|
Catharanthine |
|
|
|
ID: API-45802 CAS:2468-21-5 Supplier:APIchem SMILES:O(C(=O)[C@@]12[C@@H]3N(C[C@@H](C1)C=C3CC)CCc1c2[nH]c2c1cccc2)C ChemMol.com FORMULA: C21H24N2O2
MASS: 336.4275
EXACT MASS: 336.1837780
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.8794 0.0000
N 3 3.5315 2.8043 0.0000
N 4 1.5655 0.5269 3.2383 0.0000
C 5 1.7321 1.5320 1.8019 1.7572 0.0000
C 6 2.6457 2.3862 1.0000 2.7046 1.0000 0.0000
C 7 1.7493 3.0140 3.0611 2.9604 1.8002 2.0694
C 8 0.9657 1.9844 2.7324 1.9210 1.0417 1.7761
C 9 3.0489 3.3577 1.7673 3.5787 1.8330 1.1255
C 10 3.0347 3.2960 1.6781 3.5267 1.7760 1.0416
C 11 1.8665 0.5863 2.2469 0.9940 1.0000 1.8019
C 12 2.6882 3.5454 2.6512 3.6287 2.0693 1.8001
C 13 3.9108 2.6877 1.0000 3.1961 2.2470 1.8019
C 14 2.8438 1.0922 2.2469 1.6117 1.8019 2.2469
C 15 3.6528 2.0627 1.8018 2.5892 2.2469 2.2469
C 16 1.0000 1.0000 2.7375 0.9274 1.0001 2.0000
C 17 4.0346 4.1517 1.8974 4.4382 2.6838 1.7703
C 18 3.1400 1.2822 3.2384 1.6095 2.5892 3.1961
C 19 2.5265 1.0391 3.7204 0.9941 2.5702 3.4078
C 20 4.6283 5.0231 2.8970 5.2577 3.5080 2.6865
C 21 4.1497 2.3139 3.9557 2.5937 3.5855 4.0911
C 22 3.1664 2.0460 4.7527 1.8471 3.5570 4.4306
C 23 4.5836 2.9186 4.9415 3.0378 4.3573 4.9823
C 24 1.0001 2.2771 4.4406 1.7953 2.6458 3.6056
C 25 4.1699 2.8161 5.2832 2.7494 4.3456 5.1263
H 26 3.4601 3.1799 0.8141 3.5328 1.8500 0.8500
H 27 1.5119 3.2023 3.8208 3.0073 2.3255 2.8209
H 28 0.6224 1.4838 2.9192 1.3321 1.1174 2.0633
H 29 0.6435 2.2779 3.3521 2.0716 1.6387 2.3901
H 30 3.3099 3.8731 2.3594 4.0442 2.3419 1.7373
H 31 3.6614 3.8320 1.7684 4.0994 2.3423 1.4710
H 32 3.1914 4.1603 3.1311 4.2273 2.6893 2.3594
H 33 4.3905 3.2865 1.0528 3.7866 2.6778 2.0319
H 34 4.4328 3.0417 1.5815 3.5657 2.8184 2.4218
H 35 4.2705 2.6649 2.0318 3.1894 2.8184 2.6777
H 36 3.8916 2.1247 2.4218 2.6275 2.6777 2.8184
H 37 4.6191 4.5941 2.0769 4.9198 3.1846 2.2164
H 38 3.9644 3.8072 1.3218 4.1482 2.4352 1.4459
H 39 1.1170 1.1183 3.6095 0.6200 1.9397 2.9373
H 40 4.1848 4.7792 2.9762 4.9599 3.2473 2.5539
H 41 5.0610 5.5849 3.5168 5.7942 4.0588 3.2792
H 42 5.1087 5.3282 2.9490 5.6085 3.8518 2.9463
H 43 4.5829 2.7090 3.8934 3.0594 3.8115 4.1793
H 44 3.0780 2.3381 5.1268 2.0115 3.7686 4.7014
H 45 5.2036 3.5228 5.4053 3.6563 4.9350 5.5161
H 46 1.1766 1.8095 4.2496 1.2929 2.5121 3.5086
H 47 1.6200 2.6859 5.0215 2.1694 3.2380 4.2100
H 48 1.1766 2.8043 4.7060 2.3545 2.9083 3.8024
H 49 4.6123 3.3864 5.9007 3.2702 4.9184 5.7237
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0416 0.0000
C 9 1.7673 2.0832 0.0000
C 10 1.8002 2.0693 0.0907 0.0000
C 11 2.6513 1.6782 2.7977 2.7323 0.0000
C 12 1.0417 1.8001 0.9708 1.0416 3.0610 0.0000
C 13 3.8305 3.2822 2.7445 2.6541 2.2469 3.5770
C 14 3.5770 2.6541 3.3621 3.2821 0.9999 3.8303
C 15 4.0245 3.2535 3.3425 3.2534 1.8019 4.0244
C 16 2.0491 1.0078 2.7301 2.6877 0.8678 2.7062
C 17 2.7152 3.0693 0.9932 1.0001 3.5698 1.7701
C 18 4.2479 3.2396 4.2899 4.2143 1.6117 4.6585
C 19 3.9444 2.9028 4.3967 4.3345 1.6094 4.5578
C 20 3.0660 3.6785 1.6792 1.7322 4.4529 2.0246
C 21 5.2779 4.2743 5.2089 5.1286 2.6315 5.6479
C 22 4.7656 3.7402 5.3900 5.3318 2.6286 5.4753
C 23 5.9308 4.8955 6.0794 6.0036 3.3620 6.4229
C 24 2.6493 1.9656 4.0484 4.0348 2.4974 3.6427
C 25 5.7083 4.6702 6.1583 6.0921 3.3608 6.3472
H 26 2.5962 2.5467 1.0295 0.9479 2.5941 1.9817
H 27 0.8499 1.3207 2.6172 2.6495 2.9784 1.8380
H 28 1.6387 0.6200 2.5986 2.5711 1.3271 2.4124
H 29 1.1173 0.6200 2.5783 2.5785 2.1059 2.0981
H 30 1.7684 2.3679 0.6199 0.7094 3.3330 0.7470
H 31 2.3594 2.6960 0.6200 0.6267 3.2547 1.4511
H 32 1.4559 2.3593 1.3687 1.4559 3.6806 0.6200
H 33 4.1012 3.6821 2.7813 2.6949 2.8184 3.6947
H 34 4.4439 3.8595 3.3450 3.2551 2.6777 4.1932
H 35 4.5665 3.8419 3.7182 3.6276 2.4219 4.4773
H 36 4.4774 3.6277 3.9298 3.8418 2.0318 4.5664
H 37 3.3351 3.6566 1.6004 1.5968 4.0079 2.3823
H 38 2.8790 3.0190 1.1259 1.0813 3.2210 2.0709
H 39 2.7407 1.7531 3.6637 3.6251 1.4479 3.5467
H 40 2.5452 3.2610 1.4443 1.5201 4.2304 1.5127
H 41 3.4149 4.1332 2.2272 2.2901 5.0224 2.3878
H 42 3.6181 4.1469 2.0790 2.1116 4.7464 2.5842
H 43 5.5676 4.6006 5.3047 5.2199 2.9247 5.8360
H 44 4.7699 3.7823 5.5872 5.5367 2.9207 5.5662
H 45 6.5368 5.5041 6.6249 6.5469 3.9461 7.0039
H 46 2.9259 2.0694 4.1133 4.0863 2.1396 3.8485
H 47 3.2368 2.5855 4.6681 4.6547 2.9913 4.2448
H 48 2.4989 2.0526 4.0776 4.0778 2.9436 3.5348
H 49 6.2111 5.1809 6.7408 6.6766 3.9446 6.8924
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.8019 0.0000
C 15 0.9999 1.0000 0.0000
C 16 2.9751 1.8561 2.6550 0.0000
C 17 2.8724 3.9475 3.6855 3.6431 0.0000
C 18 2.7046 0.9941 1.7572 2.2788 4.9263 0.0000
C 19 3.4078 1.6095 2.5702 1.8970 5.1776 0.9941
C 20 3.8662 4.9109 4.6845 4.4041 1.0000 5.8777
C 21 3.2259 1.8471 2.2274 3.3127 5.7583 1.0355
C 22 4.3932 2.5937 3.4988 2.7702 6.1976 1.7656
C 23 4.2517 2.7494 3.2518 3.8922 6.6967 1.7895
C 24 4.7007 3.3593 4.2829 1.7320 5.0347 3.3687
C 25 4.7491 3.0378 3.7734 3.6727 6.8913 2.0571
H 26 1.8133 2.8553 2.5732 2.8501 1.1168 3.8435
H 27 4.5090 3.9670 4.5648 2.2042 3.5593 4.4829
H 28 3.2911 2.3258 3.0734 0.4894 3.5608 2.7652
H 29 3.8857 3.1053 3.7932 1.2876 3.5714 3.5601
H 30 3.3483 3.9566 3.9624 3.1545 1.0593 4.8656
H 31 2.7661 3.6930 3.5113 3.2877 0.3739 4.6590
H 32 4.0931 4.4446 4.6023 3.3013 1.8858 5.2784
H 33 0.6201 2.4219 1.5816 3.4947 2.6887 3.3157
H 34 0.6199 2.0318 1.0528 3.4672 3.3929 2.7962
H 35 1.0528 1.5816 0.6200 3.2737 3.9210 2.1812
H 36 1.5816 1.0528 0.6200 2.8978 4.3034 1.4294
H 37 2.9657 4.2682 3.8708 4.1679 0.6199 5.2605
H 38 2.2712 3.4752 3.1234 3.4308 0.6201 4.4663
H 39 3.6948 2.2101 3.1665 0.9470 4.5882 2.2072
H 40 3.9739 4.7999 4.7013 4.0703 1.1766 5.7340
H 41 4.4837 5.5147 5.3041 4.9189 1.6200 6.4750
H 42 3.8564 5.0955 4.7493 4.7950 1.1766 6.0815
H 43 3.0565 2.0114 2.0968 3.6862 5.7577 1.4501
H 44 4.8577 3.0594 4.0082 2.8810 6.4476 2.3196
H 45 4.6515 3.2701 3.6596 4.5035 7.2032 2.3488
H 46 4.3850 2.9013 3.8649 1.5200 5.0747 2.8019
H 47 5.2267 3.7779 4.7379 2.2900 5.6546 3.6436
H 48 5.0728 3.8629 4.7453 2.1114 5.0707 3.9515
H 49 5.3677 3.6563 4.3894 4.1976 7.4916 2.6771
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 6.0600 0.0000
C 21 1.7656 6.7364 0.0000
C 22 1.0355 7.0625 2.0571 0.0000
C 23 2.0571 7.6585 1.0354 1.7895 0.0000
C 24 2.5250 5.6135 4.2822 2.8368 4.4913 0.0000
C 25 1.7894 7.8049 1.7895 1.0354 1.0355 3.8719
H 26 4.1764 2.1127 4.6487 5.2090 5.5998 4.4354
H 27 3.9960 3.8457 5.5162 4.6782 6.0450 2.1764
H 28 2.3248 4.2386 3.7977 3.1279 4.3501 1.5423
H 29 3.0617 4.0837 4.5906 3.7741 5.1090 1.5450
H 30 4.9098 1.3221 5.8032 5.8798 6.6537 4.2922
H 31 4.8641 1.2188 5.5226 5.8771 6.4398 4.6615
H 32 5.1672 1.8116 6.2663 6.0713 7.0426 4.1051
H 33 4.0274 3.6460 3.7835 5.0128 4.8164 5.2267
H 34 3.6214 4.3713 3.1193 4.5485 4.1542 5.1699
H 35 3.0804 4.9169 2.4056 3.9468 3.4387 4.9000
H 36 2.3702 5.3019 1.6691 3.1910 2.7041 4.4013
H 37 5.6005 1.0812 6.0276 6.6312 7.0004 5.6184
H 38 4.8076 1.5968 5.2491 5.8396 6.2130 4.9555
H 39 1.4478 5.3299 3.1581 2.0566 3.4948 1.1756
H 40 5.8174 0.6201 6.6450 6.7933 7.5235 5.1513
H 41 6.6238 0.6200 7.3457 7.6154 8.2592 6.0280
H 42 6.3539 0.6200 6.8825 7.3741 7.8402 6.1038
H 43 2.3196 6.7517 0.6200 2.6771 1.4501 4.8024
H 44 1.4502 7.2664 2.6771 0.6200 2.3488 2.5635
H 45 2.6771 8.1768 1.4501 2.3488 0.6200 5.0994
H 46 1.9210 5.7430 3.6847 2.2287 3.8714 0.6200
H 47 2.7158 6.2266 4.4761 2.7975 4.5450 0.6199
H 48 3.1353 5.5505 4.8854 3.4492 5.1112 0.6200
H 49 2.3488 8.3959 2.3488 1.4502 1.4502 4.2074
C 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
C 25 0.0000
H 26 5.8428 0.0000
H 27 5.6781 3.4200 0.0000
H 28 4.0729 2.8961 1.7187 0.0000
H 29 4.7606 3.1398 0.9361 0.7982 0.0000
H 30 6.6874 1.5793 2.5828 2.9450 2.7618 0.0000
H 31 6.5959 0.9549 3.2068 3.1926 3.1982 0.7970
H 32 6.9561 2.3923 2.1124 2.9787 2.5701 0.8596
H 33 5.3517 1.7651 4.8388 3.7681 4.2985 3.3442
H 34 4.7722 2.3816 5.1078 3.8202 4.4529 3.9410
H 35 4.0930 2.8436 5.1436 3.6866 4.3949 4.3339
H 36 3.3219 3.1895 4.9483 3.3564 4.1200 4.5485
H 37 7.2699 1.4282 4.1791 4.1228 4.1753 1.6551
H 38 6.4728 0.6319 3.7269 3.4311 3.5803 1.4720
H 39 3.0533 3.7863 2.6255 1.1350 1.7177 4.0573
H 40 7.5898 2.1624 3.2886 3.8501 3.6083 0.9162
H 41 8.3813 2.7317 4.1363 4.7166 4.4847 1.7721
H 42 8.0621 2.2406 4.4196 4.6772 4.5937 1.8508
H 43 2.3488 4.6409 5.8819 4.1756 4.9738 5.9147
H 44 1.4500 5.5129 4.5723 3.1624 3.7138 6.0348
H 45 1.4502 6.0961 6.6630 4.9649 5.7269 7.2087
H 46 3.2640 4.3570 2.6011 1.5152 1.8149 4.4369
H 47 3.8094 5.0449 2.6945 2.1488 2.1481 4.9046
H 48 4.4832 4.5968 1.8644 1.7972 1.4995 4.2341
H 49 0.6201 6.4513 6.1240 4.5725 5.2237 7.2587
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 1.6552 0.0000
H 33 2.6633 4.1500 0.0000
H 34 3.3227 4.7014 0.7731 0.0000
H 35 3.7984 5.0310 1.4597 0.7241 0.0000
H 36 4.1227 5.1573 2.1172 1.4597 0.7731 0.0000
H 37 0.9829 2.4435 2.6560 3.4106 4.0142 4.4896
H 38 0.6807 2.3316 2.0687 2.7776 3.3233 3.7433
H 39 4.2307 4.1123 4.2626 4.1087 3.7759 3.2397
H 40 1.2078 1.2104 3.8469 4.5256 5.0052 5.3067
H 41 1.8232 2.0287 4.2494 4.9821 5.5351 5.9211
H 42 1.5103 2.4222 3.5435 4.3015 4.9059 5.3691
H 43 5.5552 6.4470 3.5590 2.8370 2.1136 1.4815
H 44 6.1106 6.1408 5.4771 5.0609 4.4899 3.7484
H 45 6.9605 7.6239 5.1869 4.4849 3.7609 3.0740
H 46 4.7073 4.3655 4.9448 4.8073 4.4725 3.9198
H 47 5.2814 4.6891 5.7714 5.6675 5.3473 4.7955
H 48 4.6976 3.9259 5.5637 5.5779 5.3652 4.9140
H 49 7.1909 7.4956 5.9690 5.3810 4.6950 3.9265
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7971 0.0000
H 39 5.1148 4.3745 0.0000
H 40 1.5201 1.7881 4.9687 0.0000
H 41 1.6309 2.2128 5.8286 0.8768 0.0000
H 42 0.8924 1.6344 5.7355 1.2401 0.8769 0.0000
H 43 5.9668 5.2119 3.6517 6.7172 7.3687 6.8424
H 44 6.9174 6.1368 2.0322 6.9509 7.7952 7.6192
H 45 7.4777 6.6987 4.1141 8.0666 8.7833 8.3317
H 46 5.6302 4.9199 0.6997 5.3290 6.2023 6.1915
H 47 6.2380 5.5715 1.5716 5.7561 6.6323 6.7213
H 48 5.6746 5.0672 1.7445 5.0438 5.9137 6.0782
H 49 7.8792 7.0821 3.5061 8.1656 8.9667 8.6645
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 3.2970 0.0000
H 45 1.6596 2.8681 0.0000
H 46 4.2194 2.0011 4.4794 0.0000
H 47 5.0344 2.4037 5.1325 0.8768 0.0000
H 48 5.3937 3.1478 5.7194 1.2400 0.8768 0.0000
H 49 2.8682 1.6596 1.6596 3.6220 4.0612 4.8015
H 49
-----------
H 49 0.0000
ATOMIC CHARGES
O 1 -0.4672333730
O 2 -0.2497301771
N 3 -0.2934471591
N 4 -0.3567620708
C 5 0.1272751936
C 6 0.0528788736
C 7 -0.0083959967
C 8 -0.0224878869
C 9 0.0058195097
C 10 -0.0549856859
C 11 0.0391318172
C 12 -0.0789088089
C 13 0.0035759986
C 14 -0.0167632782
C 15 -0.0125610799
C 16 0.3207784558
C 17 -0.0330654825
C 18 0.0031650908
C 19 0.0469543464
C 20 -0.0615176619
C 21 -0.0523165645
C 22 -0.0377841014
C 23 -0.0610663149
C 24 0.0816862233
C 25 -0.0597837492
H 26 0.0523588565
H 27 0.0355819135
H 28 0.0286124431
H 29 0.0286124431
H 30 0.0432413537
H 31 0.0432413537
H 32 0.0575310149
H 33 0.0429872082
H 34 0.0429872082
H 35 0.0326301528
H 36 0.0326301528
H 37 0.0307826987
H 38 0.0307826987
H 39 0.1656276298
H 40 0.0232785831
H 41 0.0232785831
H 42 0.0232785831
H 43 0.0624171574
H 44 0.0638211384
H 45 0.0617775404
H 46 0.0660877357
H 47 0.0660877357
H 48 0.0660877357
H 49 0.0618219613
BOND ANGLES
24 1 16 C3 O3 C2 119.992
16 1 24 C2 O3 C3 119.992
1 24 46 O3 C3 HC 89.999
1 24 47 O3 C3 HC 179.974
1 24 48 O3 C3 HC 89.990
9 3 6 C3 N3 C3 36.078
3 6 10 N3 C3 C2 110.549
3 6 26 N3 C3 HC 51.434
13 3 6 C3 N3 C3 128.573
3 6 10 N3 C3 C2 110.549
3 6 26 N3 C3 HC 51.434
6 3 9 C3 N3 C3 36.078
3 9 30 N3 C3 HC 159.997
3 9 31 N3 C3 HC 80.001
13 3 9 C3 N3 C3 164.651
3 9 30 N3 C3 HC 159.997
3 9 31 N3 C3 HC 80.001
6 3 13 C3 N3 C3 128.573
3 13 15 N3 C3 C3 128.569
3 13 33 N3 C3 HC 77.140
3 13 34 N3 C3 HC 154.282
9 3 13 C3 N3 C3 164.651
3 13 15 N3 C3 C3 128.569
3 13 33 N3 C3 HC 77.140
3 13 34 N3 C3 HC 154.282
19 4 11 Car Nar Car 108.096
4 11 14 Nar Car Car 107.859
39 4 11 HC Nar Car 125.966
4 11 14 Nar Car Car 107.859
11 4 19 Car Nar Car 108.096
4 19 22 Nar Car Car 131.019
39 4 19 HC Nar Car 125.938
4 19 22 Nar Car Car 131.019
11 4 39 Car Nar HC 125.966
19 4 39 Car Nar HC 125.938
8 5 6 C3 C3 C3 120.883
5 6 10 C3 C3 C2 120.881
5 6 26 C3 C3 HC 179.974
11 5 6 Car C3 C3 128.571
5 6 10 C3 C3 C2 120.881
5 6 26 C3 C3 HC 179.974
16 5 6 C2 C3 C3 179.974
5 6 10 C3 C3 C2 120.881
5 6 26 C3 C3 HC 179.974
6 5 8 C3 C3 C3 120.883
5 8 28 C3 C3 HC 80.148
5 8 29 C3 C3 HC 160.288
11 5 8 Car C3 C3 110.546
5 8 28 C3 C3 HC 80.148
5 8 29 C3 C3 HC 160.288
16 5 8 C2 C3 C3 59.115
5 8 28 C3 C3 HC 80.148
5 8 29 C3 C3 HC 160.288
6 5 11 C3 C3 Car 128.571
5 11 14 C3 Car Car 128.569
8 5 11 C3 C3 Car 110.546
5 11 14 C3 Car Car 128.569
16 5 11 C2 C3 Car 51.431
5 11 14 C3 Car Car 128.569
6 5 16 C3 C3 C2 179.974
8 5 16 C3 C3 C2 59.115
11 5 16 Car C3 C2 51.431
26 6 10 HC C3 C2 59.115
6 10 12 C3 C2 C2 119.563
6 10 17 C3 C2 C3 120.222
10 6 26 C2 C3 HC 59.115
9 7 8 C3 C3 C3 92.048
7 8 28 C3 C3 HC 160.291
7 8 29 C3 C3 HC 80.150
12 7 8 C2 C3 C3 119.550
7 8 28 C3 C3 HC 160.291
7 8 29 C3 C3 HC 80.150
27 7 8 HC C3 C3 87.954
7 8 28 C3 C3 HC 160.291
7 8 29 C3 C3 HC 80.150
8 7 9 C3 C3 C3 92.048
7 9 30 C3 C3 HC 80.003
7 9 31 C3 C3 HC 160.000
12 7 9 C2 C3 C3 27.503
7 9 30 C3 C3 HC 80.003
7 9 31 C3 C3 HC 160.000
27 7 9 HC C3 C3 179.974
7 9 30 C3 C3 HC 80.003
7 9 31 C3 C3 HC 160.000
8 7 12 C3 C3 C2 119.550
7 12 32 C3 C2 HC 120.211
9 7 12 C3 C3 C2 27.503
7 12 32 C3 C2 HC 120.211
27 7 12 HC C3 C2 152.496
7 12 32 C3 C2 HC 120.211
8 7 27 C3 C3 HC 87.954
9 7 27 C3 C3 HC 179.974
12 7 27 C2 C3 HC 152.496
29 8 28 HC C3 HC 80.141
28 8 29 HC C3 HC 80.141
31 9 30 HC C3 HC 79.997
30 9 31 HC C3 HC 79.997
17 10 12 C3 C2 C2 120.215
10 12 32 C2 C2 HC 120.228
12 10 17 C2 C2 C3 120.215
10 17 20 C2 C3 C3 120.004
10 17 37 C2 C3 HC 159.996
10 17 38 C2 C3 HC 79.993
33 13 15 HC C3 C3 154.291
13 15 35 C3 C3 HC 77.145
13 15 36 C3 C3 HC 154.282
34 13 15 HC C3 C3 77.149
13 15 35 C3 C3 HC 77.145
13 15 36 C3 C3 HC 154.282
15 13 33 C3 C3 HC 154.291
34 13 33 HC C3 HC 77.142
15 13 34 C3 C3 HC 77.149
33 13 34 HC C3 HC 77.142
18 14 15 Car Car C3 123.578
14 15 35 Car C3 HC 154.280
14 15 36 Car C3 HC 77.143
15 14 18 C3 Car Car 123.578
14 18 19 Car Car Car 108.101
14 18 21 Car Car Car 131.019
36 15 35 HC C3 HC 77.138
35 15 36 HC C3 HC 77.138
37 17 20 HC C3 C3 80.000
17 20 40 C3 C3 HC 89.998
17 20 41 C3 C3 HC 179.974
17 20 42 C3 C3 HC 90.000
38 17 20 HC C3 C3 160.003
17 20 40 C3 C3 HC 89.998
17 20 41 C3 C3 HC 179.974
17 20 42 C3 C3 HC 90.000
20 17 37 C3 C3 HC 80.000
38 17 37 HC C3 HC 80.004
20 17 38 C3 C3 HC 160.003
37 17 38 HC C3 HC 80.004
21 18 19 Car Car Car 120.880
18 19 22 Car Car Car 120.886
19 18 21 Car Car Car 120.880
18 21 23 Car Car Car 119.558
18 21 43 Car Car HC 120.215
41 20 40 HC C3 HC 89.994
42 20 40 HC C3 HC 179.974
40 20 41 HC C3 HC 89.994
42 20 41 HC C3 HC 90.009
40 20 42 HC C3 HC 179.974
41 20 42 HC C3 HC 90.009
43 21 23 HC Car Car 120.227
21 23 25 Car Car Car 119.558
21 23 45 Car Car HC 120.219
23 21 43 Car Car HC 120.227
44 22 25 HC Car Car 120.215
22 25 49 Car Car HC 120.224
25 22 44 Car Car HC 120.215
45 23 25 HC Car Car 120.223
23 25 49 Car Car HC 120.216
25 23 45 Car Car HC 120.223
47 24 46 HC C3 HC 90.009
48 24 46 HC C3 HC 179.974
46 24 47 HC C3 HC 90.009
48 24 47 HC C3 HC 90.002
46 24 48 HC C3 HC 179.974
47 24 48 HC C3 HC 90.002
TORSION ANGLES
24 1 16 2 0.026
24 1 16 5 179.974
16 1 24 46 0.026
16 1 24 47 179.974
16 1 24 48 179.974
9 3 6 5 179.974
9 3 6 10 0.026
9 3 6 26 0.026
13 3 6 5 0.026
13 3 6 10 179.974
13 3 6 26 179.974
6 3 9 7 0.026
6 3 9 30 179.974
6 3 9 31 179.974
13 3 9 7 0.026
13 3 9 30 179.974
13 3 9 31 179.974
6 3 13 15 0.026
6 3 13 33 179.974
6 3 13 34 179.974
9 3 13 15 0.026
9 3 13 33 179.974
9 3 13 34 179.974
19 4 11 5 179.974
19 4 11 14 0.026
39 4 11 5 0.026
39 4 11 14 179.974
11 4 19 18 0.026
11 4 19 22 179.974
39 4 19 18 179.974
39 4 19 22 0.026
8 5 6 3 179.974
8 5 6 10 0.026
8 5 6 26 0.026
11 5 6 3 0.026
11 5 6 10 179.974
11 5 6 26 179.974
16 5 6 3 179.974
16 5 6 10 0.026
16 5 6 26 0.026
6 5 8 7 0.026
6 5 8 28 179.974
6 5 8 29 179.974
11 5 8 7 179.974
11 5 8 28 0.026
11 5 8 29 0.026
16 5 8 7 179.974
16 5 8 28 0.026
16 5 8 29 0.026
6 5 11 4 179.974
6 5 11 14 0.026
8 5 11 4 0.026
8 5 11 14 179.974
16 5 11 4 0.026
16 5 11 14 179.974
6 5 16 1 0.026
6 5 16 2 179.974
8 5 16 1 0.026
8 5 16 2 179.974
11 5 16 1 179.974
11 5 16 2 0.026
3 6 10 12 179.974
3 6 10 17 0.026
5 6 10 12 0.026
5 6 10 17 179.974
26 6 10 12 179.974
26 6 10 17 0.026
9 7 8 5 0.026
9 7 8 28 179.974
9 7 8 29 179.974
12 7 8 5 0.026
12 7 8 28 179.974
12 7 8 29 179.974
27 7 8 5 179.974
27 7 8 28 0.026
27 7 8 29 0.026
8 7 9 3 0.026
8 7 9 30 179.974
8 7 9 31 179.974
12 7 9 3 179.974
12 7 9 30 0.026
12 7 9 31 0.026
27 7 9 3 179.974
27 7 9 30 0.026
27 7 9 31 0.026
8 7 12 10 0.026
8 7 12 32 179.974
9 7 12 10 0.026
9 7 12 32 179.974
27 7 12 10 179.974
27 7 12 32 0.026
6 10 12 7 0.026
6 10 12 32 179.974
17 10 12 7 179.974
17 10 12 32 0.026
6 10 17 20 179.974
6 10 17 37 0.026
6 10 17 38 0.026
12 10 17 20 0.026
12 10 17 37 179.974
12 10 17 38 179.974
4 11 14 15 179.974
4 11 14 18 0.026
5 11 14 15 0.026
5 11 14 18 179.974
3 13 15 14 0.026
3 13 15 35 179.974
3 13 15 36 179.974
33 13 15 14 179.974
33 13 15 35 0.026
33 13 15 36 0.026
34 13 15 14 179.974
34 13 15 35 0.026
34 13 15 36 0.026
11 14 15 13 0.026
11 14 15 35 179.974
11 14 15 36 179.974
18 14 15 13 179.974
18 14 15 35 0.026
18 14 15 36 0.026
11 14 18 19 0.026
11 14 18 21 179.974
15 14 18 19 179.974
15 14 18 21 0.026
10 17 20 40 0.026
10 17 20 41 0.026
10 17 20 42 179.974
37 17 20 40 179.974
37 17 20 41 179.974
37 17 20 42 0.026
38 17 20 40 179.974
38 17 20 41 179.974
38 17 20 42 0.026
14 18 19 4 0.026
14 18 19 22 179.974
21 18 19 4 179.974
21 18 19 22 0.026
14 18 21 23 179.974
14 18 21 43 0.026
19 18 21 23 0.026
19 18 21 43 179.974
4 19 22 25 179.974
4 19 22 44 0.026
18 19 22 25 0.026
18 19 22 44 179.974
18 21 23 25 0.026
18 21 23 45 179.974
43 21 23 25 179.974
43 21 23 45 0.026
19 22 25 23 0.026
19 22 25 49 179.974
44 22 25 23 179.974
44 22 25 49 0.026
21 23 25 22 0.026
21 23 25 49 179.974
45 23 25 22 179.974
45 23 25 49 0.026
CHIRAL ATOMS
N 3 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: clockwise
C 7 is chiral: counterclockwise
|