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4-Dodecyloxybenzoic acid |
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ID: API-45524 CAS:2312-15-4 Supplier:APIchem SMILES:O(CCCCCCCCCCCC)c1ccc(cc1)C(=O)O ChemMol.com FORMULA: C19H30O3
MASS: 306.4397
EXACT MASS: 306.2194948
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 4.5826 0.0000
O 3 4.5826 1.7321 0.0000
C 4 5.1962 9.6437 9.1651 0.0000
C 5 6.0828 10.4403 9.8489 1.0001 0.0000
C 6 4.3589 8.7178 8.1853 1.0000 1.7321 0.0000
C 7 6.9283 11.3578 10.8167 1.7321 1.0000 2.6458
C 8 3.4641 7.9373 7.5498 1.7320 2.6458 1.0000
C 9 7.8103 12.1655 11.5326 2.6458 1.7320 3.4641
C 10 2.6458 7.0000 6.5574 2.6457 3.4641 1.7320
C 11 8.6603 13.0767 12.4900 3.4641 2.6457 4.3589
C 12 1.7321 6.2450 6.0000 3.4641 4.3589 2.6457
C 13 9.5394 13.8925 13.2287 4.3589 3.4641 5.1962
C 14 1.0001 5.2915 5.0000 4.3589 5.1962 3.4641
C 15 10.3923 14.7987 14.1774 5.1962 4.3589 6.0828
C 16 1.0000 3.6055 3.6056 6.0828 6.9283 5.1962
C 17 1.7321 3.4641 3.0000 6.2450 7.0000 5.2915
C 18 1.7320 3.0000 3.4641 6.9282 7.8103 6.0828
C 19 2.6458 2.6458 2.0000 7.2111 7.9373 6.2450
C 20 2.6457 2.0000 2.6458 7.8102 8.6603 6.9282
C 21 3.0000 1.7320 1.7321 7.9373 8.7178 7.0000
C 22 4.0000 1.0000 1.0001 8.8882 9.6437 7.9373
H 23 5.6148 10.1194 9.7024 0.6200 1.0813 1.5967
H 24 4.8210 9.3389 8.9627 0.6200 1.5969 1.0812
H 25 5.7470 10.0076 9.3497 1.0813 0.6200 1.4156
H 26 6.5339 10.8036 10.1293 1.5968 0.6199 2.1829
H 27 4.0507 8.2784 7.6679 1.5967 2.1829 0.6200
H 28 4.8282 9.0740 8.4393 1.0812 1.4155 0.6200
H 29 7.3421 11.8230 11.3365 2.1829 1.5967 3.1512
H 30 6.5469 11.0379 10.5806 1.4155 1.0812 2.4059
H 31 3.8917 8.4274 8.1090 1.4156 2.4060 1.0813
H 32 3.1021 7.6548 7.3967 2.1829 3.1513 1.5968
H 33 7.4597 11.7376 11.0470 2.4059 1.4155 3.1022
H 34 8.2506 12.5340 11.8315 3.1513 2.1829 3.8918
H 35 2.4060 6.5508 6.0148 3.1512 3.8917 2.1828
H 36 3.1513 7.3456 6.7707 2.4059 3.1021 1.4155
H 37 9.0712 13.5338 12.9961 3.8917 3.1512 4.8281
H 38 8.2754 12.7458 12.2299 3.1021 2.4059 4.0506
H 39 2.1829 6.7558 6.5860 3.1022 4.0507 2.4059
H 40 1.4155 5.9981 5.9239 3.8917 4.8282 3.1512
H 41 9.1797 13.4681 12.7536 4.0507 3.1021 4.8211
H 42 9.9726 14.2647 13.5412 4.8282 3.8917 5.6149
H 43 1.0813 4.8263 4.4225 4.8281 5.6148 3.8917
H 44 1.5968 5.6193 5.1441 4.0506 4.8211 3.1021
H 45 10.7158 15.0633 14.3789 5.5323 4.6402 6.3723
H 46 10.9337 15.3663 14.7690 5.7415 4.9340 6.6486
H 47 10.0966 14.5557 14.0005 4.9156 4.1517 5.8449
H 48 1.8397 4.0130 3.3533 5.8142 6.5242 4.8399
H 49 1.8396 3.3533 4.0130 6.9559 7.8743 6.1647
H 50 3.1408 2.8292 1.7732 7.4070 8.0774 6.4222
H 51 3.1407 1.7732 2.8292 8.3333 9.2024 7.4716
H 52 5.1927 0.6200 1.8397 10.2247 11.0075 9.2900
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 3.4641 0.0000
C 9 1.0000 4.3589 0.0000
C 10 4.3589 1.0000 5.1962 0.0000
C 11 1.7320 5.1962 1.0000 6.0828 0.0000
C 12 5.1962 1.7320 6.0828 1.0000 6.9282 0.0000
C 13 2.6457 6.0828 1.7320 6.9282 1.0000 7.8102
C 14 6.0828 2.6457 6.9282 1.7320 7.8102 1.0000
C 15 3.4641 6.9282 2.6457 7.8102 1.7320 8.6602
C 16 7.8103 4.3589 8.6603 3.4641 9.5394 2.6458
C 17 7.9373 4.5826 8.7178 3.6055 9.6437 3.0000
C 18 8.6603 5.1962 9.5394 4.3589 10.3923 3.4641
C 19 8.8882 5.5678 9.6437 4.5826 10.5830 4.0000
C 20 9.5394 6.0828 10.3923 5.1962 11.2694 4.3589
C 21 9.6437 6.2450 10.4403 5.2915 11.3578 4.5826
C 22 10.5830 7.2111 11.3578 6.2450 12.2882 5.5678
H 23 1.4156 2.1829 2.4059 3.1512 3.1022 3.8917
H 24 2.1830 1.4155 3.1513 2.4059 3.8918 3.1021
H 25 1.5967 2.4059 2.1829 3.1022 3.1512 4.0507
H 26 1.0812 3.1512 1.4155 3.8917 2.4059 4.8281
H 27 3.1512 1.0813 3.8917 1.4156 4.8281 2.4059
H 28 2.4059 1.5968 3.1021 2.1829 4.0506 3.1512
H 29 0.6200 3.8917 1.0813 4.8281 1.4156 5.6148
H 30 0.6200 3.1021 1.5968 4.0506 2.1829 4.8210
H 31 3.1022 0.6200 4.0507 1.5967 4.8211 2.1828
H 32 3.8918 0.6200 4.8282 1.0812 5.6149 1.4155
H 33 1.0812 4.0507 0.6200 4.8211 1.5967 5.7469
H 34 1.5968 4.8282 0.6200 5.6149 1.0812 6.5339
H 35 4.8281 1.5967 5.6148 0.6200 6.5338 1.0813
H 36 4.0506 1.0812 4.8210 0.6200 5.7469 1.5968
H 37 2.1828 5.6148 1.5967 6.5338 0.6200 7.3421
H 38 1.4155 4.8210 1.0812 5.7469 0.6200 6.5469
H 39 4.8211 1.4156 5.7470 1.0813 6.5470 0.6200
H 40 5.6149 2.1829 6.5339 1.5968 7.3422 0.6200
H 41 2.4059 5.7469 1.4155 6.5469 1.0812 7.4596
H 42 3.1512 6.5339 2.1829 7.3422 1.5968 8.2506
H 43 6.5339 3.1512 7.3421 2.1829 8.2506 1.5967
H 44 5.7470 2.4059 6.5469 1.4155 7.4597 1.0812
H 45 3.8121 7.2581 2.9083 8.1043 2.1114 8.9863
H 46 4.0130 7.4716 3.2380 8.3704 2.2901 9.2024
H 47 3.1995 6.6399 2.5121 7.5557 1.5200 8.3675
H 48 7.4796 4.2029 8.2283 3.2069 9.1698 2.7431
H 49 8.6824 5.2330 9.5919 4.4726 10.4108 3.5192
H 50 9.0479 5.8193 9.7593 4.8212 10.7175 4.3433
H 51 10.0650 6.6018 10.9336 5.7415 11.7968 4.8708
H 52 11.9334 8.5255 12.7289 7.5792 13.6479 6.8428
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 8.6602 0.0000
C 15 1.0000 9.5394 0.0000
C 16 10.3923 1.7321 11.2694 0.0000
C 17 10.4403 2.0000 11.3578 1.0001 0.0000
C 18 11.2694 2.6458 12.1244 1.0000 1.7321 0.0000
C 19 11.3578 3.0000 12.2882 1.7321 1.0000 2.0000
C 20 12.1244 3.4641 13.0000 1.7320 2.0000 1.0000
C 21 12.1655 3.6056 13.0767 2.0000 1.7321 1.7320
C 22 13.0767 4.5826 14.0000 3.0000 2.6458 2.6457
H 23 4.0507 4.8281 4.8211 6.5339 6.7558 7.3421
H 24 4.8282 4.0506 5.6149 5.7469 5.9981 6.5469
H 25 3.8917 4.8211 4.8281 6.5470 6.5507 7.4597
H 26 3.1021 5.6148 4.0506 7.3422 7.3455 8.2506
H 27 5.6148 3.1022 6.5338 4.8211 4.8263 5.7470
H 28 4.8210 3.8917 5.7469 5.6149 5.6193 6.5339
H 29 2.4059 6.5338 3.1022 8.2506 8.4274 9.0712
H 30 3.1512 5.7469 3.8917 7.4597 7.6548 8.2754
H 31 5.7470 3.1512 6.5470 4.8281 5.1245 5.6148
H 32 6.5339 2.4059 7.3422 4.0506 4.3997 4.8210
H 33 2.1829 6.5469 3.1512 8.2754 8.2784 9.1797
H 34 1.4155 7.3422 2.4059 9.0713 9.0740 9.9726
H 35 7.3421 1.4156 8.2505 3.1022 3.1102 4.0507
H 36 6.5469 2.1829 7.4596 3.8918 3.8982 4.8282
H 37 1.0813 8.2505 1.4156 9.9726 10.1194 10.8013
H 38 1.5968 7.4596 2.1829 9.1797 9.3389 10.0050
H 39 7.4597 1.5967 8.2754 3.1512 3.5889 3.8917
H 40 8.2506 1.0812 9.0713 2.4059 2.9561 3.1021
H 41 0.6200 8.2753 1.5967 10.0051 10.0075 10.9035
H 42 0.6200 9.0713 1.0812 10.8013 10.8036 11.6976
H 43 9.0712 0.6200 9.9726 1.4156 1.4332 2.4059
H 44 8.2754 0.6199 9.1797 2.1829 2.1943 3.1512
H 45 1.1766 9.8363 0.6200 11.5684 11.6083 12.4460
H 46 1.6200 10.0957 0.6200 11.8231 11.9333 12.6651
H 47 1.1766 9.2744 0.6200 10.9973 11.1362 11.8266
H 48 9.9421 1.7732 10.8731 1.4158 0.6200 2.2901
H 49 11.3139 2.8292 12.1402 1.4157 2.2901 0.6200
H 50 11.4562 3.3533 12.4042 2.2901 1.4158 2.6200
H 51 12.6651 4.0130 13.5286 2.2900 2.6200 1.4158
H 52 14.4528 5.8809 15.3663 4.2100 4.0131 3.6200
C 19 C 20 C 21 C 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.7321 0.0000
C 21 1.0001 1.0000 0.0000
C 22 1.7321 1.7320 1.0000 0.0000
H 23 7.7334 8.2506 8.4274 9.3908 0.0000
H 24 6.9829 7.4596 7.6548 8.6244 0.7971 0.0000
H 25 7.4664 8.2754 8.2784 9.1852 1.4515 1.6889
H 26 8.2566 9.0713 9.0740 9.9776 1.6888 2.2064
H 27 5.7557 6.5470 6.5508 7.4664 2.2063 1.6888
H 28 6.5415 7.3422 7.3456 8.2567 1.6888 1.4515
H 29 9.3908 9.9726 10.1194 11.0710 1.7320 2.5292
H 30 8.6244 9.1797 9.3390 10.2957 0.9350 1.7321
H 31 6.1176 6.5338 6.7558 7.7334 1.7321 0.9350
H 32 5.3983 5.7469 5.9981 6.9829 2.5292 1.7320
H 33 9.1851 10.0051 10.0076 10.9081 2.3121 2.9753
H 34 9.9776 10.8013 10.8037 11.7019 2.9753 3.6919
H 35 4.0630 4.8211 4.8263 5.7557 3.6917 2.9752
H 36 4.8385 5.6149 5.6193 6.5416 2.9752 2.3120
H 37 11.0710 11.6975 11.8230 12.7651 3.4641 4.2612
H 38 10.2956 10.9035 11.0379 11.9842 2.6670 3.4641
H 39 4.5875 4.8281 5.1245 6.1177 3.4641 2.6670
H 40 3.9399 4.0506 4.3997 5.3983 4.2612 3.4641
H 41 10.9080 11.7354 11.7376 12.6335 3.8190 4.5664
H 42 11.7019 12.5319 12.5340 13.4282 4.5664 5.3283
H 43 2.4267 3.1022 3.1102 4.0630 5.3282 4.5664
H 44 3.1671 3.8917 3.8982 4.8385 4.5664 3.8189
H 45 12.5201 13.3004 13.3352 14.2418 5.2069 5.9908
H 46 12.8703 13.5516 13.6479 14.5775 5.3371 6.1339
H 47 12.0837 12.7227 12.8430 13.7819 4.4880 5.2851
H 48 1.4158 2.6200 2.2901 3.1408 6.3492 5.6128
H 49 2.6200 1.4158 2.2900 3.1407 7.3282 6.5312
H 50 0.6200 2.2901 1.4158 1.8397 7.9536 7.2260
H 51 2.2901 0.6200 1.4157 1.8396 8.7550 7.9604
H 52 3.1408 2.6200 2.2901 1.4158 10.7084 9.9311
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.7971 0.0000
H 27 1.7320 2.5291 0.0000
H 28 0.9350 1.7320 0.7971 0.0000
H 29 2.2063 1.6888 3.6917 2.9752 0.0000
H 30 1.6888 1.4514 2.9752 2.3120 0.7971 0.0000
H 31 2.3122 2.9753 1.4516 1.6889 3.4641 2.6671
H 32 2.9753 3.6918 1.6889 2.2064 4.2612 3.4641
H 33 1.7320 0.9350 3.4641 2.6670 1.4515 1.6888
H 34 2.5292 1.7321 4.2612 3.4641 1.6889 2.2064
H 35 3.4641 4.2611 1.7320 2.5291 5.3282 4.5664
H 36 2.6670 3.4641 0.9350 1.7320 4.5664 3.8189
H 37 3.6917 2.9752 5.3282 4.5664 1.7320 2.5291
H 38 2.9752 2.3120 4.5664 3.8189 0.9350 1.7320
H 39 3.8190 4.5664 2.3122 2.9753 5.1962 4.3991
H 40 4.5664 5.3283 2.9753 3.6918 5.9932 5.1962
H 41 3.4641 2.6670 5.1961 4.3990 2.3121 2.9752
H 42 4.2612 3.4641 5.9932 5.1962 2.9753 3.6918
H 43 5.1962 5.9932 3.4641 4.2612 7.0108 6.2331
H 44 4.3991 5.1962 2.6671 3.4641 6.2331 5.4611
H 45 5.0576 4.2641 6.7848 5.9897 3.5240 4.2936
H 46 5.4201 4.6496 7.1146 6.3323 3.6063 4.4027
H 47 4.6701 3.9245 6.3338 5.5630 2.7563 3.5532
H 48 6.0507 6.8410 4.3418 5.1263 7.9895 7.2293
H 49 7.5657 8.3466 5.8840 6.6547 9.0599 8.2630
H 50 7.5765 8.3563 5.8977 6.6669 9.5729 8.8224
H 51 8.8336 9.6278 7.1101 7.9028 10.4828 9.6875
H 52 10.5638 11.3585 8.8382 9.6320 12.4060 11.6235
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7971 0.0000
H 33 3.8190 4.5664 0.0000
H 34 4.5665 5.3283 0.7971 0.0000
H 35 2.2064 1.6888 5.1961 5.9932 0.0000
H 36 1.6888 1.4515 4.3990 5.1962 0.7971 0.0000
H 37 5.1962 5.9932 2.2063 1.6888 7.0108 6.2331
H 38 4.3991 5.1962 1.6888 1.4515 6.2331 5.4610
H 39 1.7320 0.9350 5.4611 6.2332 1.4516 1.6889
H 40 2.5291 1.7320 6.2332 7.0109 1.6889 2.2064
H 41 5.4611 6.2332 1.7320 0.9349 6.9282 6.1311
H 42 6.2332 7.0109 2.5292 1.7320 7.7253 6.9282
H 43 3.6917 2.9752 6.9282 7.7253 1.7321 2.5292
H 44 2.9752 2.3120 6.1311 6.9283 0.9350 1.7321
H 45 6.9142 7.7035 3.3355 2.5474 8.5140 7.7181
H 46 7.0686 7.8654 3.7599 3.0231 8.8237 8.0360
H 47 6.2200 7.0170 3.0828 2.4199 8.0264 7.2452
H 48 4.7740 4.0920 7.7698 8.5627 2.6630 3.4290
H 49 5.5965 4.7998 9.2660 10.0522 4.2428 4.9904
H 50 6.3937 5.7092 9.2748 10.0603 4.2619 5.0067
H 51 7.0291 6.2361 10.5599 11.3550 5.3920 6.1817
H 52 9.0238 8.2551 12.2912 13.0866 7.1158 7.9079
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7971 0.0000
H 39 6.9282 6.1311 0.0000
H 40 7.7253 6.9282 0.7971 0.0000
H 41 1.4515 1.6888 7.1458 7.9279 0.0000
H 42 1.6889 2.2064 7.9280 8.7128 0.7971 0.0000
H 43 8.7128 7.9279 2.2063 1.6888 8.6602 9.4574
H 44 7.9279 7.1458 1.6888 1.4514 7.8632 8.6603
H 45 1.9301 2.6421 8.6313 9.4233 1.6343 0.8923
H 46 1.8777 2.6726 8.8002 9.5972 2.2128 1.6309
H 47 1.0254 1.8217 7.9520 8.7490 1.7880 1.5201
H 48 9.6619 8.8895 3.3572 2.8258 9.4936 10.2879
H 49 10.7918 9.9948 3.8653 3.0690 10.9763 11.7655
H 50 11.2259 10.4620 4.9496 4.3562 10.9837 11.7724
H 51 12.2119 11.4161 5.3074 4.5177 12.2878 13.0834
H 52 14.1120 13.3261 7.3612 6.6082 14.0197 14.8155
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7971 0.0000
H 45 10.2442 9.4479 0.0000
H 46 10.5404 9.7497 0.8768 0.0000
H 47 9.7330 8.9464 1.2400 0.8768 0.0000
H 48 1.1541 1.7992 11.1046 11.4562 10.6726 0.0000
H 49 2.7169 3.3946 12.4881 12.6651 11.8146 2.8059
H 50 2.7467 3.4185 12.6076 12.9959 12.2289 1.6200
H 51 3.6870 4.4690 13.8417 14.0731 13.2373 3.2400
H 52 5.3995 6.1882 15.6213 15.9379 15.1325 4.5380
H 49 H 50 H 51 H 52
--------------------------------------------
H 49 0.0000
H 50 3.2400 0.0000
H 51 1.6200 2.8059 0.0000
H 52 3.9665 3.2380 2.3716 0.0000
ATOMIC CHARGES
O 1 -0.4919626626
O 2 -0.4771244589
O 3 -0.2451308134
C 4 -0.0530568994
C 5 -0.0530569055
C 6 -0.0530555204
C 7 -0.0530570158
C 8 -0.0529513564
C 9 -0.0530653781
C 10 -0.0499824496
C 11 -0.0533058792
C 12 -0.0186311089
C 13 -0.0559109602
C 14 0.0895827743
C 15 -0.0652762791
C 16 0.1205405010
C 17 -0.0191659176
C 18 -0.0191659176
C 19 -0.0443203619
C 20 -0.0443203619
C 21 0.0590569965
C 22 0.3368046530
H 23 0.0265284525
H 24 0.0265284525
H 25 0.0265284525
H 26 0.0265284525
H 27 0.0265284579
H 28 0.0265284579
H 29 0.0265284521
H 30 0.0265284521
H 31 0.0265297869
H 32 0.0265297869
H 33 0.0265283458
H 34 0.0265283458
H 35 0.0266331519
H 36 0.0266331519
H 37 0.0265200490
H 38 0.0265200490
H 39 0.0297891485
H 40 0.0297891485
H 41 0.0262646413
H 42 0.0262646413
H 43 0.0696305240
H 44 0.0696305240
H 45 0.0229775121
H 46 0.0229775121
H 47 0.0229775121
H 48 0.0654209502
H 49 0.0654209502
H 50 0.0626769043
H 51 0.0626769043
H 52 0.2954081512
BOND ANGLES
16 1 14 Car O3 C3 119.998
1 14 43 O3 C3 HC 79.998
1 14 44 O3 C3 HC 160.007
14 1 16 C3 O3 Car 119.998
1 16 17 O3 Car Car 119.998
1 16 18 O3 Car Car 120.001
52 2 22 HO O3 C2 120.001
22 2 52 C2 O3 HO 120.001
6 4 5 C3 C3 C3 119.998
4 5 7 C3 C3 C3 119.998
4 5 25 C3 C3 HC 79.998
4 5 26 C3 C3 HC 160.007
23 4 5 HC C3 C3 79.998
4 5 7 C3 C3 C3 119.998
4 5 25 C3 C3 HC 79.998
4 5 26 C3 C3 HC 160.007
24 4 5 HC C3 C3 160.005
4 5 7 C3 C3 C3 119.998
4 5 25 C3 C3 HC 79.998
4 5 26 C3 C3 HC 160.007
5 4 6 C3 C3 C3 119.998
4 6 8 C3 C3 C3 120.001
4 6 27 C3 C3 HC 159.996
4 6 28 C3 C3 HC 79.997
23 4 6 HC C3 C3 160.004
4 6 8 C3 C3 C3 120.001
4 6 27 C3 C3 HC 159.996
4 6 28 C3 C3 HC 79.997
24 4 6 HC C3 C3 79.997
4 6 8 C3 C3 C3 120.001
4 6 27 C3 C3 HC 159.996
4 6 28 C3 C3 HC 79.997
5 4 23 C3 C3 HC 79.998
6 4 23 C3 C3 HC 160.004
24 4 23 HC C3 HC 80.007
5 4 24 C3 C3 HC 160.005
6 4 24 C3 C3 HC 79.997
23 4 24 HC C3 HC 80.007
25 5 7 HC C3 C3 160.004
5 7 9 C3 C3 C3 120.001
5 7 29 C3 C3 HC 159.996
5 7 30 C3 C3 HC 79.997
26 5 7 HC C3 C3 79.995
5 7 9 C3 C3 C3 120.001
5 7 29 C3 C3 HC 159.996
5 7 30 C3 C3 HC 79.997
7 5 25 C3 C3 HC 160.004
26 5 25 HC C3 HC 80.009
7 5 26 C3 C3 HC 79.995
25 5 26 HC C3 HC 80.009
27 6 8 HC C3 C3 80.004
6 8 10 C3 C3 C3 120.001
6 8 31 C3 C3 HC 80.004
6 8 32 C3 C3 HC 160.002
28 6 8 HC C3 C3 160.002
6 8 10 C3 C3 C3 120.001
6 8 31 C3 C3 HC 80.004
6 8 32 C3 C3 HC 160.002
8 6 27 C3 C3 HC 80.004
28 6 27 HC C3 HC 79.999
8 6 28 C3 C3 HC 160.002
27 6 28 HC C3 HC 79.999
29 7 9 HC C3 C3 80.004
7 9 11 C3 C3 C3 120.001
7 9 33 C3 C3 HC 79.995
7 9 34 C3 C3 HC 160.002
30 7 9 HC C3 C3 160.002
7 9 11 C3 C3 C3 120.001
7 9 33 C3 C3 HC 79.995
7 9 34 C3 C3 HC 160.002
9 7 29 C3 C3 HC 80.004
30 7 29 HC C3 HC 79.999
9 7 30 C3 C3 HC 160.002
29 7 30 HC C3 HC 79.999
31 8 10 HC C3 C3 159.996
8 10 12 C3 C3 C3 120.001
8 10 35 C3 C3 HC 159.996
8 10 36 C3 C3 HC 79.997
32 8 10 HC C3 C3 79.997
8 10 12 C3 C3 C3 120.001
8 10 35 C3 C3 HC 159.996
8 10 36 C3 C3 HC 79.997
10 8 31 C3 C3 HC 159.996
32 8 31 HC C3 HC 79.999
10 8 32 C3 C3 HC 79.997
31 8 32 HC C3 HC 79.999
33 9 11 HC C3 C3 160.004
9 11 13 C3 C3 C3 120.001
9 11 37 C3 C3 HC 159.996
9 11 38 C3 C3 HC 79.997
34 9 11 HC C3 C3 79.997
9 11 13 C3 C3 C3 120.001
9 11 37 C3 C3 HC 159.996
9 11 38 C3 C3 HC 79.997
11 9 33 C3 C3 HC 160.004
34 9 33 HC C3 HC 80.007
11 9 34 C3 C3 HC 79.997
33 9 34 HC C3 HC 80.007
35 10 12 HC C3 C3 80.004
10 12 14 C3 C3 C3 120.001
10 12 39 C3 C3 HC 80.004
10 12 40 C3 C3 HC 160.002
36 10 12 HC C3 C3 160.002
10 12 14 C3 C3 C3 120.001
10 12 39 C3 C3 HC 80.004
10 12 40 C3 C3 HC 160.002
12 10 35 C3 C3 HC 80.004
36 10 35 HC C3 HC 79.999
12 10 36 C3 C3 HC 160.002
35 10 36 HC C3 HC 79.999
37 11 13 HC C3 C3 80.004
11 13 15 C3 C3 C3 120.001
11 13 41 C3 C3 HC 79.995
11 13 42 C3 C3 HC 160.002
38 11 13 HC C3 C3 160.002
11 13 15 C3 C3 C3 120.001
11 13 41 C3 C3 HC 79.995
11 13 42 C3 C3 HC 160.002
13 11 37 C3 C3 HC 80.004
38 11 37 HC C3 HC 79.999
13 11 38 C3 C3 HC 160.002
37 11 38 HC C3 HC 79.999
39 12 14 HC C3 C3 159.996
12 14 43 C3 C3 HC 160.004
12 14 44 C3 C3 HC 79.995
40 12 14 HC C3 C3 79.997
12 14 43 C3 C3 HC 160.004
12 14 44 C3 C3 HC 79.995
14 12 39 C3 C3 HC 159.996
40 12 39 HC C3 HC 79.999
14 12 40 C3 C3 HC 79.997
39 12 40 HC C3 HC 79.999
41 13 15 HC C3 C3 160.004
13 15 45 C3 C3 HC 90.000
13 15 46 C3 C3 HC 179.974
13 15 47 C3 C3 HC 90.000
42 13 15 HC C3 C3 79.997
13 15 45 C3 C3 HC 90.000
13 15 46 C3 C3 HC 179.974
13 15 47 C3 C3 HC 90.000
15 13 41 C3 C3 HC 160.004
42 13 41 HC C3 HC 80.007
15 13 42 C3 C3 HC 79.997
41 13 42 HC C3 HC 80.007
44 14 43 HC C3 HC 80.009
43 14 44 HC C3 HC 80.009
46 15 45 HC C3 HC 90.000
47 15 45 HC C3 HC 179.974
45 15 46 HC C3 HC 90.000
47 15 46 HC C3 HC 90.000
45 15 47 HC C3 HC 179.974
46 15 47 HC C3 HC 90.000
18 16 17 Car Car Car 120.001
16 17 19 Car Car Car 119.998
16 17 48 Car Car HC 120.000
17 16 18 Car Car Car 120.001
16 18 20 Car Car Car 120.001
16 18 49 Car Car HC 119.998
48 17 19 HC Car Car 120.002
17 19 21 Car Car Car 119.998
17 19 50 Car Car HC 120.002
19 17 48 Car Car HC 120.002
49 18 20 HC Car Car 120.002
18 20 21 Car Car Car 120.001
18 20 51 Car Car HC 120.002
20 18 49 Car Car HC 120.002
50 19 21 HC Car Car 120.000
19 21 22 Car Car C2 119.998
21 19 50 Car Car HC 120.000
51 20 21 HC Car Car 119.998
20 21 22 Car Car C2 120.001
21 20 51 Car Car HC 119.998
TORSION ANGLES
16 1 14 12 179.974
16 1 14 43 0.026
16 1 14 44 0.026
14 1 16 17 0.026
14 1 16 18 179.974
52 2 22 3 0.026
52 2 22 21 179.974
6 4 5 7 179.974
6 4 5 25 0.026
6 4 5 26 0.026
23 4 5 7 0.026
23 4 5 25 179.974
23 4 5 26 179.974
24 4 5 7 0.026
24 4 5 25 179.974
24 4 5 26 179.974
5 4 6 8 179.974
5 4 6 27 0.026
5 4 6 28 0.026
23 4 6 8 0.026
23 4 6 27 179.974
23 4 6 28 179.974
24 4 6 8 0.026
24 4 6 27 179.974
24 4 6 28 179.974
4 5 7 9 179.974
4 5 7 29 0.026
4 5 7 30 0.026
25 5 7 9 0.026
25 5 7 29 179.974
25 5 7 30 179.974
26 5 7 9 0.026
26 5 7 29 179.974
26 5 7 30 179.974
4 6 8 10 179.974
4 6 8 31 0.026
4 6 8 32 0.026
27 6 8 10 0.026
27 6 8 31 179.974
27 6 8 32 179.974
28 6 8 10 0.026
28 6 8 31 179.974
28 6 8 32 179.974
5 7 9 11 179.974
5 7 9 33 0.026
5 7 9 34 0.026
29 7 9 11 0.026
29 7 9 33 179.974
29 7 9 34 179.974
30 7 9 11 0.026
30 7 9 33 179.974
30 7 9 34 179.974
6 8 10 12 179.974
6 8 10 35 0.026
6 8 10 36 0.026
31 8 10 12 0.026
31 8 10 35 179.974
31 8 10 36 179.974
32 8 10 12 0.026
32 8 10 35 179.974
32 8 10 36 179.974
7 9 11 13 179.974
7 9 11 37 0.026
7 9 11 38 0.026
33 9 11 13 0.026
33 9 11 37 179.974
33 9 11 38 179.974
34 9 11 13 0.026
34 9 11 37 179.974
34 9 11 38 179.974
8 10 12 14 179.974
8 10 12 39 0.026
8 10 12 40 0.026
35 10 12 14 0.026
35 10 12 39 179.974
35 10 12 40 179.974
36 10 12 14 0.026
36 10 12 39 179.974
36 10 12 40 179.974
9 11 13 15 179.974
9 11 13 41 0.026
9 11 13 42 0.026
37 11 13 15 0.026
37 11 13 41 179.974
37 11 13 42 179.974
38 11 13 15 0.026
38 11 13 41 179.974
38 11 13 42 179.974
10 12 14 1 179.974
10 12 14 43 0.026
10 12 14 44 0.026
39 12 14 1 0.026
39 12 14 43 179.974
39 12 14 44 179.974
40 12 14 1 0.026
40 12 14 43 179.974
40 12 14 44 179.974
11 13 15 45 179.974
11 13 15 46 180.000
11 13 15 47 0.026
41 13 15 45 0.026
41 13 15 46 180.000
41 13 15 47 179.974
42 13 15 45 0.026
42 13 15 46 180.000
42 13 15 47 179.974
1 16 17 19 179.974
1 16 17 48 0.026
18 16 17 19 0.026
18 16 17 48 179.974
1 16 18 20 179.974
1 16 18 49 0.026
17 16 18 20 0.026
17 16 18 49 179.974
16 17 19 21 0.026
16 17 19 50 179.974
48 17 19 21 179.974
48 17 19 50 0.026
16 18 20 21 0.026
16 18 20 51 179.974
49 18 20 21 179.974
49 18 20 51 0.026
17 19 21 20 0.026
17 19 21 22 179.974
50 19 21 20 179.974
50 19 21 22 0.026
18 20 21 19 0.026
18 20 21 22 179.974
51 20 21 19 179.974
51 20 21 22 0.026
19 21 22 2 179.974
19 21 22 3 0.026
20 21 22 2 0.026
20 21 22 3 179.974
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