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Lacidipine |
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ID: API-28910 CAS:103890-78-4 Supplier:APIchem SMILES:O(C(=O)C1=C(NC(=C(C1c1c(cccc1)/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)C)CC ChemMol.com FORMULA: C26H33NO6
MASS: 455.5433
EXACT MASS: 455.2307878
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
O 1 0.0000
O 2 5.1962 0.0000
O 3 5.0000 7.2111 0.0000
O 4 1.0000 5.2915 4.0000 0.0000
O 5 4.5826 1.7321 5.5677 4.3589 0.0000
O 6 3.6055 7.0000 1.7320 2.6457 5.5677 0.0000
N 7 3.0000 3.0000 7.0000 3.6056 3.4641 6.0828
C 8 2.6458 2.6458 5.1962 2.6458 2.0000 4.5826
C 9 1.7320 3.4642 5.2915 2.0000 3.0000 4.3589
C 10 3.4641 1.7321 6.0828 3.6055 1.7320 5.5677
C 11 3.0000 3.0000 4.3589 2.6458 1.7320 4.0000
C 12 2.0000 3.6056 6.2450 2.6457 3.6056 5.1961
C 13 3.6055 2.0000 6.9282 4.0000 2.6457 6.2450
C 14 2.6457 4.0001 3.4641 2.0000 2.6458 2.9999
C 15 4.0000 2.6458 4.5826 3.6055 1.0000 4.5826
C 16 1.0000 4.3590 4.5826 1.0000 3.6055 3.4641
C 17 4.3589 1.0001 6.2450 4.3589 1.0000 6.0000
C 18 4.5826 1.7321 7.8102 5.0000 3.0000 7.2111
C 19 1.7320 4.5826 6.5574 2.6457 4.5826 5.2915
C 20 3.4641 4.5827 2.6457 2.6457 3.0000 2.6457
C 21 4.5826 3.4641 4.0000 4.0000 1.7320 4.3589
C 22 2.6457 5.0001 2.6457 1.7320 3.6055 2.0000
C 23 4.3589 4.3589 3.0000 3.6056 2.6457 3.4641
C 24 5.5678 8.1854 1.0000 4.5826 6.5574 2.0000
C 25 3.6055 5.5678 1.7320 2.6457 4.0000 1.7320
C 26 6.2450 9.1652 2.0000 5.2915 7.5499 2.6458
C 27 6.3765 8.4536 1.4142 5.3785 6.7625 2.9093
C 28 4.8311 8.0335 1.4142 3.8823 6.5013 1.2393
C 29 1.0000 5.2915 6.0000 2.0000 5.0000 4.5826
C 30 6.0828 1.0000 7.5499 6.0828 2.0000 7.5498
C 31 4.0000 6.5575 1.0000 3.0000 5.0000 1.0000
C 32 6.9282 1.7320 8.5440 7.0000 3.0000 8.5440
C 33 1.7320 6.2450 6.5574 2.6457 6.0000 5.0000
H 34 2.2146 3.2380 4.6695 2.0698 2.3716 3.9754
H 35 3.3533 3.3533 7.5792 4.0601 4.0130 6.6018
H 36 4.3433 2.0699 5.1927 4.0601 0.3800 5.1927
H 37 2.3521 4.5068 7.1346 3.2567 4.7391 5.9015
H 38 1.8397 5.1928 6.8179 2.8292 5.1927 5.4428
H 39 1.1121 4.7391 5.9890 2.0403 4.5067 4.6842
H 40 4.7390 1.1121 7.5557 5.0383 2.4825 7.0878
H 41 5.1928 1.8397 8.3705 5.6200 3.3533 7.8144
H 42 4.5067 2.3521 8.1044 5.0383 3.5506 7.3846
H 43 3.5191 5.1928 2.0699 2.6008 3.6200 2.0698
H 44 5.1927 3.5192 4.3433 4.6200 1.8397 4.8707
H 45 2.2146 5.3371 2.8292 1.2347 4.0601 1.7732
H 46 4.8708 4.8708 2.7431 4.0601 3.1407 3.5191
H 47 4.0601 5.3763 1.8397 3.1408 3.7288 2.2901
H 48 5.8322 9.0685 2.0939 4.9080 7.5040 2.2884
H 49 6.7056 9.7747 2.6200 5.7745 8.1660 3.1408
H 50 6.6898 9.3023 2.0939 5.7166 7.6458 3.0874
H 51 6.7368 9.0426 1.9038 5.7474 7.3605 3.1762
H 52 6.9032 8.6739 1.9038 5.9033 6.9592 3.4981
H 53 6.0584 7.8695 1.0697 5.0589 6.1690 2.7583
H 54 4.4028 7.4163 1.0698 3.4258 5.8815 0.8248
H 55 4.4266 8.0008 1.9038 3.5214 6.5435 1.0062
H 56 5.2976 8.6511 1.9038 4.3791 7.1213 1.7778
H 57 5.7469 1.0812 6.9482 5.6637 1.4332 7.0008
H 58 6.5338 1.5967 7.6120 6.4607 2.1944 7.7496
H 59 1.0813 4.6716 5.9240 1.9885 4.4225 4.6340
H 60 1.5967 5.2294 6.5860 2.5913 5.1440 5.1957
H 61 2.1115 6.1022 7.0589 3.0875 6.0319 5.5457
H 62 2.2901 6.8429 6.9530 3.1408 6.6200 5.3371
H 63 1.5200 6.4446 6.0780 2.2884 6.0319 4.4739
H 64 7.2581 2.1114 8.5036 7.2530 3.0634 8.6289
H 65 7.4715 2.2900 9.1610 7.5792 3.6200 9.1610
H 66 6.6399 1.5200 8.6289 6.7943 3.0634 8.5035
N 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
C 8 2.0000 0.0000
C 9 1.7321 1.0001 0.0000
C 10 1.7320 1.0000 1.7321 0.0000
C 11 3.0000 1.0000 1.7321 1.7320 0.0000
C 12 1.0001 1.7321 1.0000 2.0000 2.6458 0.0000
C 13 1.0000 1.7320 2.0000 1.0000 2.6457 1.7321
C 14 3.6056 1.7321 2.0000 2.6458 1.0001 3.0000
C 15 3.6055 1.7320 2.6458 2.0000 1.0000 3.4641
C 16 2.6458 1.7321 1.0000 2.6458 2.0000 1.7320
C 17 2.6457 1.7320 2.6458 1.0000 2.0000 3.0000
C 18 1.7320 2.6457 3.0000 1.7320 3.4641 2.6458
C 19 1.7321 2.6458 1.7320 3.0000 3.4641 1.0000
C 20 4.5826 2.6458 3.0000 3.4641 1.7321 4.0000
C 21 4.5826 2.6457 3.4641 3.0000 1.7320 4.3589
C 22 4.3589 2.6458 2.6457 3.6056 2.0000 3.6055
C 23 5.0000 3.0000 3.6056 3.6055 2.0000 4.5826
C 24 7.8102 6.0828 6.0827 7.0000 5.2915 7.0000
C 25 5.2915 3.4641 3.6055 4.3589 2.6458 4.5826
C 26 8.6603 7.0000 6.9282 7.9373 6.2450 7.8102
C 27 8.4059 6.5724 6.7028 7.4294 5.6977 7.6590
C 28 7.3034 5.7275 5.5742 6.6936 5.0533 6.4296
C 29 2.6458 3.0000 2.0000 3.6055 3.6056 1.7320
C 30 4.0000 3.4641 4.3590 2.6458 3.6055 4.5826
C 31 6.0828 4.3589 4.3589 5.2915 3.6056 5.2915
C 32 4.5826 4.3589 5.1962 3.4641 4.5826 5.2915
C 33 3.4641 4.0000 2.9999 4.5826 4.5826 2.6457
H 34 2.3716 0.6201 0.8743 1.6200 0.8743 1.8397
H 35 0.6200 2.6200 2.2901 2.2901 3.6200 1.4158
H 36 3.4849 1.8396 2.8292 1.7732 1.4157 3.5192
H 37 1.5201 2.9084 2.1115 3.0635 3.8122 1.1766
H 38 2.2901 3.2380 2.2900 3.6200 4.0130 1.6199
H 39 2.1115 2.5121 1.5200 3.0634 3.1995 1.1766
H 40 2.1114 2.5121 3.0634 1.5200 3.1995 2.9083
H 41 2.2901 3.2380 3.6201 2.2901 4.0130 3.2380
H 42 1.5200 2.9083 3.0635 2.1115 3.8121 2.5121
H 43 5.0104 3.1408 3.3533 4.0130 2.2901 4.3433
H 44 5.0104 3.1407 4.0130 3.3533 2.2900 4.8708
H 45 4.3318 2.8292 2.6008 3.8242 2.3716 3.4849
H 46 5.6200 3.6200 4.2101 4.2100 2.6200 5.1927
H 47 5.4428 3.5191 3.8242 4.3318 2.6008 4.8212
H 48 8.3675 6.7943 6.6399 7.7565 6.1022 7.4843
H 49 9.2024 7.5792 7.4716 8.5255 6.8429 8.3333
H 50 8.9863 7.2530 7.2581 8.1613 6.4446 8.1703
H 51 8.8941 7.0993 7.1772 7.9775 6.2489 8.1157
H 52 8.8122 6.9313 7.1308 7.7487 6.0197 8.1027
H 53 7.9363 6.0630 6.2540 6.8935 5.1622 7.2266
H 54 6.7576 5.1350 5.0256 6.0933 4.4408 5.9080
H 55 7.0423 5.5863 5.3292 6.5731 5.0012 6.1314
H 56 7.8603 6.3253 6.1365 7.2972 5.6675 6.9674
H 57 3.9399 3.1021 4.0507 2.4059 3.1101 4.3997
H 58 4.5875 3.8917 4.8282 3.1512 3.8981 5.1245
H 59 2.0783 2.4267 1.4331 2.9898 3.1103 1.1266
H 60 2.3875 3.1671 2.1943 3.6167 3.8982 1.6278
H 61 3.1995 4.0478 3.0634 4.5067 4.7391 2.5120
H 62 4.0131 4.6201 3.6200 5.1928 5.1928 3.2380
H 63 3.8121 4.0478 3.0633 4.7390 4.5067 2.9082
H 64 5.0675 4.6402 5.5323 3.8121 4.7390 5.7167
H 65 5.0104 4.9339 5.7415 4.0130 5.1927 5.7745
H 66 4.1339 4.1517 4.9156 3.1995 4.5067 4.9081
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 3.4641 0.0000
C 15 3.0000 1.7321 0.0000
C 16 3.0000 1.7320 3.0000 0.0000
C 17 1.7320 3.0000 1.7320 3.4641 0.0000
C 18 1.0000 4.3589 3.6055 4.0000 2.0000 0.0000
C 19 2.6458 3.6055 4.3589 2.0000 4.0000 3.4641
C 20 4.3589 1.0000 2.0000 2.6457 3.6056 5.1962
C 21 4.0000 2.0000 1.0000 3.6056 2.6457 4.5826
C 22 4.3589 1.0000 2.6458 2.0000 4.0000 5.2915
C 23 4.5826 1.7321 1.7320 3.4641 3.4641 5.2915
C 24 7.8102 4.3589 5.5677 5.2915 7.2111 8.7178
C 25 5.1962 1.7320 3.0000 3.0000 4.5826 6.0828
C 26 8.7178 5.2915 6.5575 6.0828 8.1854 9.6437
C 27 8.3023 4.8439 5.8079 5.9940 7.5142 9.1612
C 28 7.4210 4.0664 5.5016 4.6981 7.0381 8.3709
C 29 3.4641 3.4641 4.5826 1.7320 4.5826 4.3589
C 30 3.0000 4.5826 3.0000 5.1962 1.7321 2.6458
C 31 6.0828 2.6457 4.0000 3.6055 5.5677 7.0000
C 32 3.6055 5.5678 4.0000 6.0828 2.6458 3.0000
C 33 4.3589 4.3589 5.5677 2.6457 5.5677 5.1961
H 34 2.2901 1.2347 1.8397 1.2347 2.2901 3.2380
H 35 1.4158 4.2101 4.2100 3.1408 3.1407 1.8396
H 36 2.7431 2.2901 0.6200 3.3533 1.2347 3.2069
H 37 2.5121 4.0751 4.6403 2.5559 4.0478 3.1995
H 38 3.2380 4.0601 4.9340 2.3716 4.6200 4.0130
H 39 2.9083 3.1879 4.1517 1.4956 4.0478 3.8121
H 40 1.1766 4.1517 3.1879 4.0478 1.4956 0.6200
H 41 1.6200 4.9341 4.0601 4.6201 2.3716 0.6201
H 42 1.1766 4.6403 4.0751 4.0478 2.5559 0.6201
H 43 4.8708 1.4158 2.6200 2.8292 4.2100 5.7415
H 44 4.3433 2.6200 1.4158 4.2100 2.8292 4.8212
H 45 4.4726 1.4157 3.1408 1.7732 4.3433 5.4428
H 46 5.1927 2.2901 2.2901 4.0131 4.0130 5.8808
H 47 5.2330 1.8397 2.7430 3.3533 4.4186 6.0633
H 48 8.4905 5.1221 6.5047 5.7523 8.0769 9.4387
H 49 9.2900 5.8808 7.1725 6.6018 8.7923 10.2247
H 50 8.9822 5.5256 6.6677 6.4560 8.3386 9.8833
H 51 8.8313 5.3673 6.3982 6.4244 8.0950 9.7073
H 52 8.6515 5.2188 6.0358 6.4690 7.7612 9.4788
H 53 7.7867 4.3461 5.2246 5.5993 6.9403 8.6251
H 54 6.8393 3.4584 4.8819 4.1829 6.4219 7.7805
H 55 7.2388 4.0015 5.5514 4.4046 7.0008 8.2097
H 56 8.0086 4.6776 6.1215 5.2361 7.6551 8.9653
H 57 2.9560 4.0630 2.4267 4.8210 1.4155 2.8113
H 58 3.5888 4.8385 3.1671 5.6148 2.1829 3.2657
H 59 2.8555 3.1022 4.0631 1.4156 3.9716 3.7688
H 60 3.3039 3.8917 4.8385 2.1829 4.6148 4.1189
H 61 4.1517 4.6403 5.6972 2.9083 5.5055 4.9155
H 62 4.9340 4.9340 6.1810 3.2380 6.1810 5.7415
H 63 4.6402 4.1517 5.5055 2.5121 5.6972 5.5322
H 64 4.0750 5.6973 4.0478 6.3723 2.9083 3.5505
H 65 4.0601 6.1810 4.6200 6.6486 3.2380 3.3533
H 66 3.1879 5.5055 4.0477 5.8449 2.5121 2.4825
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 4.5826 0.0000
C 21 5.1962 1.7321 0.0000
C 22 4.0000 1.0000 2.6458 0.0000
C 23 5.2915 1.0001 1.0000 2.0000 0.0000
C 24 7.2111 3.6055 5.0000 3.4641 4.0000 0.0000
C 25 5.0000 1.0000 2.6458 1.0000 1.7321 2.6457
C 26 7.9373 4.5826 6.0000 4.3589 5.0001 1.0001
C 27 7.9619 3.9663 5.0990 4.0576 4.1231 1.0000
C 28 6.5275 3.5025 5.0990 3.0880 4.1231 1.0000
C 29 1.0000 4.3589 5.2915 3.6055 5.1962 6.5574
C 30 5.5678 5.0001 3.6056 5.5678 4.5826 8.5440
C 31 5.5678 2.0000 3.6055 1.7320 2.6458 1.7320
C 32 6.2450 6.0000 4.5826 6.5575 5.5677 9.5394
C 33 1.7320 5.1961 6.2450 4.3589 6.0828 7.0000
H 34 2.6008 2.2146 2.6009 2.0699 2.7431 5.5285
H 35 1.8397 5.1927 5.1927 4.9340 5.6200 8.3704
H 36 4.4726 2.6200 1.4158 3.2380 2.2900 6.1809
H 37 0.6201 5.0676 5.5323 4.5476 5.7167 7.8087
H 38 0.6200 5.0104 5.7415 4.3433 5.7745 7.4070
H 39 0.6200 4.1339 4.9156 3.4769 4.9081 6.6177
H 40 3.8121 4.9156 4.1339 5.1222 4.9081 8.4905
H 41 4.0131 5.7415 5.0104 5.8809 5.7745 9.2900
H 42 3.1995 5.5323 5.0676 5.5256 5.7167 8.9822
H 43 4.8212 0.6200 2.2901 0.8743 1.4158 3.0074
H 44 5.7415 2.2901 0.6200 3.2380 1.4157 5.3370
H 45 3.7289 1.6199 3.2380 0.6200 2.6200 3.5191
H 46 5.8809 1.4158 1.4158 2.3716 0.6200 3.7289
H 47 5.3371 0.8743 2.2146 1.4158 1.2347 2.8292
H 48 7.5459 4.5067 6.0320 4.1517 5.0383 1.1767
H 49 8.4157 5.1927 6.6200 4.9340 5.6200 1.6200
H 50 8.3563 4.7390 6.0320 4.6403 5.0383 1.1766
H 51 8.3652 4.5229 5.7083 4.5352 4.7270 1.1766
H 52 8.4534 4.2931 5.2559 4.4985 4.3156 1.6200
H 53 7.5879 3.4316 4.4927 3.6233 3.5248 1.1766
H 54 6.0657 2.8831 4.4927 2.4900 3.5249 1.1766
H 55 6.1472 3.5802 5.2559 3.0020 4.3156 1.6200
H 56 7.0137 4.1222 5.7083 3.6933 4.7271 1.1766
H 57 5.3983 4.4225 2.9898 5.0342 3.9716 7.9443
H 58 6.1177 5.1441 3.6167 5.7988 4.6147 8.6114
H 59 0.6591 4.0507 4.8263 3.4020 4.8211 6.5607
H 60 0.6592 4.8281 5.6193 4.1347 5.6148 7.1642
H 61 1.5200 5.5323 6.4446 4.7546 6.3723 7.5434
H 62 2.2901 5.7415 6.8429 4.8708 6.6487 7.3297
H 63 2.1114 4.9155 6.1022 4.0203 5.8449 6.4705
H 64 6.6898 6.0320 4.5067 6.6677 5.5055 9.5032
H 65 6.7055 6.6200 5.1927 7.1725 6.1809 10.1569
H 66 5.8323 6.0320 4.7390 6.5047 5.6972 9.6155
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 3.6056 0.0000
C 27 3.1196 1.4143 0.0000
C 28 2.5036 1.4142 2.0000 0.0000
C 29 4.5826 7.2111 7.3751 5.7972 0.0000
C 30 6.0000 9.5395 8.7024 8.5011 6.2450 0.0000
C 31 1.0000 2.6458 2.3941 1.5060 5.0000 7.0000
C 32 7.0000 10.5357 9.6815 9.5009 7.0000 1.0000
C 33 5.2915 7.5498 7.8819 6.1543 1.0000 7.2111
H 34 2.9435 6.4284 6.0630 5.1350 2.7430 4.0131
H 35 5.8809 9.2024 8.9888 7.8314 2.8292 4.3433
H 36 3.6200 7.1725 6.3981 6.1214 4.8212 2.3801
H 37 5.5457 8.5470 8.5433 7.1389 1.5679 5.5056
H 38 5.3371 8.0774 8.2055 6.6632 0.8743 6.1810
H 39 4.4739 7.3294 7.3869 5.9179 0.5572 5.6973
H 40 5.8449 9.4387 8.8756 8.2098 4.6402 2.0404
H 41 6.6487 10.2248 9.7073 8.9653 4.9340 2.6008
H 42 6.3723 9.8834 9.4788 8.5739 4.1517 3.2568
H 43 0.3800 3.9755 3.4316 2.8831 4.4726 5.6200
H 44 3.1408 6.3328 5.3301 5.5279 5.8808 3.4849
H 45 1.4158 4.3318 4.2335 2.9743 3.2069 5.9770
H 46 1.8397 4.7207 3.7189 3.9973 5.7415 5.0104
H 47 0.6201 3.8243 3.1085 2.8890 5.0104 5.7153
H 48 3.5086 0.6201 1.9039 1.0697 6.7779 9.5032
H 49 4.2100 0.6200 1.9038 1.9038 7.6540 10.1570
H 50 3.8024 0.6200 1.0698 1.9037 7.6699 9.6156
H 51 3.6354 1.0698 0.6201 2.0938 7.7289 9.3090
H 52 3.5257 1.9039 0.6201 2.6200 7.9032 8.8561
H 53 2.6488 1.9038 0.6200 2.0938 7.0581 8.0979
H 54 1.8848 1.9038 2.0939 0.6200 5.3882 7.8812
H 55 2.6112 1.9038 2.6200 0.6201 5.3655 8.5334
H 56 3.1229 1.0697 2.0939 0.6201 6.2412 9.1210
H 57 5.4215 8.9414 8.0883 7.9249 5.9980 0.6200
H 58 6.1381 9.6111 8.6987 8.6398 6.7558 0.6199
H 59 4.3998 7.2797 7.3238 5.8692 0.6200 5.6266
H 60 5.1245 7.8279 7.9696 6.4138 0.6200 6.2098
H 61 5.7167 8.1226 8.4051 6.7200 1.1766 7.0878
H 62 5.7745 7.8169 8.2415 6.4441 1.6200 7.8144
H 63 4.9081 6.9853 7.3737 5.6003 1.1766 7.3846
H 64 7.0274 10.5029 9.5813 9.5299 7.3996 1.1766
H 65 7.6200 11.1537 10.2905 10.1208 7.4969 1.6199
H 66 7.0274 10.6046 9.8198 9.5124 6.6344 1.1766
C 31 C 32 C 33 H 34 H 35 H 36
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C 31 0.0000
C 32 8.0000 0.0000
C 33 5.5678 7.9372 0.0000
H 34 3.7979 4.9340 3.7288 0.0000
H 35 6.6486 4.8212 3.5191 2.9788 0.0000
H 36 4.6200 3.3800 5.8193 2.1302 4.0601 0.0000
H 37 6.1505 6.1022 2.1114 2.9814 1.4245 4.6767
H 38 5.8193 6.8428 1.2347 3.1407 2.2901 5.0728
H 39 4.9941 6.4446 1.5200 2.3258 2.3470 4.3482
H 40 6.7943 2.4825 5.5322 3.1297 2.3470 2.7290
H 41 7.5792 2.7430 5.7415 3.8390 2.2901 3.6056
H 42 7.2530 3.5506 4.9155 3.4559 1.4244 3.7270
H 43 1.3800 6.6200 5.2330 2.6457 5.6083 3.2400
H 44 4.0601 4.4187 6.8428 3.1644 5.6083 1.6200
H 45 1.8397 6.9530 3.8787 2.2145 4.8708 3.7058
H 46 2.6009 5.9770 6.6018 3.3533 6.2400 2.8059
H 47 1.4158 6.7115 5.7745 3.0713 6.0492 3.3532
H 48 2.5121 10.5029 7.0616 6.2038 8.8901 7.1242
H 49 3.2380 11.1537 7.9350 7.0000 9.7341 7.7883
H 50 2.9083 10.6046 8.0561 6.7030 9.5448 7.2734
H 51 2.8242 10.2906 8.1761 6.5724 9.4672 6.9935
H 52 2.9035 9.8199 8.4419 6.4503 9.4053 6.6057
H 53 2.0631 9.0739 7.6268 5.5761 8.5287 5.8079
H 54 0.8902 8.8810 5.8241 4.5499 7.2987 5.5016
H 55 1.6788 9.5298 5.6553 4.9770 7.5445 6.1662
H 56 2.1243 10.1209 6.5269 5.7275 8.3762 6.7413
H 57 6.4209 1.5968 6.9829 3.6063 4.3561 1.8099
H 58 7.1339 1.0812 7.7334 4.4027 4.9496 2.5615
H 59 4.9304 6.3803 1.5967 2.2365 2.3361 4.2619
H 60 5.5866 6.9001 1.0812 3.0239 2.4459 5.0066
H 61 6.0625 7.7565 0.6201 3.8671 3.1552 5.8870
H 62 5.9770 8.5255 0.6201 4.3433 4.0131 6.4384
H 63 5.1005 8.1612 0.6200 3.6909 3.9474 5.8172
H 64 8.0240 0.6200 8.3563 5.1843 5.3469 3.4364
H 65 8.6200 0.6200 8.4157 5.5188 5.1927 4.0000
H 66 8.0240 0.6200 7.5459 4.7520 4.3206 3.4364
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 1.2400 0.8768 0.0000
H 40 3.6267 4.3934 4.0841 0.0000
H 41 3.6981 4.5380 4.3935 0.8768 0.0000
H 42 2.8441 3.6980 3.6267 1.2400 0.8769 0.0000
H 43 5.3470 5.1927 4.3206 5.4888 6.3006 6.0474
H 44 6.0474 6.3006 5.4888 4.3206 5.1927 5.3470
H 45 4.3110 4.0000 3.1613 5.3410 6.0493 5.6117
H 46 6.3191 6.3493 5.4780 5.4779 6.3493 6.3191
H 47 5.8514 5.7217 4.8477 5.7673 6.6018 6.4060
H 48 8.1613 7.6498 6.9314 9.2707 10.0316 9.6437
H 49 9.0300 8.5255 7.8025 10.0316 10.8101 10.4511
H 50 8.9589 8.5286 7.7565 9.6437 10.4511 10.1553
H 51 8.9576 8.5750 7.7772 9.4383 10.2619 10.0077
H 52 9.0245 8.7215 7.8899 9.1613 10.0077 9.8254
H 53 8.1552 7.8676 7.0297 8.3211 9.1612 8.9618
H 54 6.6695 6.2424 5.4655 7.6069 8.3709 7.9986
H 55 6.7646 6.2380 5.5305 8.0931 8.8150 8.3709
H 56 7.6298 7.1133 6.3985 8.8151 9.5630 9.1552
H 57 5.4046 6.0177 5.4629 2.1917 2.8966 3.4311
H 58 6.0827 6.7344 6.2146 2.6590 3.2086 3.8766
H 59 1.2766 0.9598 0.0893 4.0301 4.3543 3.5965
H 60 1.0657 0.2558 0.7086 4.4712 4.6607 3.8351
H 61 1.7320 0.9137 1.5459 5.3059 5.4278 4.5761
H 62 2.5890 1.7321 2.1342 6.1022 6.2701 5.4278
H 63 2.5856 1.7270 1.7320 5.8161 6.1022 5.3059
H 64 6.5860 7.2968 6.8485 3.0000 3.3362 4.1208
H 65 6.5219 7.2919 6.9399 2.8995 2.9999 3.8536
H 66 5.6452 6.4167 6.0772 2.0235 2.1650 3.0001
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 2.8059 0.0000
H 45 1.4158 3.8389 0.0000
H 46 1.6200 1.6199 2.9788 0.0000
H 47 0.5415 2.6457 1.9436 1.2347 0.0000
H 48 3.8878 6.4152 4.0417 4.8306 3.8211 0.0000
H 49 4.5826 6.9507 4.8708 5.3371 4.4422 0.8769
H 50 4.1548 6.3105 4.6864 4.6908 3.9265 1.2400
H 51 3.9664 5.9480 4.6521 4.3348 3.6785 1.6640
H 52 3.8046 5.4193 4.7287 3.8457 3.4198 2.4532
H 53 2.9308 4.7128 3.8692 3.1047 2.5618 2.2911
H 54 2.2640 4.9354 2.4280 3.4333 2.2905 1.6639
H 55 2.9770 5.7313 2.7671 4.2742 3.0923 1.4142
H 56 3.5026 6.1259 3.5450 4.5759 3.4951 0.5373
H 57 5.0418 2.8665 5.4711 4.3919 5.1177 8.9174
H 58 5.7601 3.3916 6.2508 4.9811 5.7981 9.6146
H 59 4.2429 5.3995 3.0952 5.3921 4.7687 6.8868
H 60 4.9904 6.1882 3.7744 6.1817 5.5226 7.3974
H 61 5.6264 7.0254 4.3187 6.9179 6.1664 7.6458
H 62 5.7415 7.4443 4.3589 7.1536 6.2816 7.3010
H 63 4.8869 6.7127 3.4939 6.3310 5.4253 6.4842
H 64 6.6490 4.2626 7.1041 5.8625 6.6905 10.5067
H 65 7.2400 5.0104 7.5612 6.5812 7.3296 11.1227
H 66 6.6490 4.6528 6.8548 6.1521 6.7892 10.5356
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.8768 0.0000
H 51 1.4142 0.5374 0.0000
H 52 2.2911 1.4143 0.8769 0.0000
H 53 2.4531 1.6640 1.2400 0.8769 0.0000
H 54 2.4531 2.2910 2.3532 2.6924 2.0000 0.0000
H 55 2.2911 2.4531 2.6924 3.2401 2.6923 0.8768
H 56 1.4142 1.6639 2.0000 2.6924 2.3532 1.2400
H 57 9.5598 9.0079 8.6961 8.2375 7.4825 7.3056
H 58 10.2309 9.6475 9.3127 8.8096 8.0857 8.0223
H 59 7.7567 7.7024 7.7183 7.8238 6.9623 5.4114
H 60 8.2734 8.2823 8.3335 8.4898 7.6387 5.9977
H 61 8.5210 8.6175 8.7199 8.9540 8.1256 6.3669
H 62 8.1660 8.3469 8.5007 8.8165 8.0219 6.1608
H 63 7.3548 7.5040 7.6440 7.9454 7.1472 5.2985
H 64 11.1227 10.5357 10.1965 9.6816 8.9670 8.9120
H 65 11.7719 11.2188 10.9009 10.4209 9.6815 9.5009
H 66 11.2188 10.7091 10.4209 9.9949 9.2214 8.8933
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 0.8769 0.0000
H 57 7.9760 8.5444 0.0000
H 58 8.7151 9.2577 0.7971 0.0000
H 59 5.4884 6.3547 5.3870 6.1409 0.0000
H 60 5.9852 6.8607 6.0217 6.7518 0.7970 0.0000
H 61 6.2354 7.1098 6.9105 7.6358 1.6343 0.8924
H 62 5.9133 6.7725 7.5956 8.3423 2.2128 1.6309
H 63 5.0847 5.9517 7.1089 7.8788 1.7880 1.5200
H 64 9.5988 10.1481 1.6344 0.8924 6.7800 7.3389
H 65 10.1480 10.7408 2.2128 1.6309 6.8792 7.3639
H 66 9.5009 10.1317 1.7880 1.5200 6.0181 6.4910
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 0.8769 0.0000
H 63 1.2400 0.8768 0.0000
H 64 8.2082 8.9542 8.5469 0.0000
H 65 8.2049 8.9941 8.6657 0.8768 0.0000
H 66 7.3294 8.1216 7.8058 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4615966883
O 2 -0.4615966883
O 3 -0.4558342932
O 4 -0.2452296671
O 5 -0.2452296671
O 6 -0.2456049072
N 7 -0.3206844664
C 8 0.0511590433
C 9 0.0651684697
C 10 0.0651684697
C 11 -0.0279340270
C 12 0.0156847281
C 13 0.0156847281
C 14 -0.0207315615
C 15 -0.0571062717
C 16 0.3375282358
C 17 0.3375282358
C 18 -0.0259926706
C 19 -0.0259926706
C 20 -0.0543012584
C 21 -0.0614377804
C 22 -0.0475538847
C 23 -0.0611846399
C 24 0.1055087492
C 25 0.0230787237
C 26 -0.0253579450
C 27 -0.0253579450
C 28 -0.0253579450
C 29 0.0899766180
C 30 0.0899766180
C 31 0.3324460538
C 32 -0.0305777296
C 33 -0.0305777296
H 34 0.0451584051
H 35 0.1515718967
H 36 0.0620751751
H 37 0.0289969974
H 38 0.0289969974
H 39 0.0289969974
H 40 0.0289969974
H 41 0.0289969974
H 42 0.0289969974
H 43 0.0623525198
H 44 0.0617672265
H 45 0.0625700821
H 46 0.0617760672
H 47 0.0688917181
H 48 0.0267777291
H 49 0.0267777291
H 50 0.0267777291
H 51 0.0267777291
H 52 0.0267777291
H 53 0.0267777291
H 54 0.0267777291
H 55 0.0267777291
H 56 0.0267777291
H 57 0.0694561469
H 58 0.0694561469
H 59 0.0694561469
H 60 0.0694561469
H 61 0.0262270898
H 62 0.0262270898
H 63 0.0262270898
H 64 0.0262270898
H 65 0.0262270898
H 66 0.0262270898
BOND ANGLES
29 1 16 C3 O3 C2 120.001
16 1 29 C2 O3 C3 120.001
1 29 33 O3 C3 C3 120.001
1 29 59 O3 C3 HC 80.006
1 29 60 O3 C3 HC 160.004
30 2 17 C3 O3 C2 120.001
17 2 30 C2 O3 C3 120.001
2 30 32 O3 C3 C3 119.999
2 30 57 O3 C3 HC 79.993
2 30 58 O3 C3 HC 160.002
31 3 24 C2 O3 C3 120.001
3 24 26 O3 C3 C3 179.974
3 24 27 O3 C3 C3 90.000
3 24 28 O3 C3 C3 90.000
24 3 31 C3 O3 C2 120.001
13 7 12 C2 Npl C2 120.001
7 12 19 Npl C2 C3 120.001
35 7 12 HC Npl C2 119.998
7 12 19 Npl C2 C3 120.001
12 7 13 C2 Npl C2 120.001
7 13 18 Npl C2 C3 119.999
35 7 13 HC Npl C2 120.001
7 13 18 Npl C2 C3 119.999
12 7 35 C2 Npl HC 119.998
13 7 35 C2 Npl HC 120.001
10 8 9 C2 C3 C2 120.001
8 9 12 C3 C2 C2 119.998
8 9 16 C3 C2 C2 120.001
11 8 9 Car C3 C2 119.998
8 9 12 C3 C2 C2 119.998
8 9 16 C3 C2 C2 120.001
34 8 9 HC C3 C2 59.995
8 9 12 C3 C2 C2 119.998
8 9 16 C3 C2 C2 120.001
9 8 10 C2 C3 C2 120.001
8 10 13 C3 C2 C2 120.001
8 10 17 C3 C2 C2 119.999
11 8 10 Car C3 C2 120.001
8 10 13 C3 C2 C2 120.001
8 10 17 C3 C2 C2 119.999
34 8 10 HC C3 C2 179.974
8 10 13 C3 C2 C2 120.001
8 10 17 C3 C2 C2 119.999
9 8 11 C2 C3 Car 119.998
8 11 14 C3 Car Car 119.998
8 11 15 C3 Car Car 120.001
10 8 11 C2 C3 Car 120.001
8 11 14 C3 Car Car 119.998
8 11 15 C3 Car Car 120.001
34 8 11 HC C3 Car 60.003
8 11 14 C3 Car Car 119.998
8 11 15 C3 Car Car 120.001
9 8 34 C2 C3 HC 59.995
10 8 34 C2 C3 HC 179.974
11 8 34 Car C3 HC 60.003
16 9 12 C2 C2 C2 120.001
9 12 19 C2 C2 C3 120.001
12 9 16 C2 C2 C2 120.001
17 10 13 C2 C2 C2 120.001
10 13 18 C2 C2 C3 120.001
13 10 17 C2 C2 C2 120.001
15 11 14 Car Car Car 120.001
11 14 20 Car Car Car 119.998
11 14 22 Car Car C2 179.974
14 11 15 Car Car Car 120.001
11 15 21 Car Car Car 120.001
11 15 36 Car Car HC 119.998
22 14 20 C2 Car Car 59.999
14 20 23 Car Car Car 119.998
14 20 43 Car Car HC 120.002
20 14 22 Car Car C2 59.999
14 22 25 Car C2 C2 120.001
14 22 45 Car C2 HC 119.998
36 15 21 HC Car Car 120.002
15 21 23 Car Car Car 120.001
15 21 44 Car Car HC 120.002
21 15 36 Car Car HC 120.002
41 18 40 HC C3 HC 89.995
42 18 40 HC C3 HC 179.974
40 18 41 HC C3 HC 89.995
42 18 41 HC C3 HC 90.000
40 18 42 HC C3 HC 179.974
41 18 42 HC C3 HC 90.000
38 19 37 HC C3 HC 89.995
39 19 37 HC C3 HC 179.974
37 19 38 HC C3 HC 89.995
39 19 38 HC C3 HC 90.000
37 19 39 HC C3 HC 179.974
38 19 39 HC C3 HC 90.000
43 20 23 HC Car Car 120.000
20 23 46 Car Car HC 119.998
23 20 43 Car Car HC 120.000
44 21 23 HC Car Car 119.998
21 23 46 Car Car HC 120.001
23 21 44 Car Car HC 119.998
45 22 25 HC C2 C2 120.002
22 25 31 C2 C2 C2 120.001
22 25 47 C2 C2 HC 119.997
25 22 45 C2 C2 HC 120.002
27 24 26 C3 C3 C3 90.003
24 26 48 C3 C3 HC 89.999
24 26 49 C3 C3 HC 179.974
24 26 50 C3 C3 HC 89.996
28 24 26 C3 C3 C3 89.997
24 26 48 C3 C3 HC 89.999
24 26 49 C3 C3 HC 179.974
24 26 50 C3 C3 HC 89.996
26 24 27 C3 C3 C3 90.003
24 27 51 C3 C3 HC 89.996
24 27 52 C3 C3 HC 179.974
24 27 53 C3 C3 HC 89.999
28 24 27 C3 C3 C3 179.974
24 27 51 C3 C3 HC 89.996
24 27 52 C3 C3 HC 179.974
24 27 53 C3 C3 HC 89.999
26 24 28 C3 C3 C3 89.997
24 28 54 C3 C3 HC 90.001
24 28 55 C3 C3 HC 179.974
24 28 56 C3 C3 HC 90.004
27 24 28 C3 C3 C3 179.974
24 28 54 C3 C3 HC 90.001
24 28 55 C3 C3 HC 179.974
24 28 56 C3 C3 HC 90.004
47 25 31 HC C2 C2 120.002
31 25 47 C2 C2 HC 120.002
49 26 48 HC C3 HC 90.005
50 26 48 HC C3 HC 179.974
48 26 49 HC C3 HC 90.005
50 26 49 HC C3 HC 90.000
48 26 50 HC C3 HC 179.974
49 26 50 HC C3 HC 90.000
52 27 51 HC C3 HC 90.000
53 27 51 HC C3 HC 179.974
51 27 52 HC C3 HC 90.000
53 27 52 HC C3 HC 90.005
51 27 53 HC C3 HC 179.974
52 27 53 HC C3 HC 90.005
55 28 54 HC C3 HC 89.995
56 28 54 HC C3 HC 179.974
54 28 55 HC C3 HC 89.995
56 28 55 HC C3 HC 90.000
54 28 56 HC C3 HC 179.974
55 28 56 HC C3 HC 90.000
59 29 33 HC C3 C3 159.993
29 33 61 C3 C3 HC 90.004
29 33 62 C3 C3 HC 179.974
29 33 63 C3 C3 HC 90.001
60 29 33 HC C3 C3 79.995
29 33 61 C3 C3 HC 90.004
29 33 62 C3 C3 HC 179.974
29 33 63 C3 C3 HC 90.001
33 29 59 C3 C3 HC 159.993
60 29 59 HC C3 HC 79.998
33 29 60 C3 C3 HC 79.995
59 29 60 HC C3 HC 79.998
57 30 32 HC C3 C3 160.009
30 32 64 C3 C3 HC 90.001
30 32 65 C3 C3 HC 179.974
30 32 66 C3 C3 HC 89.999
58 30 32 HC C3 C3 80.000
30 32 64 C3 C3 HC 90.001
30 32 65 C3 C3 HC 179.974
30 32 66 C3 C3 HC 89.999
32 30 57 C3 C3 HC 160.009
58 30 57 HC C3 HC 80.009
32 30 58 C3 C3 HC 80.000
57 30 58 HC C3 HC 80.009
65 32 64 HC C3 HC 90.000
66 32 64 HC C3 HC 179.974
64 32 65 HC C3 HC 90.000
66 32 65 HC C3 HC 90.000
64 32 66 HC C3 HC 179.974
65 32 66 HC C3 HC 90.000
62 33 61 HC C3 HC 90.000
63 33 61 HC C3 HC 179.974
61 33 62 HC C3 HC 90.000
63 33 62 HC C3 HC 89.995
61 33 63 HC C3 HC 179.974
62 33 63 HC C3 HC 89.995
TORSION ANGLES
29 1 16 4 179.974
29 1 16 9 0.026
16 1 29 33 179.974
16 1 29 59 0.026
16 1 29 60 0.026
30 2 17 5 0.026
30 2 17 10 179.974
17 2 30 32 179.974
17 2 30 57 0.026
17 2 30 58 0.026
31 3 24 26 0.026
31 3 24 27 179.974
31 3 24 28 0.026
24 3 31 6 0.026
24 3 31 25 179.974
13 7 12 9 0.026
13 7 12 19 179.974
35 7 12 9 179.974
35 7 12 19 0.026
12 7 13 10 0.026
12 7 13 18 179.974
35 7 13 10 179.974
35 7 13 18 0.026
10 8 9 12 0.026
10 8 9 16 179.974
11 8 9 12 179.974
11 8 9 16 0.026
34 8 9 12 179.974
34 8 9 16 0.026
9 8 10 13 0.026
9 8 10 17 179.974
11 8 10 13 179.974
11 8 10 17 0.026
34 8 10 13 0.026
34 8 10 17 179.974
9 8 11 14 0.026
9 8 11 15 179.974
10 8 11 14 179.974
10 8 11 15 0.026
34 8 11 14 0.026
34 8 11 15 179.974
8 9 12 7 0.026
8 9 12 19 179.974
16 9 12 7 179.974
16 9 12 19 0.026
8 9 16 1 179.974
8 9 16 4 0.026
12 9 16 1 0.026
12 9 16 4 179.974
8 10 13 7 0.026
8 10 13 18 179.974
17 10 13 7 179.974
17 10 13 18 0.026
8 10 17 2 179.974
8 10 17 5 0.026
13 10 17 2 0.026
13 10 17 5 179.974
8 11 14 20 179.974
8 11 14 22 179.974
15 11 14 20 0.026
15 11 14 22 0.026
8 11 15 21 179.974
8 11 15 36 0.026
14 11 15 21 0.026
14 11 15 36 179.974
7 12 19 37 0.026
7 12 19 38 0.026
7 12 19 39 179.974
9 12 19 37 179.974
9 12 19 38 179.974
9 12 19 39 0.026
7 13 18 40 179.974
7 13 18 41 179.974
7 13 18 42 0.026
10 13 18 40 0.026
10 13 18 41 0.026
10 13 18 42 179.974
11 14 20 23 0.026
11 14 20 43 179.974
22 14 20 23 179.974
22 14 20 43 0.026
11 14 22 25 0.026
11 14 22 45 179.974
20 14 22 25 0.026
20 14 22 45 179.974
11 15 21 23 0.026
11 15 21 44 179.974
36 15 21 23 179.974
36 15 21 44 0.026
14 20 23 21 0.026
14 20 23 46 179.974
43 20 23 21 179.974
43 20 23 46 0.026
15 21 23 20 0.026
15 21 23 46 179.974
44 21 23 20 179.974
44 21 23 46 0.026
14 22 25 31 179.974
14 22 25 47 0.026
45 22 25 31 0.026
45 22 25 47 179.974
3 24 26 48 0.026
3 24 26 49 179.974
3 24 26 50 179.974
27 24 26 48 179.974
27 24 26 49 0.026
27 24 26 50 0.026
28 24 26 48 0.026
28 24 26 49 179.974
28 24 26 50 179.974
3 24 27 51 179.974
3 24 27 52 179.974
3 24 27 53 0.026
26 24 27 51 0.026
26 24 27 52 0.026
26 24 27 53 179.974
28 24 27 51 0.026
28 24 27 52 0.026
28 24 27 53 179.974
3 24 28 54 0.026
3 24 28 55 0.026
3 24 28 56 179.974
26 24 28 54 179.974
26 24 28 55 179.974
26 24 28 56 0.026
27 24 28 54 179.974
27 24 28 55 179.974
27 24 28 56 0.026
22 25 31 3 179.974
22 25 31 6 0.026
47 25 31 3 0.026
47 25 31 6 179.974
1 29 33 61 179.974
1 29 33 62 0.026
1 29 33 63 0.026
59 29 33 61 0.026
59 29 33 62 179.974
59 29 33 63 179.974
60 29 33 61 0.026
60 29 33 62 179.974
60 29 33 63 179.974
2 30 32 64 179.974
2 30 32 65 0.026
2 30 32 66 0.026
57 30 32 64 0.026
57 30 32 65 179.974
57 30 32 66 179.974
58 30 32 64 0.026
58 30 32 65 179.974
58 30 32 66 179.974
|