5.8215
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 1.9731 0.0000
H 51 4.5445 2.8788 0.0000
H 52 2.8788 4.5445 6.2667 0.0000
H 53 3.6205 1.6658 1.6658 5.9661 0.0000
H 54 1.6658 3.6205 5.9661 1.6658 5.2371 0.0000
H 55 7.8128 7.0676 4.9209 7.7095 6.4974 8.4647
H 56 8.6098 7.8401 5.6011 8.4610 7.2091 9.2509
H 57 7.3602 6.7244 4.7621 7.1496 6.2770 7.9478
H 58 6.4784 5.7460 3.7831 6.5384 5.2789 7.1856
H 59 11.7382 11.0823 8.8277 11.2014 10.4535 12.2068
H 60 9.6099 9.2641 7.4699 8.7482 8.9584 9.8782
H 61 10.6229 9.5934 6.9993 10.7282 8.6652 11.4161
H 62 10.3425 9.2985 6.6985 10.4879 8.3644 11.1529
H 63 11.7892 11.0846 8.7767 11.3233 10.4130 12.2967
H 64 8.1370 7.4153 5.2688 7.9629 6.8489 8.7577
H 65 13.0839 12.2754 9.8318 12.7197 11.4902 13.6546
H 66 10.7993 10.6440 9.0203 9.5889 10.4609 10.8753
H 67 10.0763 8.8047 6.0319 10.6132 7.6725 11.0722
H 68 11.8478 10.6925 7.9754 12.0962 9.6286 12.7213
H 69 12.7773 12.2613 10.1290 11.9847 11.7306 13.1111
H 70 7.4093 6.3622 3.8929 7.8073 5.5399 8.3045
H 71 8.5181 7.1934 4.4121 9.2504 6.0556 9.5871
H 72 13.1333 12.1013 9.4607 13.1230 11.1239 13.8875
H 73 12.3320 12.0645 10.2354 11.2025 11.7519 12.4673
H 74 8.8197 8.7458 7.3583 7.6334 8.6942 8.8902
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 0.7971 0.0000
H 57 0.5869 1.3133 0.0000
H 58 1.3413 2.1354 1.0000 0.0000
H 59 4.0149 3.2553 4.3929 5.3421 0.0000
H 60 2.6744 2.3194 2.7097 3.6906 2.6018 0.0000
H 61 3.0243 2.3231 3.5992 4.2328 2.6017 3.6793
H 62 2.7987 2.1323 3.3799 3.9754 2.8059 3.6669
H 63 4.0218 3.2447 4.4308 5.3588 0.3012 2.8059
H 64 0.3522 0.4983 0.8153 1.6794 3.6671 2.3800
H 65 5.2734 4.4777 5.7335 6.6131 1.6199 4.2183
H 66 4.2915 3.9183 4.2858 5.2395 2.9501 1.6200
H 67 3.2927 2.8955 3.8586 4.1285 4.2184 4.8860
H 68 4.4183 3.7416 5.0000 5.5677 3.2400 4.9470
H 69 5.2383 4.5279 5.5370 6.5229 1.4231 3.2401
H 70 1.3490 1.7987 1.6122 1.3961 4.9471 4.0000
H 71 2.6793 2.7025 3.1163 3.0102 5.1621 5.0104
H 72 5.4323 4.6638 5.9770 6.7055 2.8059 5.1620
H 73 5.3442 4.7868 5.4796 6.4743 2.5162 2.8060
H 74 3.1206 3.1206 2.8737 3.6740 4.0001 1.4231
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 0.3012 0.0000
H 63 2.3800 2.6016 0.0000
H 64 2.8059 2.6017 3.6793 0.0000
H 65 2.9501 3.2400 1.4231 4.9470 0.0000
H 66 4.8860 4.9469 3.2400 4.0000 4.4417 0.0000
H 67 1.6200 1.4231 4.0000 3.2400 4.4418 6.2815
H 68 1.4231 1.6200 2.9501 4.2184 2.8059 5.9580
H 69 4.0000 4.2183 1.6200 4.8861 1.9898 2.8059
H 70 3.2401 2.9502 4.8861 1.6200 5.9581 5.6200
H 71 2.8060 2.5163 5.0105 2.8059 5.7556 6.5813
H 72 2.5162 2.8059 2.5162 5.1620 1.6200 5.7555
H 73 5.0104 5.1620 2.8059 5.0105 3.5792 1.6200
H 74 4.9471 4.8861 4.2184 2.9502 5.6200 1.9898
H 67 H 68 H 69 H 70 H 71 H 72
------------------------------------------------------------------
H 67 0.0000
H 68 1.9899 0.0000
H 69 5.6200 4.4417 0.0000
H 70 2.8059 4.4418 6.2816 0.0000
H 71 1.6200 3.5794 6.5813 1.6200 0.0000
H 72 3.5793 1.6200 3.5793 5.7556 5.1195 0.0000
H 73 6.5813 5.7555 1.6200 6.5813 7.2401 5.1194
H 74 5.9581 6.2816 4.4418 4.4418 5.7557 6.5813
H 73 H 74
----------------------
H 73 0.0000
H 74 3.5793 0.0000
ATOMIC CHARGES
S 1 -0.1373763256
O 2 -0.4494404816
O 3 -0.2264672095
O 4 -0.4793073772
O 5 -0.2488823252
N 6 -0.2671120323
C 7 0.0445939908
C 8 -0.0290049350
C 9 -0.0290049350
C 10 -0.0137372205
C 11 -0.0137372205
C 12 0.1048365884
C 13 0.0912609753
C 14 -0.0573036677
C 15 -0.0573036677
C 16 -0.0537412211
C 17 -0.0537412211
C 18 -0.0227766802
C 19 -0.0227766802
C 20 -0.0227766802
C 21 -0.0614457661
C 22 -0.0614457661
C 23 -0.0611669520
C 24 -0.0611669520
C 25 0.0240887162
C 26 0.1319826407
C 27 0.4009714625
C 28 -0.0566118181
C 29 -0.0566118181
C 30 -0.0566118181
C 31 -0.0566118181
C 32 -0.0566118181
C 33 -0.0566118181
C 34 0.3261668595
C 35 -0.0614387353
C 36 -0.0614387353
C 37 -0.0614387353
C 38 -0.0614387353
C 39 -0.0614387353
C 40 -0.0614387353
C 41 -0.0617401426
C 42 -0.0617401426
C 43 -0.0617401426
H 44 0.0430859789
H 45 0.0707292460
H 46 0.0707292460
H 47 0.0620668707
H 48 0.0620668707
H 49 0.0623704729
H 50 0.0623704729
H 51 0.0617671145
H 52 0.0617671145
H 53 0.0617762859
H 54 0.0617762859
H 55 0.0400307028
H 56 0.0400307028
H 57 0.0623508669
H 58 0.1528763014
H 59 0.0620919284
H 60 0.0620919284
H 61 0.0620919284
H 62 0.0620919284
H 63 0.0620919284
H 64 0.0620919284
H 65 0.0617672195
H 66 0.0617672195
H 67 0.0617672195
H 68 0.0617672195
H 69 0.0617672195
H 70 0.0617672195
H 71 0.0617583616
H 72 0.0617583616
H 73 0.0617583616
H 74 0.2951133274
BOND ANGLES
25 1 13 C3 S3 C3 119.998
1 13 18 S3 C3 Car 179.974
1 13 19 S3 C3 Car 89.997
1 13 20 S3 C3 Car 90.000
13 1 25 C3 S3 C3 119.998
1 25 26 S3 C3 C3 119.996
1 25 55 S3 C3 HC 159.996
1 25 56 S3 C3 HC 79.997
27 2 12 C2 O3 C3 119.996
2 12 45 O3 C3 HC 80.009
2 12 46 O3 C3 HC 160.007
12 2 27 C3 O3 C2 119.996
74 4 34 HO O3 C2 119.997
34 4 74 C2 O3 HO 119.997
34 26 6 C2 C3 Nam 119.996
26 6 27 C3 Nam C2 120.001
26 6 58 C3 Nam HC 119.997
57 26 6 HC C3 Nam 60.003
26 6 27 C3 Nam C2 120.001
26 6 58 C3 Nam HC 119.997
58 6 27 HC Nam C2 120.002
27 6 58 C2 Nam HC 120.002
9 7 8 Car C3 Car 108.001
7 8 10 C3 Car Car 108.003
7 8 15 C3 Car Car 131.118
12 7 8 C3 C3 Car 126.001
7 8 10 C3 Car Car 108.003
7 8 15 C3 Car Car 131.118
44 7 8 HC C3 Car 62.996
7 8 10 C3 Car Car 108.003
7 8 15 C3 Car Car 131.118
8 7 9 Car C3 Car 108.001
7 9 11 C3 Car Car 107.994
7 9 14 C3 Car Car 131.121
12 7 9 C3 C3 Car 125.998
7 9 11 C3 Car Car 107.994
7 9 14 C3 Car Car 131.121
44 7 9 HC C3 Car 170.997
7 9 11 C3 Car Car 107.994
7 9 14 C3 Car Car 131.121
8 7 12 Car C3 C3 126.001
7 12 45 C3 C3 HC 159.996
7 12 46 C3 C3 HC 79.997
9 7 12 Car C3 C3 125.998
7 12 45 C3 C3 HC 159.996
7 12 46 C3 C3 HC 79.997
44 7 12 HC C3 C3 63.005
7 12 45 C3 C3 HC 159.996
7 12 46 C3 C3 HC 79.997
8 7 44 Car C3 HC 62.996
9 7 44 Car C3 HC 170.997
12 7 44 C3 C3 HC 63.005
15 8 10 Car Car Car 120.879
8 10 11 Car Car Car 107.998
8 10 16 Car Car Car 120.887
10 8 15 Car Car Car 120.879
8 15 21 Car Car Car 119.559
8 15 48 Car Car HC 120.214
14 9 11 Car Car Car 120.885
9 11 17 Car Car Car 120.877
11 9 14 Car Car Car 120.885
9 14 22 Car Car Car 119.559
9 14 47 Car Car HC 120.214
16 10 11 Car Car Car 131.115
10 11 17 Car Car Car 131.119
11 10 16 Car Car Car 131.115
10 16 23 Car Car Car 119.557
10 16 50 Car Car HC 120.222
46 12 45 HC C3 HC 79.999
45 12 46 HC C3 HC 79.999
19 13 18 Car C3 Car 90.000
13 18 28 C3 Car Car 120.001
13 18 31 C3 Car Car 119.999
20 13 18 Car C3 Car 90.003
13 18 28 C3 Car Car 120.001
13 18 31 C3 Car Car 119.999
18 13 19 Car C3 Car 90.000
13 19 29 C3 Car Car 120.001
13 19 32 C3 Car Car 119.999
20 13 19 Car C3 Car 179.974
13 19 29 C3 Car Car 120.001
13 19 32 C3 Car Car 119.999
18 13 20 Car C3 Car 90.003
13 20 30 C3 Car Car 119.998
13 20 33 C3 Car Car 120.001
19 13 20 Car C3 Car 179.974
13 20 30 C3 Car Car 119.998
13 20 33 C3 Car Car 120.001
47 14 22 HC Car Car 120.227
14 22 24 Car Car Car 119.558
14 22 52 Car Car HC 120.215
22 14 47 Car Car HC 120.227
48 15 21 HC Car Car 120.227
15 21 23 Car Car Car 119.558
15 21 51 Car Car HC 120.215
21 15 48 Car Car HC 120.227
50 16 23 HC Car Car 120.221
16 23 53 Car Car HC 120.219
23 16 50 Car Car HC 120.221
49 17 24 HC Car Car 120.221
17 24 54 Car Car HC 120.219
24 17 49 Car Car HC 120.221
31 18 28 Car Car Car 120.001
18 28 36 Car Car Car 120.001
18 28 59 Car Car HC 120.002
28 18 31 Car Car Car 120.001
18 31 39 Car Car Car 119.999
18 31 62 Car Car HC 120.001
32 19 29 Car Car Car 120.001
19 29 37 Car Car Car 120.001
19 29 60 Car Car HC 119.997
29 19 32 Car Car Car 120.001
19 32 40 Car Car Car 119.999
19 32 63 Car Car HC 120.001
33 20 30 Car Car Car 120.001
20 30 35 Car Car Car 120.001
20 30 61 Car Car HC 119.997
30 20 33 Car Car Car 120.001
20 33 38 Car Car Car 119.999
20 33 64 Car Car HC 120.001
51 21 23 HC Car Car 120.227
21 23 53 Car Car HC 120.221
23 21 51 Car Car HC 120.227
52 22 24 HC Car Car 120.227
22 24 54 Car Car HC 120.221
24 22 52 Car Car HC 120.227
55 25 26 HC C3 C3 80.009
25 26 6 C3 C3 Nam 119.996
25 26 34 C3 C3 C2 120.008
25 26 57 C3 C3 HC 59.993
56 25 26 HC C3 C3 160.007
25 26 6 C3 C3 Nam 119.996
25 26 34 C3 C3 C2 120.008
25 26 57 C3 C3 HC 59.993
26 25 55 C3 C3 HC 80.009
56 25 55 HC C3 HC 79.999
26 25 56 C3 C3 HC 160.007
55 25 56 HC C3 HC 79.999
6 26 34 Nam C3 C2 119.996
57 26 34 HC C3 C2 179.974
6 26 57 Nam C3 HC 60.003
34 26 57 C2 C3 HC 179.974
59 28 36 HC Car Car 119.998
28 36 41 Car Car Car 119.999
28 36 65 Car Car HC 120.001
36 28 59 Car Car HC 119.998
60 29 37 HC Car Car 120.002
29 37 42 Car Car Car 119.999
29 37 66 Car Car HC 120.001
37 29 60 Car Car HC 120.002
61 30 35 HC Car Car 120.002
30 35 43 Car Car Car 119.999
30 35 67 Car Car HC 120.001
35 30 61 Car Car HC 120.002
62 31 39 HC Car Car 120.001
31 39 41 Car Car Car 120.001
31 39 68 Car Car HC 120.002
39 31 62 Car Car HC 120.001
63 32 40 HC Car Car 120.001
32 40 42 Car Car Car 120.001
32 40 69 Car Car HC 120.002
40 32 63 Car Car HC 120.001
64 33 38 HC Car Car 120.001
33 38 43 Car Car Car 120.001
33 38 70 Car Car HC 120.002
38 33 64 Car Car HC 120.001
67 35 43 HC Car Car 120.001
35 43 71 Car Car HC 120.002
43 35 67 Car Car HC 120.001
65 36 41 HC Car Car 120.001
36 41 72 Car Car HC 120.002
41 36 65 Car Car HC 120.001
66 37 42 HC Car Car 120.001
37 42 73 Car Car HC 120.002
42 37 66 Car Car HC 120.001
70 38 43 HC Car Car 119.997
38 43 71 Car Car HC 119.997
43 38 70 Car Car HC 119.997
68 39 41 HC Car Car 119.997
39 41 72 Car Car HC 119.997
41 39 68 Car Car HC 119.997
69 40 42 HC Car Car 119.997
40 42 73 Car Car HC 119.997
42 40 69 Car Car HC 119.997
TORSION ANGLES
25 1 13 18 179.974
25 1 13 19 179.974
25 1 13 20 0.026
13 1 25 26 179.974
13 1 25 55 0.026
13 1 25 56 0.026
27 2 12 7 179.974
27 2 12 45 0.026
27 2 12 46 0.026
12 2 27 3 0.026
12 2 27 6 179.974
74 4 34 5 0.026
74 4 34 26 179.974
25 26 6 27 179.974
25 26 6 58 0.026
34 26 6 27 0.026
34 26 6 58 179.974
57 26 6 27 179.974
57 26 6 58 0.026
26 6 27 2 179.974
26 6 27 3 0.026
58 6 27 2 0.026
58 6 27 3 179.974
9 7 8 10 0.026
9 7 8 15 179.974
12 7 8 10 179.974
12 7 8 15 0.026
44 7 8 10 179.974
44 7 8 15 0.026
8 7 9 11 0.026
8 7 9 14 179.974
12 7 9 11 179.974
12 7 9 14 0.026
44 7 9 11 0.026
44 7 9 14 179.974
8 7 12 2 0.026
8 7 12 45 179.974
8 7 12 46 179.974
9 7 12 2 179.974
9 7 12 45 0.026
9 7 12 46 0.026
44 7 12 2 0.026
44 7 12 45 179.974
44 7 12 46 179.974
7 8 10 11 0.026
7 8 10 16 179.974
15 8 10 11 179.974
15 8 10 16 0.026
7 8 15 21 179.974
7 8 15 48 0.026
10 8 15 21 0.026
10 8 15 48 179.974
7 9 11 10 0.026
7 9 11 17 179.974
14 9 11 10 179.974
14 9 11 17 0.026
7 9 14 22 179.974
7 9 14 47 0.026
11 9 14 22 0.026
11 9 14 47 179.974
8 10 11 9 0.026
8 10 11 17 179.974
16 10 11 9 179.974
16 10 11 17 0.026
8 10 16 23 0.026
8 10 16 50 179.974
11 10 16 23 179.974
11 10 16 50 0.026
9 11 17 24 0.026
9 11 17 49 179.974
10 11 17 24 179.974
10 11 17 49 0.026
1 13 18 28 0.026
1 13 18 31 179.974
19 13 18 28 0.026
19 13 18 31 179.974
20 13 18 28 179.974
20 13 18 31 0.026
1 13 19 29 0.026
1 13 19 32 179.974
18 13 19 29 179.974
18 13 19 32 0.026
20 13 19 29 0.026
20 13 19 32 179.974
1 13 20 30 179.974
1 13 20 33 0.026
18 13 20 30 0.026
18 13 20 33 179.974
19 13 20 30 179.974
19 13 20 33 0.026
9 14 22 24 0.026
9 14 22 52 179.974
47 14 22 24 179.974
47 14 22 52 0.026
8 15 21 23 0.026
8 15 21 51 179.974
48 15 21 23 179.974
48 15 21 51 0.026
10 16 23 21 0.026
10 16 23 53 179.974
50 16 23 21 179.974
50 16 23 53 0.026
11 17 24 22 0.026
11 17 24 54 179.974
49 17 24 22 179.974
49 17 24 54 0.026
13 18 28 36 179.974
13 18 28 59 0.026
31 18 28 36 0.026
31 18 28 59 179.974
13 18 31 39 179.974
13 18 31 62 0.026
28 18 31 39 0.026
28 18 31 62 179.974
13 19 29 37 179.974
13 19 29 60 0.026
32 19 29 37 0.026
32 19 29 60 179.974
13 19 32 40 179.974
13 19 32 63 0.026
29 19 32 40 0.026
29 19 32 63 179.974
13 20 30 35 179.974
13 20 30 61 0.026
33 20 30 35 0.026
33 20 30 61 179.974
13 20 33 38 179.974
13 20 33 64 0.026
30 20 33 38 0.026
30 20 33 64 179.974
15 21 23 16 0.026
15 21 23 53 179.974
51 21 23 16 179.974
51 21 23 53 0.026
14 22 24 17 0.026
14 22 24 54 179.974
52 22 24 17 179.974
52 22 24 54 0.026
1 25 26 6 179.974
1 25 26 34 0.026
1 25 26 57 179.974
55 25 26 6 0.026
55 25 26 34 179.974
55 25 26 57 0.026
56 25 26 6 0.026
56 25 26 34 179.974
56 25 26 57 0.026
6 26 34 4 179.974
6 26 34 5 0.026
25 26 34 4 0.026
25 26 34 5 179.974
57 26 34 4 179.974
57 26 34 5 0.026
18 28 36 41 0.026
18 28 36 65 179.974
59 28 36 41 179.974
59 28 36 65 0.026
19 29 37 42 0.026
19 29 37 66 179.974
60 29 37 42 179.974
60 29 37 66 0.026
20 30 35 43 0.026
20 30 35 67 179.974
61 30 35 43 179.974
61 30 35 67 0.026
18 31 39 41 0.026
18 31 39 68 179.974
62 31 39 41 179.974
62 31 39 68 0.026
19 32 40 42 0.026
19 32 40 69 179.974
63 32 40 42 179.974
63 32 40 69 0.026
20 33 38 43 0.026
20 33 38 70 179.974
64 33 38 43 179.974
64 33 38 70 0.026
30 35 43 38 0.026
30 35 43 71 179.974
67 35 43 38 179.974
67 35 43 71 0.026
28 36 41 39 0.026
28 36 41 72 179.974
65 36 41 39 179.974
65 36 41 72 0.026
29 37 42 40 0.026
29 37 42 73 179.974
66 37 42 40 179.974
66 37 42 73 0.026
33 38 43 35 0.026
33 38 43 71 179.974
70 38 43 35 179.974
70 38 43 71 0.026
31 39 41 36 0.026
31 39 41 72 179.974
68 39 41 36 179.974
68 39 41 72 0.026
32 40 42 37 0.026
32 40 42 73 179.974
69 40 42 37 179.974
69 40 42 73 0.026
CHIRAL ATOMS
C 26 is chiral: clockwise
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