|
Taltirelin |
|
|
|
ID: API-28934 CAS:103300-74-9 Supplier:APIchem SMILES:O=C(N1[C@@H](CCC1)C(=O)N)[C@@H](NC(=O)[C@H]1NC(=O)N(C(=O)C1)C)Cc1[nH]cnc1 ChemMol.com FORMULA: C17H23N7O5
MASS: 405.4084
EXACT MASS: 405.1760669
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.3620 0.0000
O 3 3.6056 4.9083 0.0000
O 4 6.0000 6.6711 4.3589 0.0000
O 5 6.9283 8.0700 3.6055 3.4641 0.0000
N 6 1.7321 2.0886 3.6056 4.5826 6.2450 0.0000
N 7 2.6458 3.7122 1.7321 3.6056 4.3590 2.0000
N 8 2.9449 1.7321 6.1573 6.8557 8.9084 2.6768
N 9 5.1962 6.3488 2.0000 3.0000 1.7321 4.5826
N 10 6.2450 7.1982 3.6055 1.7320 1.7321 5.1961
N 11 2.6081 3.7855 3.0884 7.0609 6.6522 3.9959
N 12 1.9713 2.6650 4.2636 7.6388 7.8624 3.6928
C 13 2.0886 1.7321 4.5981 5.2194 7.1814 1.0000
C 14 3.0609 2.6768 5.0903 4.8303 7.2317 1.6181
C 15 2.6767 3.0608 3.5687 3.6373 5.6529 1.0000
C 16 3.3318 3.3318 4.5513 3.8303 6.3382 1.6181
C 17 1.0001 1.9908 3.0000 5.0000 6.0828 1.0000
C 18 1.7321 2.9449 2.0000 4.5826 5.1962 1.7320
C 19 1.9908 1.0000 5.1687 6.2114 8.0220 1.7820
C 20 2.0000 3.3576 1.7321 5.2915 5.2915 2.6457
C 21 4.3590 5.4404 1.7320 2.6457 2.6458 3.6055
C 22 3.4642 4.6358 1.0000 3.4641 3.4641 3.0000
C 23 4.5826 5.4769 2.6457 1.7320 3.0000 3.4641
C 24 1.7321 3.0275 2.6458 6.2450 6.2450 3.0000
C 25 5.5678 6.4113 3.4641 1.0000 2.6458 4.3589
C 26 6.0828 7.1704 2.9999 2.6457 1.0001 5.2915
C 27 1.0943 2.1676 3.5129 6.6522 7.0610 2.7495
C 28 7.2112 8.1193 4.5826 2.0000 2.0000 6.0828
C 29 2.7111 3.6131 4.0554 7.8623 7.6389 4.3396
H 30 1.4759 1.2583 4.2903 5.4535 7.1227 0.9063
H 31 3.6808 3.2404 5.5565 4.8102 7.4551 2.1990
H 32 3.1769 2.5191 5.5763 5.4392 7.8374 2.0015
H 33 2.5191 3.1769 2.9487 3.5229 5.1808 1.1202
H 34 3.2404 3.6808 3.5568 3.0275 5.2385 1.6116
H 35 3.7317 3.8802 4.4267 3.2281 5.8817 2.0014
H 36 3.8802 3.7317 5.1334 3.9497 6.7101 2.1990
H 37 2.2901 3.5491 1.3801 4.4187 4.6696 2.2900
H 38 2.5069 3.8676 1.6278 5.6192 5.2293 3.2657
H 39 2.5069 3.8381 1.1267 4.8262 4.6716 2.8113
H 40 2.8292 3.7138 2.2901 3.2069 4.4727 1.7732
H 41 4.3319 5.5096 1.2346 3.2380 2.6009 3.8242
H 42 4.6148 5.3751 3.1512 1.4156 3.4978 3.3038
H 43 3.9716 4.8577 2.4059 2.1829 3.4977 2.8555
H 44 5.2331 6.4563 1.7732 3.6200 1.8397 4.8212
H 45 3.1701 1.8397 6.5568 7.4602 9.4290 3.1840
H 46 3.4065 2.2901 6.4158 6.7046 8.9724 2.8379
H 47 3.1557 4.3779 2.9448 7.1213 6.4049 4.4238
H 48 0.5178 1.5855 3.6766 6.4049 7.1214 2.2437
H 49 7.3847 8.3665 4.5067 2.5558 1.4956 6.3723
H 50 7.8144 8.6991 5.1927 2.3716 2.3716 6.6486
H 51 7.0879 7.9130 4.7390 1.4956 2.5558 5.8449
H 52 3.3022 4.1184 4.5405 8.4493 8.0872 4.9521
N 7 N 8 N 9 N 10 N 11 N 12
------------------------------------------------------------------
N 7 0.0000
N 8 4.6618 0.0000
N 9 2.6458 7.2586 0.0000
N 10 3.6055 7.7575 1.7320 0.0000
N 11 3.5129 5.4937 5.0881 6.6373 0.0000
N 12 4.0554 4.3821 6.1914 7.5554 1.6180 0.0000
C 13 2.9963 1.7321 5.5470 6.0338 4.6361 3.9997
C 14 3.3805 2.0887 5.7066 5.9003 5.5475 4.9941
C 15 1.8366 3.3318 4.0935 4.4263 4.6725 4.5956
C 16 2.8220 3.0609 4.8892 4.9418 5.5663 5.3015
C 17 1.7320 3.1719 4.3589 5.2915 2.9963 2.8220
C 18 1.0000 4.1647 3.4641 4.5826 2.6767 3.0608
C 19 3.7189 1.0000 6.3447 6.9618 4.5828 3.6195
C 20 1.7320 4.8208 3.6055 5.0000 1.7820 2.5876
C 21 1.7321 6.2773 1.0000 2.0000 4.6586 5.5614
C 22 1.0001 5.6583 1.7320 2.9999 3.6779 4.5663
C 23 2.0000 6.0422 1.7320 1.7320 5.3565 6.0499
C 24 2.6457 4.6747 4.5826 6.0000 1.0000 1.6181
C 25 3.0000 6.8481 2.0000 1.0000 6.3140 7.0483
C 26 3.4641 7.9420 1.0000 1.0000 6.0881 7.1701
C 27 3.0883 3.8817 5.3565 6.6373 1.6180 0.9999
C 28 4.5826 8.5772 2.6458 1.0001 7.6309 8.5535
C 29 4.2636 5.3426 6.0499 7.5554 1.0000 1.0000
H 30 2.8126 1.8701 5.4400 6.1021 4.0500 3.3802
H 31 3.8280 2.3949 6.0059 6.0297 6.1589 5.6105
H 32 3.8954 1.5714 6.2922 6.5195 5.7503 5.0268
H 33 1.2166 3.7317 3.5660 4.0774 4.2264 4.3328
H 34 1.8742 3.8802 3.7691 3.9119 5.0560 5.1179
H 35 2.7402 3.6808 4.5196 4.4167 5.7904 5.6810
H 36 3.4116 3.1770 5.3416 5.2261 6.1736 5.8509
H 37 0.8743 4.7817 2.9436 4.2029 2.6542 3.3532
H 38 2.1828 5.3918 3.6166 5.1440 1.4934 2.6729
H 39 1.4155 5.1958 2.9898 4.4224 2.2511 3.2017
H 40 0.6200 4.4386 2.8292 3.4849 4.0543 4.4416
H 41 1.8397 6.4965 0.8743 2.3715 4.2865 5.3307
H 42 2.1943 5.7669 2.3451 2.0295 5.6760 6.2236
H 43 1.4332 5.4598 2.0295 2.3451 4.8844 5.4867
H 44 2.8292 7.4905 0.6200 2.2901 4.8146 6.0366
H 45 5.1346 0.6200 7.7583 8.3234 5.6125 4.3624
H 46 4.8360 0.6201 7.3674 7.7283 5.9952 4.9544
H 47 3.6765 6.0727 4.9251 6.5473 0.6201 2.2160
H 48 2.9448 3.2782 5.3946 6.5473 2.2160 1.4537
H 49 4.7391 8.9300 2.5121 1.1767 7.5902 8.6120
H 50 5.1928 9.1034 3.2380 1.6200 8.2476 9.1725
H 51 4.5068 8.2560 2.9083 1.1766 7.7212 8.5397
H 52 4.8590 5.8349 6.5404 8.0867 1.4537 1.4537
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 1.6180 1.6180 0.0000
C 16 1.6180 1.0000 1.0000 0.0000
C 17 1.7820 2.5877 1.7820 2.5877 0.0000
C 18 2.6767 3.3318 2.0886 3.0609 1.0000 0.0000
C 19 1.0000 1.7821 2.5876 2.5876 2.1756 3.1718
C 20 3.5129 4.2636 3.0883 4.0554 1.7320 1.0000
C 21 4.5586 4.7075 3.0936 3.9028 3.4641 2.6458
C 22 3.9959 4.3397 2.7495 3.6928 2.6458 1.7321
C 23 4.3133 4.2523 2.7194 3.3398 3.6055 3.0000
C 24 3.6779 4.5664 3.6779 4.5664 2.0000 1.7320
C 25 5.1398 4.9406 3.5222 3.9685 4.5826 4.0000
C 26 6.2115 6.2363 4.6656 5.3385 5.1961 4.3589
C 27 3.1828 4.1528 3.6176 4.3673 1.8366 2.0886
C 28 6.8718 6.6439 5.2539 5.6584 6.2450 5.5678
C 29 4.7980 5.7708 5.1502 5.9555 3.3805 3.3317
H 30 0.6200 1.6154 1.8211 2.1027 1.3313 2.3058
H 31 1.6116 0.6200 2.0014 1.1202 3.1854 3.8802
H 32 1.1202 0.6200 2.1990 1.6117 2.8882 3.7317
H 33 2.0014 2.1989 0.6200 1.6116 1.5351 1.5714
H 34 2.1989 2.0014 0.6200 1.1202 2.2972 2.3948
H 35 2.1989 1.6116 1.1202 0.6199 2.8881 3.1769
H 36 2.0014 1.1202 1.6116 0.6200 3.1854 3.6808
H 37 3.2622 3.8518 2.4703 3.4685 1.6199 0.6200
H 38 4.1271 4.8835 3.6803 4.6575 2.3451 1.5967
H 39 3.7557 4.4001 3.0540 4.0507 2.0295 1.0812
H 40 2.7191 2.9435 1.3374 2.2804 1.8396 1.4158
H 41 4.8098 5.0688 3.4531 4.3318 3.5191 2.6009
H 42 4.0610 3.8720 2.4430 2.9134 3.6166 3.1671
H 43 3.7280 3.7359 2.1596 2.8723 2.9898 2.4267
H 44 5.8088 6.0595 4.4419 5.2969 4.4726 3.5191
H 45 2.2901 2.7084 3.9055 3.6771 3.5568 4.5567
H 46 1.8397 1.8744 3.3268 2.8743 3.4874 4.4530
H 47 5.1312 6.0096 5.0177 5.9500 3.4280 2.9537
H 48 2.5852 3.5672 3.1712 3.8484 1.4355 1.9696
H 49 7.2083 7.0506 5.5982 6.0800 6.4446 5.6973
H 50 7.4114 7.1364 5.7944 6.1425 6.8428 6.1810
H 51 6.5766 6.2723 4.9636 5.2761 6.1022 5.5055
H 52 5.3824 6.3627 5.7697 6.5692 3.9982 3.9407
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 3.8234 0.0000
C 21 5.3784 3.0000 0.0000
C 22 4.7072 2.0000 1.0000 0.0000
C 23 5.2316 3.6056 1.0000 1.7320 0.0000
C 24 3.7214 1.0000 4.0000 3.0000 4.5826 0.0000
C 25 6.0942 4.5826 1.7320 2.6457 1.0000 5.5677
C 26 7.0728 4.5826 1.7320 2.6457 2.0000 5.5677
C 27 2.9942 1.7820 4.6586 3.6780 5.0882 1.0000
C 28 7.8254 6.0000 3.0000 4.0000 2.6458 7.0000
C 29 4.5321 2.5876 5.5614 4.5663 6.1914 1.6180
H 30 0.9064 3.0443 4.4776 3.8020 4.3702 3.1103
H 31 2.2973 4.8339 5.0161 4.7501 4.4554 5.1738
H 32 1.5351 4.6110 5.2922 4.8743 4.8654 4.7972
H 33 2.8881 2.5634 2.5698 2.1431 2.3457 3.2496
H 34 3.1853 3.3786 2.7836 2.6402 2.2513 4.0789
H 35 3.1853 4.1747 3.5603 3.5014 2.8880 4.7971
H 36 2.8881 4.6754 4.3739 4.2474 3.7176 5.1738
H 37 3.7905 0.8743 2.2146 1.2347 2.7431 1.8396
H 38 4.3994 0.6200 3.1671 2.1943 3.8981 1.0813
H 39 4.1965 0.6200 2.4267 1.4332 3.1102 1.5968
H 40 3.5537 2.2901 1.8397 1.4158 1.7733 3.1407
H 41 5.5586 2.7431 0.6200 0.8743 1.6200 3.7289
H 42 5.0213 3.8981 1.5967 2.1828 0.6200 4.8384
H 43 4.6298 3.1102 1.0812 1.4155 0.6200 4.0630
H 44 6.5456 3.4849 1.4158 1.8396 2.2901 4.4186
H 45 1.4158 5.1260 6.7881 6.1220 6.6005 4.8658
H 46 1.4158 5.1902 6.3727 5.8356 6.0418 5.1361
H 47 5.1437 1.9763 4.6134 3.6730 5.3946 1.4537
H 48 2.3765 1.9763 4.6134 3.6730 4.9251 1.4537
H 49 8.1384 6.0320 3.0634 4.0478 2.9083 7.0274
H 50 8.3761 6.6200 3.6200 4.6200 3.2380 7.6200
H 51 7.5505 6.0320 3.0634 4.0477 2.5121 7.0274
H 52 5.0655 3.1609 6.1020 5.1141 6.7655 2.2160
C 25 C 26 C 27 C 28 C 29 H 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.7320 0.0000
C 27 6.0881 6.3140 0.0000
C 28 1.7321 1.7321 7.6309 0.0000
C 29 7.1701 7.0483 1.6180 8.5535 0.0000
H 30 5.2623 6.1796 2.5687 6.9879 4.1815 0.0000
H 31 5.0447 6.4551 4.7728 6.7050 6.3908 2.2304
H 32 5.5606 6.8440 4.2655 7.2632 5.8702 1.7042
H 33 3.2424 4.2104 3.3352 4.9636 4.7894 2.0264
H 34 2.9742 4.2407 4.1264 4.6991 5.6096 2.4397
H 35 3.4287 4.8829 4.7157 5.0915 6.2651 2.6294
H 36 4.2321 5.7117 4.9366 5.8655 6.5366 2.5596
H 37 3.7289 3.8787 2.4453 5.2005 3.4499 2.9187
H 38 4.8384 4.6147 2.0509 6.1381 2.4337 3.6453
H 39 4.0630 3.9715 2.3986 5.4215 3.1347 3.3590
H 40 2.7431 3.5191 3.4493 4.4187 4.7469 2.6618
H 41 2.2901 1.8396 4.4846 3.3533 5.2290 4.6522
H 42 1.0813 2.5068 5.2382 2.8114 6.4565 4.2021
H 43 1.5968 2.5068 4.5132 3.2657 5.6798 3.7604
H 44 2.6200 1.4158 5.2650 3.1408 5.7996 5.6398
H 45 7.4274 8.4730 3.9961 9.1587 5.3507 2.3221
H 46 6.7868 7.9897 4.3974 8.5021 5.8999 2.1562
H 47 6.3162 5.9202 2.2160 7.5273 1.4537 4.5629
H 48 5.9202 6.3162 0.6200 7.5273 2.2160 1.9669
H 49 2.1115 1.5201 7.7213 0.6200 8.5397 7.2782
H 50 2.2901 2.2901 8.2476 0.6200 9.1725 7.5514
H 51 1.5201 2.1114 7.5902 0.6200 8.6120 6.7423
H 52 7.7364 7.5404 2.2159 9.0817 0.6200 4.7635
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.8298 0.0000
H 33 2.6163 2.7509 0.0000
H 34 2.2380 2.6163 0.8297 0.0000
H 35 1.6169 2.2129 1.6169 0.8704 0.0000
H 36 0.8704 1.6170 2.2129 1.6169 0.8297 0.0000
H 37 4.3708 4.2886 1.8824 2.6501 3.4904 4.0819
H 38 5.4523 5.2286 3.1338 3.9339 4.7505 5.2774
H 39 4.9333 4.8122 2.4692 3.2339 4.0769 4.6655
H 40 3.3355 3.5001 0.7493 1.2710 2.1412 2.8479
H 41 5.4276 5.6303 2.8795 3.2271 4.0458 4.8403
H 42 4.0087 4.4916 2.1983 1.8942 2.4044 3.2262
H 43 3.9922 4.3398 1.7417 1.7558 2.4909 3.3121
H 44 6.4022 6.6260 3.8761 4.1823 4.9739 5.7836
H 45 3.0035 2.1855 4.2706 4.4691 4.2971 3.7954
H 46 2.0301 1.2729 3.8031 3.8171 3.4825 2.8731
H 47 6.6124 6.2507 4.5251 5.3474 6.1233 6.5654
H 48 4.1866 3.6552 2.9706 3.7198 4.2396 4.3980
H 49 7.1517 7.6705 5.2539 5.0732 5.5349 6.3289
H 50 7.1618 7.7532 5.5324 5.2238 5.5593 6.3090
H 51 6.2877 6.8877 4.7370 4.3812 4.6884 5.4334
H 52 6.9825 6.4407 5.4084 6.2293 6.8840 7.1470
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 1.3134 0.0000
H 39 0.5869 0.7971 0.0000
H 40 1.4674 2.7806 2.0284 0.0000
H 41 2.0699 2.7986 2.1323 2.1302 0.0000
H 42 3.0239 4.2614 3.4644 1.7992 2.2128 0.0000
H 43 2.2365 3.4644 2.6674 1.1541 1.6309 0.7971
H 44 2.9436 3.3915 2.8665 3.1269 1.0000 2.9097
H 45 5.1767 5.6687 5.5492 4.9569 6.9743 6.3473
H 46 5.0583 5.7811 5.5142 4.5391 6.6456 5.7096
H 47 2.8022 1.5105 2.3074 4.2578 4.1761 5.7711
H 48 2.4518 2.3870 2.5515 3.2062 4.5215 5.0045
H 49 5.2762 6.1077 5.4328 4.6529 3.3111 3.1811
H 50 5.8194 6.7553 6.0411 5.0105 3.9665 3.3548
H 51 5.1982 6.2304 5.4809 4.2626 3.5064 2.5411
H 52 4.0311 2.9438 3.6813 5.3542 5.7398 7.0482
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 2.4959 0.0000
H 45 6.0088 7.9608 0.0000
H 46 5.4857 7.6453 1.0739 0.0000
H 47 4.9740 4.5862 6.2113 6.5592 0.0000
H 48 4.3255 5.3743 3.4247 3.7834 2.7974 0.0000
H 49 3.5194 2.9171 9.4983 8.8901 7.4371 7.6668
H 50 3.8564 3.7058 9.6921 9.0042 8.1373 8.1373
H 51 3.1165 3.4624 8.8495 8.1430 7.6667 7.4371
H 52 6.2665 6.2537 5.7980 6.4081 1.7289 2.7973
H 49 H 50 H 51 H 52
--------------------------------------------
H 49 0.0000
H 50 0.8768 0.0000
H 51 1.2399 0.8768 0.0000
H 52 9.0438 9.6990 9.1615 0.0000
ATOMIC CHARGES
O 1 -0.2735329572
O 2 -0.2739888163
O 3 -0.2737483277
O 4 -0.2750719850
O 5 -0.2522027604
N 6 -0.2883950240
N 7 -0.3020929874
N 8 -0.3277911671
N 9 -0.2871482204
N 10 -0.2290831334
N 11 -0.3481288170
N 12 -0.2439864185
C 13 0.1020413874
C 14 -0.0243498903
C 15 0.0155776341
C 16 -0.0349883940
C 17 0.2368856170
C 18 0.1049617641
C 19 0.2310351779
C 20 0.0159831674
C 21 0.1090461078
C 22 0.2344797507
C 23 0.0515293974
C 24 0.0375496383
C 25 0.2249654686
C 26 0.3088695113
C 27 0.0484653526
C 28 0.0123179087
C 29 0.0935050803
H 30 0.0596525079
H 31 0.0288330886
H 32 0.0288330886
H 33 0.0464641439
H 34 0.0464641439
H 35 0.0281048958
H 36 0.0281048958
H 37 0.0598260227
H 38 0.0350797316
H 39 0.0350797316
H 40 0.1495187518
H 41 0.0599695906
H 42 0.0381530329
H 43 0.0381530329
H 44 0.1510325618
H 45 0.1449873300
H 46 0.1449873300
H 47 0.1664842584
H 48 0.0847559439
H 49 0.0433867153
H 50 0.0433867153
H 51 0.0433867153
H 52 0.1026517066
BOND ANGLES
15 6 13 C3 Nam C3 107.997
6 13 14 Nam C3 C3 108.003
6 13 19 Nam C3 C2 126.000
6 13 30 Nam C3 HC 62.999
17 6 13 C2 Nam C3 126.001
6 13 14 Nam C3 C3 108.003
6 13 19 Nam C3 C2 126.000
6 13 30 Nam C3 HC 62.999
13 6 15 C3 Nam C3 107.997
6 15 16 Nam C3 C3 108.003
6 15 33 Nam C3 HC 84.000
6 15 34 Nam C3 HC 168.001
17 6 15 C2 Nam C3 126.001
6 15 16 Nam C3 C3 108.003
6 15 33 Nam C3 HC 84.000
6 15 34 Nam C3 HC 168.001
13 6 17 C3 Nam C2 126.001
6 17 18 Nam C2 C3 120.001
15 6 17 C3 Nam C2 126.001
6 17 18 Nam C2 C3 120.001
20 18 7 C3 C3 Nam 120.001
18 7 22 C3 Nam C2 120.001
18 7 40 C3 Nam HC 120.001
37 18 7 HC C3 Nam 60.002
18 7 22 C3 Nam C2 120.001
18 7 40 C3 Nam HC 120.001
40 7 22 HC Nam C2 119.998
22 7 40 C2 Nam HC 119.998
45 8 19 HC Nam C2 120.001
46 8 19 HC Nam C2 119.989
19 8 45 C2 Nam HC 120.001
46 8 45 HC Nam HC 120.010
19 8 46 C2 Nam HC 119.989
45 8 46 HC Nam HC 120.010
26 9 21 C2 Nam C3 119.999
9 21 22 Nam C3 C2 119.999
9 21 23 Nam C3 C3 120.001
9 21 41 Nam C3 HC 59.999
44 9 21 HC Nam C3 120.001
9 21 22 Nam C3 C2 119.999
9 21 23 Nam C3 C3 120.001
9 21 41 Nam C3 HC 59.999
21 9 26 C3 Nam C2 119.999
44 9 26 HC Nam C2 120.001
21 9 44 C3 Nam HC 120.001
26 9 44 C2 Nam HC 120.001
26 10 25 C2 Nam C2 120.001
28 10 25 C3 Nam C2 120.001
25 10 26 C2 Nam C2 120.001
28 10 26 C3 Nam C2 119.998
25 10 28 C2 Nam C3 120.001
10 28 49 Nam C3 HC 90.004
10 28 50 Nam C3 HC 179.974
10 28 51 Nam C3 HC 89.996
26 10 28 C2 Nam C3 119.998
10 28 49 Nam C3 HC 90.004
10 28 50 Nam C3 HC 179.974
10 28 51 Nam C3 HC 89.996
29 11 24 Car Nar Car 108.004
11 24 27 Nar Car Car 107.993
47 11 24 HC Nar Car 125.995
11 24 27 Nar Car Car 107.993
24 11 29 Car Nar Car 108.004
11 29 52 Nar Car HC 126.002
47 11 29 HC Nar Car 126.001
11 29 52 Nar Car HC 126.002
24 11 47 Car Nar HC 125.995
29 11 47 Car Nar HC 126.001
29 12 27 Car Nar Car 107.999
12 27 48 Nar Car HC 126.001
27 12 29 Car Nar Car 107.999
12 29 52 Nar Car HC 125.997
19 13 14 C2 C3 C3 125.997
13 14 16 C3 C3 C3 107.998
13 14 31 C3 C3 HC 168.001
13 14 32 C3 C3 HC 84.000
30 13 14 HC C3 C3 171.002
13 14 16 C3 C3 C3 107.998
13 14 31 C3 C3 HC 168.001
13 14 32 C3 C3 HC 84.000
14 13 19 C3 C3 C2 125.997
30 13 19 HC C3 C2 63.001
14 13 30 C3 C3 HC 171.002
19 13 30 C2 C3 HC 63.001
31 14 16 HC C3 C3 84.001
14 16 35 C3 C3 HC 167.999
14 16 36 C3 C3 HC 84.001
32 14 16 HC C3 C3 168.001
14 16 35 C3 C3 HC 167.999
14 16 36 C3 C3 HC 84.001
16 14 31 C3 C3 HC 84.001
32 14 31 HC C3 HC 84.001
16 14 32 C3 C3 HC 168.001
31 14 32 HC C3 HC 84.001
33 15 16 HC C3 C3 167.997
15 16 35 C3 C3 HC 84.002
15 16 36 C3 C3 HC 168.001
34 15 16 HC C3 C3 83.996
15 16 35 C3 C3 HC 84.002
15 16 36 C3 C3 HC 168.001
16 15 33 C3 C3 HC 167.997
34 15 33 HC C3 HC 84.000
16 15 34 C3 C3 HC 83.996
33 15 34 HC C3 HC 84.000
36 16 35 HC C3 HC 83.999
35 16 36 HC C3 HC 83.999
7 18 20 Nam C3 C3 120.001
18 20 24 C3 C3 Car 120.001
18 20 38 C3 C3 HC 159.996
18 20 39 C3 C3 HC 79.997
37 18 20 HC C3 C3 59.998
18 20 24 C3 C3 Car 120.001
18 20 38 C3 C3 HC 159.996
18 20 39 C3 C3 HC 79.997
7 18 37 Nam C3 HC 60.002
20 18 37 C3 C3 HC 59.998
38 20 24 HC C3 Car 80.004
20 24 27 C3 Car Car 126.002
39 20 24 HC C3 Car 160.002
20 24 27 C3 Car Car 126.002
24 20 38 Car C3 HC 80.004
39 20 38 HC C3 HC 79.999
24 20 39 Car C3 HC 160.002
38 20 39 HC C3 HC 79.999
23 21 22 C3 C3 C2 120.001
41 21 22 HC C3 C2 59.999
22 21 23 C2 C3 C3 120.001
21 23 25 C3 C3 C2 120.001
21 23 42 C3 C3 HC 159.996
21 23 43 C3 C3 HC 79.997
41 21 23 HC C3 C3 179.974
21 23 25 C3 C3 C2 120.001
21 23 42 C3 C3 HC 159.996
21 23 43 C3 C3 HC 79.997
22 21 41 C2 C3 HC 59.999
23 21 41 C3 C3 HC 179.974
42 23 25 HC C3 C2 80.004
43 23 25 HC C3 C2 160.002
25 23 42 C2 C3 HC 80.004
43 23 42 HC C3 HC 79.999
25 23 43 C2 C3 HC 160.002
42 23 43 HC C3 HC 79.999
50 28 49 HC C3 HC 90.000
51 28 49 HC C3 HC 179.974
49 28 50 HC C3 HC 90.000
51 28 50 HC C3 HC 90.000
49 28 51 HC C3 HC 179.974
50 28 51 HC C3 HC 90.000
TORSION ANGLES
15 6 13 14 0.026
15 6 13 19 179.974
15 6 13 30 179.974
17 6 13 14 179.974
17 6 13 19 0.026
17 6 13 30 0.026
13 6 15 16 0.026
13 6 15 33 179.974
13 6 15 34 179.974
17 6 15 16 179.974
17 6 15 33 0.026
17 6 15 34 0.026
13 6 17 1 0.026
13 6 17 18 179.974
15 6 17 1 179.974
15 6 17 18 0.026
17 18 7 22 179.974
17 18 7 40 0.026
20 18 7 22 0.026
20 18 7 40 179.974
37 18 7 22 0.026
37 18 7 40 179.974
18 7 22 3 0.026
18 7 22 21 179.974
40 7 22 3 179.974
40 7 22 21 0.026
45 8 19 2 0.026
45 8 19 13 179.974
46 8 19 2 179.974
46 8 19 13 0.026
26 9 21 22 179.974
26 9 21 23 0.026
26 9 21 41 179.974
44 9 21 22 0.026
44 9 21 23 179.974
44 9 21 41 0.026
21 9 26 5 179.974
21 9 26 10 0.026
44 9 26 5 0.026
44 9 26 10 179.974
26 10 25 4 179.974
26 10 25 23 0.026
28 10 25 4 0.026
28 10 25 23 179.974
25 10 26 5 179.974
25 10 26 9 0.026
28 10 26 5 0.026
28 10 26 9 179.974
25 10 28 49 179.974
25 10 28 50 0.026
25 10 28 51 0.026
26 10 28 49 0.026
26 10 28 50 179.974
26 10 28 51 179.974
29 11 24 20 179.974
29 11 24 27 0.026
47 11 24 20 0.026
47 11 24 27 179.974
24 11 29 12 0.026
24 11 29 52 179.974
47 11 29 12 179.974
47 11 29 52 0.026
29 12 27 24 0.026
29 12 27 48 179.974
27 12 29 11 0.026
27 12 29 52 179.974
6 13 14 16 0.026
6 13 14 31 179.974
6 13 14 32 179.974
19 13 14 16 179.974
19 13 14 31 0.026
19 13 14 32 0.026
30 13 14 16 0.026
30 13 14 31 179.974
30 13 14 32 179.974
6 13 19 2 0.026
6 13 19 8 179.974
14 13 19 2 179.974
14 13 19 8 0.026
30 13 19 2 0.026
30 13 19 8 179.974
13 14 16 15 0.026
13 14 16 35 179.974
13 14 16 36 179.974
31 14 16 15 179.974
31 14 16 35 0.026
31 14 16 36 0.026
32 14 16 15 179.974
32 14 16 35 0.026
32 14 16 36 0.026
6 15 16 14 0.026
6 15 16 35 179.974
6 15 16 36 179.974
33 15 16 14 179.974
33 15 16 35 0.026
33 15 16 36 0.026
34 15 16 14 179.974
34 15 16 35 0.026
34 15 16 36 0.026
1 17 18 7 179.974
1 17 18 20 0.026
1 17 18 37 0.026
6 17 18 7 0.026
6 17 18 20 179.974
6 17 18 37 179.974
7 18 20 24 179.974
7 18 20 38 0.026
7 18 20 39 0.026
17 18 20 24 0.026
17 18 20 38 179.974
17 18 20 39 179.974
37 18 20 24 179.974
37 18 20 38 0.026
37 18 20 39 0.026
18 20 24 11 179.974
18 20 24 27 0.026
38 20 24 11 0.026
38 20 24 27 179.974
39 20 24 11 0.026
39 20 24 27 179.974
9 21 22 3 0.026
9 21 22 7 179.974
23 21 22 3 179.974
23 21 22 7 0.026
41 21 22 3 0.026
41 21 22 7 179.974
9 21 23 25 0.026
9 21 23 42 179.974
9 21 23 43 179.974
22 21 23 25 179.974
22 21 23 42 0.026
22 21 23 43 0.026
41 21 23 25 180.000
41 21 23 42 180.000
41 21 23 43 180.000
21 23 25 4 179.974
21 23 25 10 0.026
42 23 25 4 0.026
42 23 25 10 179.974
43 23 25 4 0.026
43 23 25 10 179.974
11 24 27 12 0.026
11 24 27 48 179.974
20 24 27 12 179.974
20 24 27 48 0.026
CHIRAL ATOMS
C 13 is chiral: clockwise
C 18 is chiral: counterclockwise
C 21 is chiral: counterclockwise
|