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Octadecanedioic acid |
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ID: API-42673 CAS:871-70-5 Supplier:APIchem SMILES:OC(=O)CCCCCCCCCCCCCCCCC(=O)O ChemMol.com FORMULA: C18H34O4
MASS: 314.4602
EXACT MASS: 314.2457096
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 16.4621 0.0000
O 3 1.7320 15.6205 0.0000
O 4 15.6204 1.7321 14.9332 0.0000
C 5 8.6602 7.8103 7.9372 7.0000 0.0000
C 6 7.8102 8.6603 7.0000 7.9372 1.0000 0.0000
C 7 9.5394 6.9282 8.7178 6.2449 1.0001 1.7321
C 8 6.9282 9.5394 6.2450 8.7177 1.7320 1.0000
C 9 10.3923 6.0828 9.6437 5.2915 1.7321 2.6458
C 10 6.0828 10.3923 5.2915 9.6436 2.6457 1.7320
C 11 11.2694 5.1962 10.4403 4.5826 2.6458 3.4641
C 12 5.1961 11.2695 4.5826 10.4403 3.4641 2.6458
C 13 12.1243 4.3590 11.3578 3.6055 3.4641 4.3589
C 14 4.3589 12.1244 3.6055 11.3578 4.3589 3.4641
C 15 3.4641 13.0000 3.0000 12.1655 5.1961 4.3589
C 16 13.0000 3.4641 12.1656 2.9999 4.3590 5.1962
C 17 13.8564 2.6458 13.0767 2.0000 5.1962 6.0828
C 18 2.6458 13.8564 2.0000 13.0766 6.0827 5.1961
C 19 14.7309 1.7321 13.8924 1.7320 6.0828 6.9282
C 20 1.7320 14.7310 1.7320 13.8924 6.9282 6.0828
C 21 15.5884 1.0001 14.7986 1.0000 6.9282 7.8102
C 22 1.0000 15.5885 1.0000 14.7986 7.8102 6.9282
H 23 9.0712 7.4597 8.4275 6.5507 0.6200 1.5968
H 24 8.2753 8.2506 7.6548 7.3455 0.6199 1.0812
H 25 7.4597 9.0712 6.5508 8.4274 1.5967 0.6199
H 26 8.2505 8.2754 7.3455 7.6548 1.0812 0.6199
H 27 7.3421 9.1797 6.7558 8.2784 1.4155 1.0812
H 28 6.5469 9.9726 5.9981 9.0739 2.1828 1.5967
H 29 9.1796 7.3422 8.2784 6.7558 1.0812 1.4155
H 30 9.9726 6.5469 9.0740 5.9980 1.5968 2.1829
H 31 10.8012 5.7470 10.1194 4.8263 2.1829 3.1512
H 32 10.0051 6.5338 9.3390 5.6192 1.4156 2.4060
H 33 5.7469 10.8013 4.8263 10.1194 3.1512 2.1829
H 34 6.5338 10.0051 5.6193 9.3389 2.4059 1.4155
H 35 10.9035 5.6148 10.0076 5.1244 2.4060 3.1022
H 36 11.6975 4.8211 10.8036 4.3997 3.1512 3.8917
H 37 5.6148 10.9035 5.1245 10.0075 3.1021 2.4059
H 38 4.8210 11.6976 4.3997 10.8036 3.8917 3.1512
H 39 4.0507 12.5319 3.1102 11.8229 4.8281 3.8917
H 40 4.8281 11.7355 3.8981 11.0379 4.0507 3.1022
H 41 12.5319 4.0507 11.8230 3.1101 3.8918 4.8282
H 42 11.7354 4.8282 11.0379 3.8981 3.1022 4.0507
H 43 12.6295 3.8918 11.7376 3.5888 4.0507 4.8210
H 44 13.4243 3.1022 12.5339 2.9560 4.8282 5.6148
H 45 3.8917 12.6296 3.5888 11.7376 4.8210 4.0507
H 46 3.1022 13.4243 2.9561 12.5338 5.6147 4.8281
H 47 14.2628 2.4060 13.5338 1.4332 5.6148 6.5338
H 48 13.4663 3.1512 12.7458 2.1943 4.8211 5.7470
H 49 2.4059 14.2629 1.4332 13.5338 6.5338 5.6148
H 50 3.1512 13.4663 2.1944 12.7457 5.7469 4.8210
H 51 14.3570 2.1829 13.4681 2.3450 5.7470 6.5469
H 52 15.1523 1.4156 14.2646 2.0295 6.5338 7.3421
H 53 2.1829 14.3570 2.3451 13.4680 6.5468 5.7469
H 54 1.4155 15.1524 2.0295 14.2646 7.3421 6.5338
H 55 0.6201 16.9926 1.8397 16.1785 9.2024 8.3334
H 56 16.9925 0.6200 16.1785 1.8397 8.3334 9.2024
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.6458 0.0000
C 9 1.0000 3.4641 0.0000
C 10 3.4641 1.0000 4.3589 0.0000
C 11 1.7320 4.3589 1.0000 5.1961 0.0000
C 12 4.3590 1.7321 5.1962 1.0001 6.0828 0.0000
C 13 2.6457 5.1961 1.7320 6.0827 1.0000 6.9282
C 14 5.1962 2.6458 6.0828 1.7321 6.9282 1.0000
C 15 6.0828 3.4641 6.9282 2.6458 7.8102 1.7320
C 16 3.4641 6.0828 2.6458 6.9282 1.7321 7.8103
C 17 4.3589 6.9282 3.4641 7.8102 2.6458 8.6603
C 18 6.9282 4.3589 7.8102 3.4641 8.6602 2.6457
C 19 5.1961 7.8102 4.3589 8.6602 3.4641 9.5394
C 20 7.8103 5.1962 8.6603 4.3590 9.5394 3.4641
C 21 6.0827 8.6602 5.1961 9.5393 4.3589 10.3923
C 22 8.6603 6.0828 9.5394 5.1962 10.3923 4.3589
H 23 1.0812 2.1829 1.4155 3.1512 2.4059 3.8918
H 24 1.5968 1.4155 2.1829 2.4059 3.1512 3.1022
H 25 2.1829 1.0812 3.1512 1.4155 3.8917 2.4060
H 26 1.4156 1.5967 2.4060 2.1828 3.1022 3.1512
H 27 2.4060 0.6199 3.1022 1.5967 4.0507 2.1829
H 28 3.1512 0.6199 3.8917 1.0812 4.8281 1.4156
H 29 0.6200 2.4059 1.5968 3.1021 2.1829 4.0507
H 30 0.6199 3.1512 1.0812 3.8917 1.4155 4.8282
H 31 1.5967 3.8917 0.6199 4.8281 1.0812 5.6148
H 32 1.0812 3.1022 0.6199 4.0507 1.5967 4.8211
H 33 3.8918 1.5968 4.8282 0.6200 5.6148 1.0812
H 34 3.1022 1.0812 4.0507 0.6199 4.8210 1.5968
H 35 1.4155 4.0507 1.0812 4.8210 0.6199 5.7470
H 36 2.1828 4.8281 1.5967 5.6147 0.6199 6.5338
H 37 4.0507 1.4155 4.8210 1.0812 5.7469 0.6200
H 38 4.8282 2.1829 5.6148 1.5968 6.5338 0.6199
H 39 5.6148 3.1512 6.5338 2.1829 7.3421 1.5967
H 40 4.8211 2.4060 5.7470 1.4156 6.5469 1.0812
H 41 3.1512 5.6148 2.1829 6.5338 1.5968 7.3422
H 42 2.4059 4.8210 1.4155 5.7469 1.0812 6.5469
H 43 3.1021 5.7469 2.4059 6.5468 1.4155 7.4597
H 44 3.8917 6.5338 3.1512 7.3421 2.1829 8.2506
H 45 5.7470 3.1022 6.5469 2.4060 7.4597 1.4155
H 46 6.5338 3.8917 7.3421 3.1512 8.2505 2.1828
H 47 4.8281 7.3421 3.8917 8.2505 3.1512 9.0712
H 48 4.0507 6.5469 3.1022 7.4597 2.4060 8.2754
H 49 7.3422 4.8282 8.2506 3.8918 9.0712 3.1512
H 50 6.5469 4.0507 7.4597 3.1022 8.2753 2.4059
H 51 4.8210 7.4597 4.0507 8.2753 3.1022 9.1797
H 52 5.6147 8.2505 4.8281 9.0711 3.8917 9.9726
H 53 7.4597 4.8210 8.2753 4.0507 9.1796 3.1021
H 54 8.2506 5.6148 9.0712 4.8282 9.9726 3.8917
H 55 10.0651 7.4716 10.9337 6.6019 11.7968 5.7415
H 56 7.4715 10.0650 6.6018 10.9336 5.7415 11.7968
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 7.8102 0.0000
C 15 8.6602 1.0000 0.0000
C 16 1.0001 8.6603 9.5394 0.0000
C 17 1.7321 9.5394 10.3923 1.0000 0.0000
C 18 9.5393 1.7320 1.0000 10.3923 11.2694 0.0000
C 19 2.6458 10.3923 11.2694 1.7320 1.0000 12.1243
C 20 10.3923 2.6458 1.7321 11.2695 12.1244 1.0001
C 21 3.4641 11.2694 12.1243 2.6457 1.7320 12.9999
C 22 11.2694 3.4641 2.6458 12.1244 13.0000 1.7321
H 23 3.1021 4.8282 5.6148 4.0507 4.8210 6.5338
H 24 3.8917 4.0507 4.8210 4.8282 5.6148 5.7469
H 25 4.8281 3.1022 4.0507 5.6148 6.5338 4.8210
H 26 4.0507 3.8917 4.8281 4.8211 5.7470 5.6147
H 27 4.8210 3.1512 3.8917 5.7470 6.5469 4.8281
H 28 5.6147 2.4060 3.1022 6.5338 7.3421 4.0507
H 29 3.1512 4.8210 5.7469 3.8918 4.8282 6.5468
H 30 2.4059 5.6148 6.5338 3.1022 4.0507 7.3421
H 31 1.4155 6.5338 7.3421 2.4060 3.1022 8.2505
H 32 2.1828 5.7470 6.5469 3.1512 3.8917 7.4597
H 33 6.5338 1.4155 2.4059 7.3422 8.2506 3.1021
H 34 5.7469 2.1829 3.1512 6.5469 7.4597 3.8917
H 35 1.5967 6.5469 7.4597 2.1829 3.1512 8.2753
H 36 1.0812 7.3421 8.2505 1.4156 2.4060 9.0711
H 37 6.5468 1.5968 2.1829 7.4597 8.2753 3.1512
H 38 7.3421 1.0812 1.4155 8.2506 9.0712 2.4059
H 39 8.2505 0.6199 1.0812 9.0712 9.9726 1.4155
H 40 7.4597 0.6199 1.5967 8.2754 9.1797 2.1828
H 41 0.6200 8.2506 9.0712 1.0812 1.4155 9.9726
H 42 0.6199 7.4597 8.2753 1.5968 2.1829 9.1796
H 43 1.0812 8.2753 9.1796 0.6200 1.5968 10.0050
H 44 1.5968 9.0712 9.9726 0.6199 1.0812 10.8012
H 45 8.2753 1.0812 0.6199 9.1797 10.0051 1.5967
H 46 9.0711 1.5967 0.6199 9.9726 10.8012 1.0812
H 47 2.1829 9.9726 10.8012 1.5967 0.6199 11.6975
H 48 1.4156 9.1797 10.0051 1.0812 0.6199 10.9035
H 49 9.9726 2.1829 1.5968 10.8013 11.6976 0.6200
H 50 9.1796 1.4155 1.0812 10.0051 10.9035 0.6199
H 51 2.4060 10.0051 10.9035 1.4155 1.0812 11.7354
H 52 3.1512 10.8012 11.6975 2.1828 1.5967 12.5318
H 53 10.0050 2.4059 1.4155 10.9035 11.7354 1.0812
H 54 10.8012 3.1512 2.1829 11.6976 12.5319 1.5968
H 55 12.6651 4.8708 4.0131 13.5287 14.3967 3.1409
H 56 4.8708 12.6651 13.5286 4.0130 3.1408 14.3966
C 19 C 20 C 21 C 22 H 23 H 24
------------------------------------------------------------------
C 19 0.0000
C 20 13.0000 0.0000
C 21 1.0000 13.8564 0.0000
C 22 13.8564 1.0000 14.7309 0.0000
H 23 5.7469 7.3422 6.5468 8.2506 0.0000
H 24 6.5338 6.5469 7.3421 7.4597 0.7971 0.0000
H 25 7.3421 5.7470 8.2505 6.5469 2.2063 1.6887
H 26 6.5469 6.5338 7.4597 7.3421 1.6888 1.4514
H 27 7.4597 5.6148 8.2753 6.5338 1.7321 0.9350
H 28 8.2505 4.8211 9.0711 5.7470 2.5291 1.7320
H 29 5.6148 7.4597 6.5338 8.2753 1.4514 1.6887
H 30 4.8210 8.2506 5.7469 9.0712 1.6887 2.2063
H 31 4.0507 9.0712 4.8210 9.9726 1.7320 2.5291
H 32 4.8281 8.2754 5.6147 9.1797 0.9350 1.7321
H 33 9.0712 4.0507 9.9726 4.8210 3.6918 2.9752
H 34 8.2753 4.8282 9.1796 5.6148 2.9752 2.3120
H 35 3.8917 9.1797 4.8281 10.0051 2.3120 2.9752
H 36 3.1022 9.9726 4.0507 10.8012 2.9752 3.6917
H 37 9.1796 3.8918 10.0050 4.8282 3.4641 2.6670
H 38 9.9726 3.1022 10.8012 4.0507 4.2612 3.4641
H 39 10.8012 2.4060 11.6975 3.1022 5.3282 4.5664
H 40 10.0051 3.1512 10.9035 3.8917 4.5665 3.8190
H 41 2.4059 10.8013 3.1021 11.6976 3.4641 4.2612
H 42 3.1512 10.0051 3.8917 10.9035 2.6670 3.4641
H 43 2.1829 10.9035 3.1512 11.7354 3.8189 4.5664
H 44 1.4155 11.6976 2.4059 12.5319 4.5664 5.3282
H 45 10.9035 2.1829 11.7354 3.1512 5.1962 4.3991
H 46 11.6975 1.4156 12.5318 2.4060 5.9932 5.1961
H 47 1.0812 12.5319 1.4155 13.4243 5.1961 5.9932
H 48 1.5967 11.7355 2.1828 12.6296 4.3991 5.1962
H 49 12.5319 1.0812 13.4243 1.4155 7.0108 6.2332
H 50 11.7354 1.5968 12.6295 2.1829 6.2332 5.4611
H 51 0.6199 12.6296 1.5967 13.4663 5.4611 6.2332
H 52 0.6199 13.4243 1.0812 14.2628 6.2331 7.0107
H 53 12.6295 0.6200 13.4662 1.5968 6.9282 6.1311
H 54 13.4243 0.6199 14.2628 1.0812 7.7253 6.9282
H 55 15.2606 2.2901 16.1284 1.4158 9.6278 8.8336
H 56 2.2901 15.2606 1.4158 16.1284 7.9604 8.7550
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.7970 0.0000
H 27 1.4514 1.6887 0.0000
H 28 1.6887 2.2062 0.7970 0.0000
H 29 1.7320 0.9350 2.3120 2.9752 0.0000
H 30 2.5291 1.7321 2.9752 3.6917 0.7971 0.0000
H 31 3.6917 2.9752 3.4641 4.2611 2.2063 1.6887
H 32 2.9752 2.3121 2.6671 3.4641 1.6888 1.4514
H 33 1.7321 2.5291 2.2063 1.6888 3.4641 4.2612
H 34 0.9350 1.7320 1.6887 1.4514 2.6670 3.4641
H 35 3.4641 2.6671 3.8190 4.5664 1.7321 0.9350
H 36 4.2611 3.4641 4.5664 5.3281 2.5291 1.7320
H 37 2.3120 2.9752 1.7320 0.9350 3.8189 4.5664
H 38 2.9752 3.6917 2.5291 1.7321 4.5664 5.3282
H 39 3.4641 4.2611 3.6917 2.9752 5.1961 5.9932
H 40 2.6671 3.4641 2.9752 2.3121 4.3991 5.1962
H 41 5.3282 4.5665 5.1962 5.9932 3.6918 2.9752
H 42 4.5664 3.8190 4.3991 5.1961 2.9752 2.3120
H 43 5.1961 4.3991 5.4611 6.2331 3.4641 2.6670
H 44 5.9932 5.1962 6.2332 7.0107 4.2612 3.4641
H 45 3.8190 4.5664 3.4641 2.6671 5.4611 6.2332
H 46 4.5664 5.3281 4.2611 3.4641 6.2331 7.0107
H 47 7.0107 6.2332 6.9282 7.7252 5.3282 4.5664
H 48 6.2332 5.4612 6.1312 6.9282 4.5665 3.8190
H 49 5.1962 5.9932 5.3282 4.5665 6.9282 7.7253
H 50 4.3991 5.1961 4.5664 3.8190 6.1311 6.9282
H 51 6.9282 6.1312 7.1458 7.9279 5.1962 4.3991
H 52 7.7252 6.9282 7.9279 8.7127 5.9932 5.1961
H 53 5.4611 6.2331 5.1961 4.3991 7.1457 7.9279
H 54 6.2332 7.0107 5.9932 5.1962 7.9279 8.7128
H 55 7.9605 8.7550 7.9028 7.1102 9.6875 10.4829
H 56 9.6277 8.8336 9.6875 10.4828 7.9028 7.1101
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.7970 0.0000
H 33 5.3282 4.5665 0.0000
H 34 4.5664 3.8190 0.7971 0.0000
H 35 1.4514 1.6887 5.1962 4.3991 0.0000
H 36 1.6887 2.2062 5.9932 5.1961 0.7970 0.0000
H 37 5.1961 4.3991 1.4514 1.6887 5.4611 6.2331
H 38 5.9932 5.1962 1.6887 2.2063 6.2332 7.0107
H 39 7.0107 6.2332 1.7320 2.5291 6.9282 7.7252
H 40 6.2332 5.4612 0.9350 1.7321 6.1312 6.9282
H 41 1.7321 2.5291 7.0108 6.2332 2.2063 1.6888
H 42 0.9350 1.7320 6.2332 5.4611 1.6887 1.4514
H 43 2.3120 2.9752 6.9282 6.1311 1.7320 0.9350
H 44 2.9752 3.6917 7.7253 6.9282 2.5291 1.7321
H 45 6.9282 6.1312 2.3120 2.9752 7.1458 7.9279
H 46 7.7252 6.9282 2.9752 3.6917 7.9279 8.7127
H 47 3.4641 4.2611 8.7128 7.9279 3.6917 2.9752
H 48 2.6671 3.4641 7.9280 7.1458 2.9752 2.3121
H 49 8.7128 7.9280 3.4641 4.2612 8.6603 9.4573
H 50 7.9279 7.1458 2.6670 3.4641 7.8632 8.6602
H 51 3.8190 4.5664 8.6603 7.8632 3.4641 2.6671
H 52 4.5664 5.3281 9.4573 8.6602 4.2611 3.4641
H 53 8.6602 7.8632 3.8189 4.5664 8.8488 9.6359
H 54 9.4573 8.6603 4.5664 5.3282 9.6360 10.4246
H 55 11.3550 10.5600 6.2361 7.0292 11.4162 12.2119
H 56 6.2361 7.0291 11.3550 10.5599 6.1816 5.3920
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7971 0.0000
H 39 2.2063 1.6887 0.0000
H 40 1.6888 1.4514 0.7970 0.0000
H 41 6.9282 7.7253 8.7128 7.9280 0.0000
H 42 6.1311 6.9282 7.9279 7.1458 0.7971 0.0000
H 43 7.1457 7.9279 8.6602 7.8632 1.4514 1.6887
H 44 7.9279 8.7128 9.4573 8.6603 1.6887 2.2063
H 45 1.7321 0.9350 1.4514 1.6887 8.6603 7.8632
H 46 2.5291 1.7320 1.6887 2.2062 9.4573 8.6602
H 47 8.6602 9.4573 10.4246 9.6360 1.7320 2.5291
H 48 7.8632 8.6603 9.6360 8.8489 0.9350 1.7321
H 49 3.6918 2.9752 1.7321 2.5291 10.4247 9.6360
H 50 2.9752 2.3120 0.9350 1.7320 9.6360 8.8488
H 51 8.8488 9.6360 10.3923 9.5953 2.3120 2.9752
H 52 9.6359 10.4246 11.1893 10.3923 2.9752 3.6917
H 53 3.4641 2.6670 2.3120 2.9752 10.3923 9.5952
H 54 4.2612 3.4641 2.9752 3.6917 11.1894 10.3923
H 55 6.1817 5.3920 4.5178 5.3074 13.0835 12.2879
H 56 11.4161 12.2119 13.0834 12.2879 4.5177 5.3074
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7971 0.0000
H 45 8.8488 9.6360 0.0000
H 46 9.6359 10.4246 0.7970 0.0000
H 47 2.2063 1.6887 10.3923 11.1893 0.0000
H 48 1.6888 1.4514 9.5953 10.3923 0.7970 0.0000
H 49 10.3923 11.1894 2.2063 1.6888 12.1423 11.3514
H 50 9.5952 10.3923 1.6887 1.4514 11.3513 10.5613
H 51 1.7321 0.9350 10.5613 11.3513 1.4514 1.6887
H 52 2.5291 1.7320 11.3513 12.1422 1.6887 2.2062
H 53 10.5612 11.3513 1.7320 0.9350 12.1243 11.3273
H 54 11.3513 12.1423 2.5291 1.7321 12.9214 12.1244
H 55 13.1456 13.9418 4.4691 3.6871 14.8127 14.0169
H 56 4.4691 3.6870 13.1456 13.9417 2.8161 3.5955
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.7971 0.0000
H 51 12.1244 11.3273 0.0000
H 52 12.9214 12.1243 0.7970 0.0000
H 53 1.4514 1.6887 12.2792 13.0710 0.0000
H 54 1.6887 2.2063 13.0711 13.8634 0.7971 0.0000
H 55 2.8161 3.5956 14.8758 15.6720 2.7807 2.0285
H 56 14.8127 14.0168 2.7806 2.0285 14.8757 15.6720
H 55 H 56
----------------------
H 55 0.0000
H 56 17.5288 0.0000
ATOMIC CHARGES
O 1 -0.4806105319
O 2 -0.4806105319
O 3 -0.2510215989
O 4 -0.2510215989
C 5 -0.0530569051
C 6 -0.0530569051
C 7 -0.0530569051
C 8 -0.0530569051
C 9 -0.0530569046
C 10 -0.0530569046
C 11 -0.0530567752
C 12 -0.0530567752
C 13 -0.0530448905
C 14 -0.0530448905
C 15 -0.0525588801
C 16 -0.0525588801
C 17 -0.0429852347
C 18 -0.0429852347
C 19 0.0447772446
C 20 0.0447772446
C 21 0.3046920436
C 22 0.3046920436
H 23 0.0265284525
H 24 0.0265284525
H 25 0.0265284525
H 26 0.0265284525
H 27 0.0265284525
H 28 0.0265284525
H 29 0.0265284525
H 30 0.0265284525
H 31 0.0265284525
H 32 0.0265284525
H 33 0.0265284525
H 34 0.0265284525
H 35 0.0265284530
H 36 0.0265284530
H 37 0.0265284530
H 38 0.0265284530
H 39 0.0265285775
H 40 0.0265285775
H 41 0.0265285775
H 42 0.0265285775
H 43 0.0265402833
H 44 0.0265402833
H 45 0.0265402833
H 46 0.0265402833
H 47 0.0270402031
H 48 0.0270402031
H 49 0.0270402031
H 50 0.0270402031
H 51 0.0377412197
H 52 0.0377412197
H 53 0.0377412197
H 54 0.0377412197
H 55 0.2950511493
H 56 0.2950511493
BOND ANGLES
55 1 22 HO O3 C2 120.002
22 1 55 C2 O3 HO 120.002
56 2 21 HO O3 C2 120.000
21 2 56 C2 O3 HO 120.000
7 5 6 C3 C3 C3 120.001
5 6 8 C3 C3 C3 119.999
5 6 25 C3 C3 HC 160.002
5 6 26 C3 C3 HC 80.000
23 5 6 HC C3 C3 160.009
5 6 8 C3 C3 C3 119.999
5 6 25 C3 C3 HC 160.002
5 6 26 C3 C3 HC 80.000
24 5 6 HC C3 C3 80.000
5 6 8 C3 C3 C3 119.999
5 6 25 C3 C3 HC 160.002
5 6 26 C3 C3 HC 80.000
6 5 7 C3 C3 C3 120.001
5 7 9 C3 C3 C3 120.001
5 7 29 C3 C3 HC 79.990
5 7 30 C3 C3 HC 159.999
23 5 7 HC C3 C3 79.990
5 7 9 C3 C3 C3 120.001
5 7 29 C3 C3 HC 79.990
5 7 30 C3 C3 HC 159.999
24 5 7 HC C3 C3 159.999
5 7 9 C3 C3 C3 120.001
5 7 29 C3 C3 HC 79.990
5 7 30 C3 C3 HC 159.999
6 5 23 C3 C3 HC 160.009
7 5 23 C3 C3 HC 79.990
24 5 23 HC C3 HC 80.009
6 5 24 C3 C3 HC 80.000
7 5 24 C3 C3 HC 159.999
23 5 24 HC C3 HC 80.009
25 6 8 HC C3 C3 80.000
6 8 10 C3 C3 C3 119.999
6 8 27 C3 C3 HC 80.000
6 8 28 C3 C3 HC 160.002
26 6 8 HC C3 C3 160.002
6 8 10 C3 C3 C3 119.999
6 8 27 C3 C3 HC 80.000
6 8 28 C3 C3 HC 160.002
8 6 25 C3 C3 HC 80.000
26 6 25 HC C3 HC 80.002
8 6 26 C3 C3 HC 160.002
25 6 26 HC C3 HC 80.002
29 7 9 HC C3 C3 160.009
7 9 11 C3 C3 C3 119.999
7 9 31 C3 C3 HC 160.002
7 9 32 C3 C3 HC 80.000
30 7 9 HC C3 C3 80.000
7 9 11 C3 C3 C3 119.999
7 9 31 C3 C3 HC 160.002
7 9 32 C3 C3 HC 80.000
9 7 29 C3 C3 HC 160.009
30 7 29 HC C3 HC 80.009
9 7 30 C3 C3 HC 80.000
29 7 30 HC C3 HC 80.009
27 8 10 HC C3 C3 160.002
8 10 12 C3 C3 C3 120.001
8 10 33 C3 C3 HC 160.009
8 10 34 C3 C3 HC 80.000
28 8 10 HC C3 C3 80.000
8 10 12 C3 C3 C3 120.001
8 10 33 C3 C3 HC 160.009
8 10 34 C3 C3 HC 80.000
10 8 27 C3 C3 HC 160.002
28 8 27 HC C3 HC 80.002
10 8 28 C3 C3 HC 80.000
27 8 28 HC C3 HC 80.002
31 9 11 HC C3 C3 80.000
9 11 13 C3 C3 C3 119.999
9 11 35 C3 C3 HC 80.000
9 11 36 C3 C3 HC 160.002
32 9 11 HC C3 C3 160.002
9 11 13 C3 C3 C3 119.999
9 11 35 C3 C3 HC 80.000
9 11 36 C3 C3 HC 160.002
11 9 31 C3 C3 HC 80.000
32 9 31 HC C3 HC 80.002
11 9 32 C3 C3 HC 160.002
31 9 32 HC C3 HC 80.002
33 10 12 HC C3 C3 79.990
10 12 14 C3 C3 C3 120.001
10 12 37 C3 C3 HC 79.990
10 12 38 C3 C3 HC 159.999
34 10 12 HC C3 C3 159.999
10 12 14 C3 C3 C3 120.001
10 12 37 C3 C3 HC 79.990
10 12 38 C3 C3 HC 159.999
12 10 33 C3 C3 HC 79.990
34 10 33 HC C3 HC 80.009
12 10 34 C3 C3 HC 159.999
33 10 34 HC C3 HC 80.009
35 11 13 HC C3 C3 160.002
11 13 16 C3 C3 C3 120.001
11 13 41 C3 C3 HC 160.009
11 13 42 C3 C3 HC 80.000
36 11 13 HC C3 C3 80.000
11 13 16 C3 C3 C3 120.001
11 13 41 C3 C3 HC 160.009
11 13 42 C3 C3 HC 80.000
13 11 35 C3 C3 HC 160.002
36 11 35 HC C3 HC 80.002
13 11 36 C3 C3 HC 80.000
35 11 36 HC C3 HC 80.002
37 12 14 HC C3 C3 160.009
12 14 15 C3 C3 C3 119.999
12 14 39 C3 C3 HC 160.002
12 14 40 C3 C3 HC 80.000
38 12 14 HC C3 C3 80.000
12 14 15 C3 C3 C3 119.999
12 14 39 C3 C3 HC 160.002
12 14 40 C3 C3 HC 80.000
14 12 37 C3 C3 HC 160.009
38 12 37 HC C3 HC 80.009
14 12 38 C3 C3 HC 80.000
37 12 38 HC C3 HC 80.009
41 13 16 HC C3 C3 79.990
13 16 17 C3 C3 C3 120.001
13 16 43 C3 C3 HC 79.990
13 16 44 C3 C3 HC 159.999
42 13 16 HC C3 C3 159.999
13 16 17 C3 C3 C3 120.001
13 16 43 C3 C3 HC 79.990
13 16 44 C3 C3 HC 159.999
16 13 41 C3 C3 HC 79.990
42 13 41 HC C3 HC 80.009
16 13 42 C3 C3 HC 159.999
41 13 42 HC C3 HC 80.009
39 14 15 HC C3 C3 80.000
14 15 18 C3 C3 C3 119.999
14 15 45 C3 C3 HC 80.000
14 15 46 C3 C3 HC 160.002
40 14 15 HC C3 C3 160.002
14 15 18 C3 C3 C3 119.999
14 15 45 C3 C3 HC 80.000
14 15 46 C3 C3 HC 160.002
15 14 39 C3 C3 HC 80.000
40 14 39 HC C3 HC 80.002
15 14 40 C3 C3 HC 160.002
39 14 40 HC C3 HC 80.002
45 15 18 HC C3 C3 160.002
15 18 20 C3 C3 C3 120.001
15 18 49 C3 C3 HC 160.009
15 18 50 C3 C3 HC 80.000
46 15 18 HC C3 C3 80.000
15 18 20 C3 C3 C3 120.001
15 18 49 C3 C3 HC 160.009
15 18 50 C3 C3 HC 80.000
18 15 45 C3 C3 HC 160.002
46 15 45 HC C3 HC 80.002
18 15 46 C3 C3 HC 80.000
45 15 46 HC C3 HC 80.002
43 16 17 HC C3 C3 160.009
16 17 19 C3 C3 C3 119.999
16 17 47 C3 C3 HC 160.002
16 17 48 C3 C3 HC 80.000
44 16 17 HC C3 C3 80.000
16 17 19 C3 C3 C3 119.999
16 17 47 C3 C3 HC 160.002
16 17 48 C3 C3 HC 80.000
17 16 43 C3 C3 HC 160.009
44 16 43 HC C3 HC 80.009
17 16 44 C3 C3 HC 80.000
43 16 44 HC C3 HC 80.009
47 17 19 HC C3 C3 80.000
17 19 21 C3 C3 C2 119.999
17 19 51 C3 C3 HC 80.000
17 19 52 C3 C3 HC 160.002
48 17 19 HC C3 C3 160.002
17 19 21 C3 C3 C2 119.999
17 19 51 C3 C3 HC 80.000
17 19 52 C3 C3 HC 160.002
19 17 47 C3 C3 HC 80.000
48 17 47 HC C3 HC 80.002
19 17 48 C3 C3 HC 160.002
47 17 48 HC C3 HC 80.002
49 18 20 HC C3 C3 79.990
18 20 22 C3 C3 C2 120.001
18 20 53 C3 C3 HC 79.990
18 20 54 C3 C3 HC 159.999
50 18 20 HC C3 C3 159.999
18 20 22 C3 C3 C2 120.001
18 20 53 C3 C3 HC 79.990
18 20 54 C3 C3 HC 159.999
20 18 49 C3 C3 HC 79.990
50 18 49 HC C3 HC 80.009
20 18 50 C3 C3 HC 159.999
49 18 50 HC C3 HC 80.009
51 19 21 HC C3 C2 160.002
52 19 21 HC C3 C2 80.000
21 19 51 C2 C3 HC 160.002
52 19 51 HC C3 HC 80.002
21 19 52 C2 C3 HC 80.000
51 19 52 HC C3 HC 80.002
53 20 22 HC C3 C2 160.009
54 20 22 HC C3 C2 80.000
22 20 53 C2 C3 HC 160.009
54 20 53 HC C3 HC 80.009
22 20 54 C2 C3 HC 80.000
53 20 54 HC C3 HC 80.009
TORSION ANGLES
55 1 22 3 0.026
55 1 22 20 179.974
56 2 21 4 0.026
56 2 21 19 179.974
7 5 6 8 179.974
7 5 6 25 0.026
7 5 6 26 0.026
23 5 6 8 0.026
23 5 6 25 179.974
23 5 6 26 179.974
24 5 6 8 0.026
24 5 6 25 179.974
24 5 6 26 179.974
6 5 7 9 179.974
6 5 7 29 0.026
6 5 7 30 0.026
23 5 7 9 0.026
23 5 7 29 179.974
23 5 7 30 179.974
24 5 7 9 0.026
24 5 7 29 179.974
24 5 7 30 179.974
5 6 8 10 179.974
5 6 8 27 0.026
5 6 8 28 0.026
25 6 8 10 0.026
25 6 8 27 179.974
25 6 8 28 179.974
26 6 8 10 0.026
26 6 8 27 179.974
26 6 8 28 179.974
5 7 9 11 179.974
5 7 9 31 0.026
5 7 9 32 0.026
29 7 9 11 0.026
29 7 9 31 179.974
29 7 9 32 179.974
30 7 9 11 0.026
30 7 9 31 179.974
30 7 9 32 179.974
6 8 10 12 179.974
6 8 10 33 0.026
6 8 10 34 0.026
27 8 10 12 0.026
27 8 10 33 179.974
27 8 10 34 179.974
28 8 10 12 0.026
28 8 10 33 179.974
28 8 10 34 179.974
7 9 11 13 179.974
7 9 11 35 0.026
7 9 11 36 0.026
31 9 11 13 0.026
31 9 11 35 179.974
31 9 11 36 179.974
32 9 11 13 0.026
32 9 11 35 179.974
32 9 11 36 179.974
8 10 12 14 179.974
8 10 12 37 0.026
8 10 12 38 0.026
33 10 12 14 0.026
33 10 12 37 179.974
33 10 12 38 179.974
34 10 12 14 0.026
34 10 12 37 179.974
34 10 12 38 179.974
9 11 13 16 179.974
9 11 13 41 0.026
9 11 13 42 0.026
35 11 13 16 0.026
35 11 13 41 179.974
35 11 13 42 179.974
36 11 13 16 0.026
36 11 13 41 179.974
36 11 13 42 179.974
10 12 14 15 179.974
10 12 14 39 0.026
10 12 14 40 0.026
37 12 14 15 0.026
37 12 14 39 179.974
37 12 14 40 179.974
38 12 14 15 0.026
38 12 14 39 179.974
38 12 14 40 179.974
11 13 16 17 179.974
11 13 16 43 0.026
11 13 16 44 0.026
41 13 16 17 0.026
41 13 16 43 179.974
41 13 16 44 179.974
42 13 16 17 0.026
42 13 16 43 179.974
42 13 16 44 179.974
12 14 15 18 179.974
12 14 15 45 0.026
12 14 15 46 0.026
39 14 15 18 0.026
39 14 15 45 179.974
39 14 15 46 179.974
40 14 15 18 0.026
40 14 15 45 179.974
40 14 15 46 179.974
14 15 18 20 179.974
14 15 18 49 0.026
14 15 18 50 0.026
45 15 18 20 0.026
45 15 18 49 179.974
45 15 18 50 179.974
46 15 18 20 0.026
46 15 18 49 179.974
46 15 18 50 179.974
13 16 17 19 179.974
13 16 17 47 0.026
13 16 17 48 0.026
43 16 17 19 0.026
43 16 17 47 179.974
43 16 17 48 179.974
44 16 17 19 0.026
44 16 17 47 179.974
44 16 17 48 179.974
16 17 19 21 179.974
16 17 19 51 0.026
16 17 19 52 0.026
47 17 19 21 0.026
47 17 19 51 179.974
47 17 19 52 179.974
48 17 19 21 0.026
48 17 19 51 179.974
48 17 19 52 179.974
15 18 20 22 179.974
15 18 20 53 0.026
15 18 20 54 0.026
49 18 20 22 0.026
49 18 20 53 179.974
49 18 20 54 179.974
50 18 20 22 0.026
50 18 20 53 179.974
50 18 20 54 179.974
17 19 21 2 179.974
17 19 21 4 0.026
51 19 21 2 0.026
51 19 21 4 179.974
52 19 21 2 0.026
52 19 21 4 179.974
18 20 22 1 179.974
18 20 22 3 0.026
53 20 22 1 0.026
53 20 22 3 179.974
54 20 22 1 0.026
54 20 22 3 179.974
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