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Hydroquinidine |
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ID: API-44029 CAS:1435-55-8 Supplier:APIchem SMILES:OC(C1N2CC(C(C1)CC2)CC)c1c2c(ncc1)ccc(OC)c2 ChemMol.com FORMULA: C20H26N2O2
MASS: 326.4326
EXACT MASS: 326.1994281
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 3.0456 0.0000
N 3 2.9822 5.9874 0.0000
N 4 3.6055 4.0692 5.6667 0.0000
C 5 2.9371 5.9741 1.0000 4.9917 0.0000
C 6 1.5576 4.0479 2.2361 5.1284 2.7229 0.0000
C 7 1.7320 4.6372 2.0613 3.6055 1.4999 2.3173
C 8 2.7104 5.4985 2.3172 3.7231 1.3986 3.2390
C 9 2.5383 4.9631 2.0000 6.0523 2.7979 1.0000
C 10 4.8812 7.9268 2.1010 6.7706 1.9829 4.3363
C 11 4.9610 7.9694 1.9829 7.3181 2.3344 4.1118
C 12 1.3566 3.1161 3.2004 4.8698 3.5577 1.0000
C 13 1.0000 3.6625 2.8420 3.0000 2.4653 2.2261
C 14 1.7320 3.5302 3.7535 2.0000 3.2183 3.1734
C 15 2.3173 3.1782 3.9482 5.6784 4.4424 1.7320
C 16 2.0000 2.7152 4.5735 1.7320 4.1456 3.5575
C 17 2.6457 4.4272 4.0339 1.7320 3.2877 3.9497
C 18 3.0000 3.0693 5.4707 1.0000 4.9462 4.5575
C 19 1.7166 1.7701 4.6545 2.6902 4.4445 3.1570
C 20 3.4641 4.6528 5.0283 1.0000 4.2530 4.8698
C 21 3.6460 2.7151 6.3492 1.7603 5.9006 5.1729
C 22 2.6753 1.0000 5.6511 3.0693 5.4809 3.9758
C 23 3.5164 1.7701 6.4282 2.7087 6.1337 4.9254
C 24 4.0456 1.0000 6.9831 4.6558 6.9722 5.0051
H 25 3.1759 6.2015 0.2926 5.7014 0.8500 2.5132
H 26 0.7423 3.5884 2.4057 4.2786 2.5687 0.8500
H 27 1.1664 4.2107 1.8928 4.0117 1.7733 1.4737
H 28 2.7310 5.2880 2.9003 3.1448 2.0125 3.5367
H 29 3.3304 6.0911 2.5724 4.0175 1.5774 3.7938
H 30 3.1525 5.5454 2.0939 6.6363 3.0149 1.6200
H 31 2.7034 4.7729 2.6201 6.2973 3.4015 1.1766
H 32 4.9871 8.0171 2.4344 6.5357 2.0515 4.6280
H 33 5.5000 8.5456 2.6821 7.3275 2.6010 4.9166
H 34 5.5758 8.5883 2.6010 7.8395 2.8874 4.7255
H 35 5.0568 8.0047 2.1032 7.6606 2.6789 4.0368
H 36 1.3776 2.4982 3.7370 4.5976 3.9944 1.5968
H 37 0.7369 3.0222 3.0153 4.2898 3.2070 1.0813
H 38 0.9341 3.9744 2.1307 3.8500 2.0032 1.4766
H 39 2.5225 3.7855 3.6138 6.0381 4.2220 1.5200
H 40 2.9262 3.3686 4.4618 6.2078 5.0128 2.2901
H 41 2.2684 2.5768 4.3458 5.3664 4.7342 2.1114
H 42 0.6201 2.4257 3.5905 3.4849 3.5531 1.9477
H 43 2.8292 4.9377 3.6963 2.2901 2.8635 3.9524
H 44 1.2252 1.8858 4.2072 3.1811 4.1056 2.5670
H 45 4.0130 5.2630 5.3162 1.4158 4.4713 5.3635
H 46 4.2483 3.2148 6.8937 1.8711 6.3989 5.7831
H 47 4.0699 1.8858 7.0098 3.2062 6.7405 5.4266
H 48 4.0992 1.1766 6.9570 5.1394 7.0348 4.8808
H 49 4.6655 1.6200 7.6009 5.0846 7.5913 5.6061
H 50 4.0864 1.1766 7.0636 4.2080 6.9644 5.2009
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0001 0.0000
C 9 2.9138 3.6894 0.0000
C 10 3.4641 3.0483 4.0089 0.0000
C 11 3.8101 3.6364 3.5722 1.0000 0.0000
C 12 2.7900 3.7841 1.8477 5.2894 5.1069 0.0000
C 13 1.0000 1.8478 3.0806 4.4452 4.7199 2.3173
C 14 1.7320 2.2129 4.0666 5.1433 5.5410 3.0797
C 15 3.7833 4.7729 2.2127 6.0475 5.7397 1.0000
C 16 2.6457 3.2111 4.5318 6.1003 6.4392 3.1734
C 17 2.0000 1.9912 4.7523 5.0386 5.6008 4.0017
C 18 3.4641 3.8462 5.5302 6.8489 7.2724 4.1455
C 19 3.0072 3.7892 4.1566 6.4268 6.6131 2.5233
C 20 3.0000 2.9064 5.7123 5.9230 6.5417 4.8093
C 21 4.4034 4.8615 6.1699 7.8335 8.2083 4.5924
C 22 4.0487 4.8158 4.9577 7.4620 7.6220 3.1819
C 23 4.6476 5.2783 5.9198 8.1104 8.3663 4.1875
C 24 5.6215 6.4615 5.8913 8.9267 8.9641 4.0467
H 25 2.1069 2.2312 2.2909 1.8244 1.7914 3.4666
H 26 1.7186 2.7094 1.8043 4.4173 4.3840 1.0758
H 27 0.8499 1.8173 2.1598 3.7169 3.8433 1.9780
H 28 1.2206 0.6201 4.1066 3.6336 4.2523 3.9418
H 29 1.6145 0.6200 4.1597 2.8318 3.5589 4.3857
H 30 3.3808 4.0683 0.6200 3.9219 3.3457 2.4322
H 31 3.3808 4.2180 0.6200 4.6162 4.1379 1.7093
H 32 3.4370 2.8557 4.4140 0.6200 1.6185 5.5408
H 33 4.0759 3.6149 4.5306 0.6200 1.1534 5.8809
H 34 4.3799 4.1294 4.1557 1.1993 0.6200 5.7221
H 35 4.0876 4.0454 3.3693 1.6185 0.6200 5.0361
H 36 3.0368 4.0351 2.4674 5.8031 5.6748 0.6201
H 37 2.2597 3.2597 2.0723 5.0496 4.9823 0.6200
H 38 0.9341 1.9305 2.2523 3.9551 4.0850 1.8559
H 39 3.7726 4.7306 1.7347 5.6914 5.3051 1.1766
H 40 4.4007 5.3881 2.6115 6.5504 6.1810 1.6200
H 41 3.8939 4.8940 2.7481 6.4438 6.2059 1.1766
H 42 2.2901 3.2354 2.9475 5.5011 5.5720 1.4028
H 43 1.7733 1.4941 4.6614 4.5101 5.1305 4.1564
H 44 2.7519 3.6325 3.5635 6.0734 6.1846 1.9033
H 45 3.3533 3.0812 6.1648 6.0037 6.6956 5.3667
H 46 4.9112 5.2942 6.7784 8.3046 8.7213 5.2123
H 47 5.2588 5.8982 6.4119 8.7195 8.9583 4.6351
H 48 5.7537 6.6429 5.7094 8.9573 8.9253 3.8924
H 49 6.2343 7.0637 6.4775 9.5467 9.5814 4.6382
H 50 5.5558 6.3358 6.1307 8.9391 9.0453 4.2859
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 3.3014 4.0017 0.0000
C 16 1.7320 1.0000 3.9497 0.0000
C 17 1.7320 1.0000 4.9541 1.7320 0.0000
C 18 2.6457 1.7320 4.8698 1.0000 2.0000 0.0000
C 19 2.0074 1.7603 3.1326 1.0416 2.6799 1.7760
C 20 2.6457 1.7320 5.7147 2.0000 1.0000 1.7320
C 21 3.5081 2.6903 5.1581 1.7761 3.0416 1.0417
C 22 3.0489 2.7087 3.5377 1.8001 3.5321 2.0693
C 23 3.6691 3.0693 4.5791 2.0693 3.6766 1.8001
C 24 4.6381 4.4234 3.9699 3.5322 5.2642 3.6785
H 25 2.9540 3.8279 4.2317 4.6840 4.0363 5.5558
H 26 1.4051 2.3277 2.0648 2.7275 3.1371 3.7260
H 27 1.0242 2.0159 2.9586 2.7185 2.5985 3.6613
H 28 1.7621 1.8348 4.9417 2.8252 1.4189 3.3531
H 29 2.4563 2.7208 5.3685 3.7188 2.3119 4.2660
H 30 3.6478 4.6423 2.6602 5.1408 5.2838 6.1378
H 31 3.3990 4.3498 1.7906 4.6951 5.1152 5.6931
H 32 4.4363 5.0358 6.3576 6.0189 4.8134 6.7011
H 33 5.0608 5.7421 6.6146 6.7060 5.5976 7.4384
H 34 5.3087 6.1053 6.3387 7.0195 6.1129 7.8336
H 35 4.9356 5.8140 5.5769 6.6674 5.9659 7.5429
H 36 2.3754 2.9677 1.0812 2.8684 3.9436 3.7938
H 37 1.7050 2.4642 1.5967 2.6216 3.3817 3.6108
H 38 0.8500 1.8500 2.8502 2.5045 2.5045 3.4601
H 39 3.4485 4.2522 0.6200 4.3290 5.1585 5.2848
H 40 3.9156 4.5899 0.6201 4.4758 5.5530 5.3635
H 41 3.2672 3.8361 0.6200 3.6370 4.8213 4.5021
H 42 1.4158 1.8397 2.2084 1.7733 2.8292 2.7431
H 43 1.8397 1.4158 5.1405 2.2901 0.6201 2.6200
H 44 1.7865 1.8710 2.5419 1.4559 2.8620 2.3300
H 45 3.1408 2.2901 6.2906 2.6200 1.4158 2.2901
H 46 4.0533 3.1812 5.7720 2.3301 3.3913 1.4559
H 47 4.2751 3.6893 4.9295 2.6893 4.2806 2.3594
H 48 4.7979 4.7065 3.6693 3.8814 5.6006 4.1469
H 49 5.2475 4.9975 4.5026 4.0799 5.8090 4.1333
H 50 4.5576 4.2131 4.3388 3.2643 4.9823 3.2610
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 3.0415 0.0000
C 21 2.0693 2.6799 0.0000
C 22 1.0416 3.6766 1.8001 0.0000
C 23 1.8000 3.5321 1.0416 1.0416 0.0000
C 24 2.6864 5.3634 3.0659 1.7321 2.0246 0.0000
H 25 4.8219 5.0218 6.4593 5.8312 6.5803 7.1995
H 26 2.4335 4.0355 4.3882 3.3447 4.2307 4.5808
H 27 2.7699 3.5732 4.4855 3.7825 4.5357 5.2104
H 28 3.5337 2.2967 4.3859 4.5272 4.8880 6.2197
H 29 4.3636 3.1167 5.2993 5.3791 5.7867 7.0451
H 30 4.7765 6.2581 6.7885 5.5698 6.5372 6.4575
H 31 4.1883 6.0443 6.2447 4.8912 5.8926 5.6546
H 32 6.4417 5.6433 7.7106 7.4830 8.0644 9.0133
H 33 7.0455 6.4570 8.4307 8.0812 8.7234 9.5456
H 34 7.2195 7.0328 8.7832 8.2324 8.9648 9.5834
H 35 6.7487 6.9306 8.4434 7.7320 8.5290 8.9892
H 36 2.0783 4.6602 4.1324 2.6204 3.6453 3.4269
H 37 2.0952 4.1954 4.1409 2.8950 3.8474 4.0024
H 38 2.5285 3.4601 4.2648 3.5402 4.2977 4.9737
H 39 3.5964 5.9832 5.6523 4.0926 5.1304 4.5892
H 40 3.5992 6.2906 5.5705 3.8733 4.9092 4.0475
H 41 2.7315 5.5033 4.6938 3.0083 4.0477 3.3508
H 42 1.2093 3.5192 3.2444 2.0932 2.9906 3.4256
H 43 3.1710 1.4158 3.6616 4.0793 4.2811 5.8080
H 44 0.6200 3.3912 2.6893 1.4558 2.3593 2.8754
H 45 3.6616 0.6201 3.1710 4.2811 4.0793 5.9533
H 46 2.6893 2.8621 0.6200 2.3594 1.4559 3.4292
H 47 2.3593 4.0814 1.4559 1.4559 0.6201 1.8116
H 48 2.9462 5.7878 3.6180 2.1115 2.5842 0.6200
H 49 3.2791 5.8466 3.4149 2.2901 2.3879 0.6200
H 50 2.5538 4.9802 2.5452 1.5201 1.5127 0.6201
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 2.6347 0.0000
H 27 2.0520 0.9036 0.0000
H 28 2.8340 2.8934 2.0648 0.0000
H 29 2.4215 3.3098 2.4101 0.9134 0.0000
H 30 2.3644 2.4147 2.6861 4.5354 4.4847 0.0000
H 31 2.9109 2.0237 2.5739 4.5945 4.7160 0.8769
H 32 2.1428 4.6009 3.8247 3.3945 2.5268 4.3918
H 33 2.4153 5.0275 4.3362 4.1831 3.3445 4.3897
H 34 2.4017 5.0036 4.4511 4.7362 3.9858 3.8905
H 35 1.9875 4.4236 3.9953 4.6654 4.0378 3.0482
H 36 3.9913 1.4276 2.2998 4.1028 4.6513 3.0473
H 37 3.2551 0.6391 1.5034 3.3691 3.8723 2.6902
H 38 2.2937 0.7871 0.2424 2.1107 2.5382 2.8055
H 39 3.9044 2.0915 2.9241 4.9741 5.3007 2.1088
H 40 4.7502 2.6821 3.5720 5.5617 5.9808 2.9667
H 41 4.6194 2.2184 3.1185 4.9868 5.5058 3.2365
H 42 3.7907 1.2523 1.7854 3.1756 3.8524 3.5674
H 43 3.6604 3.1959 2.5129 0.8810 1.7275 5.1498
H 44 4.3971 1.8917 2.3627 3.4759 4.2355 4.1822
H 45 5.2782 4.5445 4.0073 2.4617 3.1721 6.6885
H 46 6.9911 4.9904 5.0486 4.7829 5.6919 7.3962
H 47 7.1694 4.7679 5.1199 5.5067 6.4063 7.0249
H 48 7.1899 4.5552 5.2617 6.4538 7.2424 6.2485
H 49 7.8186 5.1976 5.8302 6.8071 7.6425 7.0350
H 50 7.2623 4.6890 5.2325 6.0404 6.8981 6.7174
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 5.0310 0.0000
H 33 5.1268 0.8575 0.0000
H 34 4.7064 1.7391 1.0000 0.0000
H 35 3.8891 2.2379 1.7273 0.8957 0.0000
H 36 2.2958 6.0167 6.4045 6.2928 5.6289 0.0000
H 37 2.1053 5.2398 5.6574 5.6022 4.9870 0.7971
H 38 2.6197 4.0530 4.5747 4.6933 4.2317 2.1271
H 39 1.2321 6.0468 6.2363 5.8904 5.0967 1.5201
H 40 2.0946 6.8885 7.1023 6.7672 5.9720 1.6310
H 41 2.3797 6.7115 7.0274 6.8140 6.0824 0.8923
H 42 3.0015 5.6012 6.1200 6.1882 5.6516 1.1413
H 43 5.0847 4.2491 5.0515 5.6172 5.5328 4.1876
H 44 3.5739 6.1403 6.6934 6.7983 6.2799 1.4730
H 45 6.5307 5.6668 6.5039 7.1513 7.1251 5.2463
H 46 6.8617 8.1499 8.8930 9.2862 8.9783 4.7510
H 47 6.3443 8.6804 9.3336 9.5599 9.1068 4.0636
H 48 5.4151 9.0858 9.5723 9.5452 8.9077 3.2839
H 49 6.2193 9.6313 10.1656 10.2008 9.6013 4.0199
H 50 5.9494 8.9830 9.5591 9.6612 9.1123 3.6703
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 1.3377 0.0000
H 39 1.7880 2.8643 0.0000
H 40 2.2128 3.4684 0.8769 0.0000
H 41 1.6343 2.9685 1.2399 0.8768 0.0000
H 42 0.8966 1.5505 2.5566 2.7723 1.9968 0.0000
H 43 3.5446 2.4759 5.2750 5.7535 5.0786 3.1270
H 44 1.4928 2.1216 2.9853 3.0374 2.1862 0.6395
H 45 4.7489 3.9197 6.5354 6.8741 6.0991 4.1078
H 46 4.7572 4.8337 6.2706 6.1752 5.2992 3.8606
H 47 4.3453 4.8801 5.5064 5.2011 4.3645 3.5176
H 48 3.9435 5.0329 4.2869 3.6636 3.0526 3.4891
H 49 4.6145 5.5934 5.1224 4.5287 3.8829 4.0455
H 50 4.1541 4.9912 4.9511 4.4846 3.7291 3.4733
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 3.2669 0.0000
H 45 1.6200 4.0042 0.0000
H 46 4.0042 3.3093 3.2669 0.0000
H 47 4.8891 2.8788 4.6049 1.6658 0.0000
H 48 6.1143 3.0114 6.3904 4.0151 2.4222 0.0000
H 49 6.3666 3.4919 6.4223 3.6941 2.0287 0.8769
H 50 5.5541 2.8699 5.5509 2.8576 1.2104 1.2401
H 49 H 50
----------------------
H 49 0.0000
H 50 0.8769 0.0000
ATOMIC CHARGES
O 1 -0.3856029724
O 2 -0.4950905178
N 3 -0.2963286762
N 4 -0.2549532831
C 5 -0.0343936145
C 6 -0.0255651638
C 7 0.0407659919
C 8 -0.0314483149
C 9 0.0023438465
C 10 -0.0370069404
C 11 -0.0004593610
C 12 -0.0516481379
C 13 0.0963047812
C 14 -0.0069514743
C 15 -0.0649770408
C 16 0.0095063940
C 17 -0.0373096089
C 18 0.0715280238
C 19 -0.0104353355
C 20 0.0286117394
C 21 -0.0322793831
C 22 0.1207936517
C 23 -0.0179136660
C 24 0.0787865213
H 25 0.0304734834
H 26 0.0315697679
H 27 0.0491321755
H 28 0.0283981112
H 29 0.0283981112
H 30 0.0429390998
H 31 0.0429390998
H 32 0.0280320494
H 33 0.0280320494
H 34 0.0426683442
H 35 0.0426683442
H 36 0.0265778663
H 37 0.0265778663
H 38 0.0659388273
H 39 0.0229865475
H 40 0.0229865475
H 41 0.0229865475
H 42 0.2102998446
H 43 0.0636379601
H 44 0.0660675176
H 45 0.0829655338
H 46 0.0640018183
H 47 0.0654655717
H 48 0.0659931520
H 49 0.0659931520
H 50 0.0659931520
BOND ANGLES
42 1 13 HO O3 C3 120.002
1 13 14 O3 C3 Car 120.001
1 13 38 O3 C3 HC 59.999
13 1 42 C3 O3 HO 120.002
24 2 22 C3 O3 Car 120.006
2 22 23 O3 Car Car 120.219
22 2 24 Car O3 C3 120.006
2 24 48 O3 C3 HC 90.003
2 24 49 O3 C3 HC 179.974
2 24 50 O3 C3 HC 89.993
9 3 7 C3 N3 C3 91.678
3 7 8 N3 C3 C3 91.678
3 7 13 N3 C3 C3 133.321
3 7 27 N3 C3 HC 66.658
11 3 7 C3 N3 C3 140.821
3 7 8 N3 C3 C3 91.678
3 7 13 N3 C3 C3 133.321
3 7 27 N3 C3 HC 66.658
7 3 9 C3 N3 C3 91.678
3 9 30 N3 C3 HC 89.996
3 9 31 N3 C3 HC 179.974
11 3 9 C3 N3 C3 127.501
3 9 30 N3 C3 HC 89.996
3 9 31 N3 C3 HC 179.974
7 3 11 C3 N3 C3 140.821
3 11 34 N3 C3 HC 174.998
3 11 35 N3 C3 HC 92.503
9 3 11 C3 N3 C3 127.501
3 11 34 N3 C3 HC 174.998
3 11 35 N3 C3 HC 92.503
20 4 18 Car Nar Car 119.999
4 18 21 Nar Car Car 119.116
18 4 20 Car Nar Car 119.999
4 20 45 Nar Car HC 120.002
8 5 6 C3 C3 C3 98.459
5 6 9 C3 C3 C3 83.825
5 6 12 C3 C3 C3 141.175
5 6 26 C3 C3 HC 70.587
10 5 6 C3 C3 C3 133.676
5 6 9 C3 C3 C3 83.825
5 6 12 C3 C3 C3 141.175
5 6 26 C3 C3 HC 70.587
25 5 6 HC C3 C3 66.837
5 6 9 C3 C3 C3 83.825
5 6 12 C3 C3 C3 141.175
5 6 26 C3 C3 HC 70.587
6 5 8 C3 C3 C3 98.459
5 8 28 C3 C3 HC 170.240
5 8 29 C3 C3 HC 94.883
10 5 8 C3 C3 C3 127.865
5 8 28 C3 C3 HC 170.240
5 8 29 C3 C3 HC 94.883
25 5 8 HC C3 C3 165.297
5 8 28 C3 C3 HC 170.240
5 8 29 C3 C3 HC 94.883
6 5 10 C3 C3 C3 133.676
5 10 11 C3 C3 C3 97.500
5 10 32 C3 C3 HC 87.497
5 10 33 C3 C3 HC 174.998
8 5 10 C3 C3 C3 127.865
5 10 11 C3 C3 C3 97.500
5 10 32 C3 C3 HC 87.497
5 10 33 C3 C3 HC 174.998
25 5 10 HC C3 C3 66.838
5 10 11 C3 C3 C3 97.500
5 10 32 C3 C3 HC 87.497
5 10 33 C3 C3 HC 174.998
6 5 25 C3 C3 HC 66.837
8 5 25 C3 C3 HC 165.297
10 5 25 C3 C3 HC 66.838
12 6 9 C3 C3 C3 135.000
6 9 30 C3 C3 HC 179.974
6 9 31 C3 C3 HC 90.003
26 6 9 HC C3 C3 154.411
6 9 30 C3 C3 HC 179.974
6 9 31 C3 C3 HC 90.003
9 6 12 C3 C3 C3 135.000
6 12 15 C3 C3 C3 119.999
6 12 36 C3 C3 HC 160.003
6 12 37 C3 C3 HC 80.006
26 6 12 HC C3 C3 70.589
6 12 15 C3 C3 C3 119.999
6 12 36 C3 C3 HC 160.003
6 12 37 C3 C3 HC 80.006
9 6 26 C3 C3 HC 154.411
12 6 26 C3 C3 HC 70.589
13 7 8 C3 C3 C3 135.001
7 8 28 C3 C3 HC 94.873
7 8 29 C3 C3 HC 170.249
27 7 8 HC C3 C3 158.336
7 8 28 C3 C3 HC 94.873
7 8 29 C3 C3 HC 170.249
8 7 13 C3 C3 C3 135.001
7 13 14 C3 C3 Car 120.001
7 13 38 C3 C3 HC 59.999
27 7 13 HC C3 C3 66.663
7 13 14 C3 C3 Car 120.001
7 13 38 C3 C3 HC 59.999
8 7 27 C3 C3 HC 158.336
13 7 27 C3 C3 HC 66.663
29 8 28 HC C3 HC 94.878
28 8 29 HC C3 HC 94.878
31 9 30 HC C3 HC 90.000
30 9 31 HC C3 HC 90.000
32 10 11 HC C3 C3 175.003
10 11 34 C3 C3 HC 92.497
10 11 35 C3 C3 HC 175.003
33 10 11 HC C3 C3 87.503
10 11 34 C3 C3 HC 92.497
10 11 35 C3 C3 HC 175.003
11 10 32 C3 C3 HC 175.003
33 10 32 HC C3 HC 87.501
11 10 33 C3 C3 HC 87.503
32 10 33 HC C3 HC 87.501
35 11 34 HC C3 HC 92.499
34 11 35 HC C3 HC 92.499
36 12 15 HC C3 C3 79.999
12 15 39 C3 C3 HC 89.999
12 15 40 C3 C3 HC 179.974
12 15 41 C3 C3 HC 90.001
37 12 15 HC C3 C3 159.996
12 15 39 C3 C3 HC 89.999
12 15 40 C3 C3 HC 179.974
12 15 41 C3 C3 HC 90.001
15 12 36 C3 C3 HC 79.999
37 12 36 HC C3 HC 79.997
15 12 37 C3 C3 HC 159.996
36 12 37 HC C3 HC 79.997
38 13 14 HC C3 Car 179.974
13 14 16 C3 Car Car 120.001
13 14 17 C3 Car Car 120.001
14 13 38 Car C3 HC 179.974
17 14 16 Car Car Car 119.999
14 16 18 Car Car Car 120.001
14 16 19 Car Car Car 119.120
16 14 17 Car Car Car 119.999
14 17 20 Car Car Car 120.001
14 17 43 Car Car HC 120.002
40 15 39 HC C3 HC 90.005
41 15 39 HC C3 HC 179.974
39 15 40 HC C3 HC 90.005
41 15 40 HC C3 HC 89.995
39 15 41 HC C3 HC 179.974
40 15 41 HC C3 HC 89.995
19 16 18 Car Car Car 120.879
16 18 21 Car Car Car 120.884
18 16 19 Car Car Car 120.879
16 19 22 Car Car Car 119.563
16 19 44 Car Car HC 120.214
43 17 20 HC Car Car 119.997
17 20 45 Car Car HC 119.997
20 17 43 Car Car HC 119.997
44 19 22 HC Car Car 120.223
19 22 23 Car Car Car 119.558
22 19 44 Car Car HC 120.223
46 21 23 HC Car Car 120.228
21 23 47 Car Car HC 120.217
23 21 46 Car Car HC 120.228
49 24 48 HC C3 HC 90.008
50 24 48 HC C3 HC 179.974
48 24 49 HC C3 HC 90.008
50 24 49 HC C3 HC 89.995
48 24 50 HC C3 HC 179.974
49 24 50 HC C3 HC 89.995
TORSION ANGLES
42 1 13 7 179.974
42 1 13 14 0.026
42 1 13 38 179.974
24 2 22 19 179.974
24 2 22 23 0.026
22 2 24 48 179.974
22 2 24 49 0.026
22 2 24 50 0.026
9 3 7 8 179.974
9 3 7 13 0.026
9 3 7 27 0.026
11 3 7 8 0.026
11 3 7 13 179.974
11 3 7 27 179.974
7 3 9 6 0.026
7 3 9 30 179.974
7 3 9 31 179.974
11 3 9 6 179.974
11 3 9 30 0.026
11 3 9 31 0.026
7 3 11 10 0.026
7 3 11 34 0.026
7 3 11 35 179.974
9 3 11 10 179.974
9 3 11 34 179.974
9 3 11 35 0.026
20 4 18 16 0.026
20 4 18 21 179.974
18 4 20 17 0.026
18 4 20 45 179.974
8 5 6 9 179.974
8 5 6 12 0.026
8 5 6 26 0.026
10 5 6 9 0.026
10 5 6 12 179.974
10 5 6 26 179.974
25 5 6 9 0.026
25 5 6 12 179.974
25 5 6 26 179.974
6 5 8 7 0.026
6 5 8 28 0.026
6 5 8 29 179.974
10 5 8 7 179.974
10 5 8 28 179.974
10 5 8 29 0.026
25 5 8 7 0.026
25 5 8 28 0.026
25 5 8 29 179.974
6 5 10 11 0.026
6 5 10 32 179.974
6 5 10 33 179.974
8 5 10 11 179.974
8 5 10 32 0.026
8 5 10 33 0.026
25 5 10 11 0.026
25 5 10 32 179.974
25 5 10 33 179.974
5 6 9 3 0.026
5 6 9 30 0.026
5 6 9 31 179.974
12 6 9 3 179.974
12 6 9 30 179.974
12 6 9 31 0.026
26 6 9 3 0.026
26 6 9 30 0.026
26 6 9 31 179.974
5 6 12 15 179.974
5 6 12 36 0.026
5 6 12 37 0.026
9 6 12 15 0.026
9 6 12 36 179.974
9 6 12 37 179.974
26 6 12 15 179.974
26 6 12 36 0.026
26 6 12 37 0.026
3 7 8 5 0.026
3 7 8 28 179.974
3 7 8 29 0.026
13 7 8 5 179.974
13 7 8 28 0.026
13 7 8 29 179.974
27 7 8 5 0.026
27 7 8 28 179.974
27 7 8 29 0.026
3 7 13 1 0.026
3 7 13 14 179.974
3 7 13 38 0.026
8 7 13 1 179.974
8 7 13 14 0.026
8 7 13 38 179.974
27 7 13 1 0.026
27 7 13 14 179.974
27 7 13 38 0.026
5 10 11 3 0.026
5 10 11 34 179.974
5 10 11 35 0.026
32 10 11 3 179.974
32 10 11 34 0.026
32 10 11 35 179.974
33 10 11 3 179.974
33 10 11 34 0.026
33 10 11 35 179.974
6 12 15 39 0.026
6 12 15 40 179.974
6 12 15 41 179.974
36 12 15 39 179.974
36 12 15 40 0.026
36 12 15 41 0.026
37 12 15 39 179.974
37 12 15 40 0.026
37 12 15 41 0.026
1 13 14 16 0.026
1 13 14 17 179.974
7 13 14 16 179.974
7 13 14 17 0.026
38 13 14 16 180.000
38 13 14 17 180.000
13 14 16 18 179.974
13 14 16 19 0.026
17 14 16 18 0.026
17 14 16 19 179.974
13 14 17 20 179.974
13 14 17 43 0.026
16 14 17 20 0.026
16 14 17 43 179.974
14 16 18 4 0.026
14 16 18 21 179.974
19 16 18 4 179.974
19 16 18 21 0.026
14 16 19 22 179.974
14 16 19 44 0.026
18 16 19 22 0.026
18 16 19 44 179.974
14 17 20 4 0.026
14 17 20 45 179.974
43 17 20 4 179.974
43 17 20 45 0.026
4 18 21 23 179.974
4 18 21 46 0.026
16 18 21 23 0.026
16 18 21 46 179.974
16 19 22 2 179.974
16 19 22 23 0.026
44 19 22 2 0.026
44 19 22 23 179.974
18 21 23 22 0.026
18 21 23 47 179.974
46 21 23 22 179.974
46 21 23 47 0.026
2 22 23 21 179.974
2 22 23 47 0.026
19 22 23 21 0.026
19 22 23 47 179.974
CHIRAL ATOMS
N 3 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 13 is chiral: counterclockwise
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