|
Pazinaclone |
|
|
|
ID: API-29021 CAS:103255-66-9 Supplier:APIchem SMILES:Clc1nc2nc(N3C(CC(=O)N4CCC5(OCCO5)CC4)c4c(C3=O)cccc4)ccc2cc1 ChemMol.com FORMULA: C25H23ClN4O4
MASS: 478.9275
EXACT MASS: 478.1407829
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 O 4 O 5 N 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 10.2027 0.0000
O 3 9.0577 1.6180 0.0000
O 4 8.1391 4.0882 4.4177 0.0000
O 5 4.9008 7.9230 7.5128 4.3705 0.0000
N 6 8.0012 2.7113 2.7113 1.7320 5.2176 0.0000
N 7 5.2622 6.1898 5.7365 2.9905 1.7763 3.5072
N 8 3.5302 7.3329 6.5483 4.6554 1.9835 4.8131
N 9 1.7702 8.7163 7.7157 6.3896 3.2799 6.3671
C 10 9.2081 1.0000 1.0000 3.6055 7.1113 2.0000
C 11 8.2336 1.9972 1.0893 3.4641 6.4300 1.7320
C 12 9.5603 1.0893 1.9972 3.0000 6.9370 1.7320
C 13 7.5768 2.6767 2.0886 2.6457 5.4471 1.0000
C 14 9.0008 2.0886 2.6767 2.0000 6.0373 1.0000
C 15 6.1850 5.3564 5.0881 2.0000 2.5788 2.6457
C 16 6.5298 4.4177 4.0882 1.7320 3.5105 1.7320
C 17 7.5256 3.6779 3.6779 1.0000 4.3069 1.0000
C 18 9.9825 1.6180 0.9999 5.2207 8.5013 3.5739
C 19 10.6433 0.9999 1.6180 5.0521 8.7284 3.5739
C 20 6.8440 5.7378 5.7205 1.8351 2.5818 3.0842
C 21 6.4448 6.7264 6.6363 2.8203 1.7763 4.0512
C 22 5.4513 6.9659 6.6410 3.3737 1.0000 4.2550
C 23 4.4273 6.3643 5.6588 3.7123 2.1683 3.8158
C 24 7.8431 5.4663 5.7313 1.3784 3.4782 3.0200
C 25 7.1349 7.3840 7.4486 3.3276 2.2533 4.7876
C 26 8.4194 6.2578 6.6550 2.2402 3.7443 3.9534
C 27 8.0982 7.1751 7.4570 3.0992 3.2418 4.7465
C 28 4.6529 5.6945 4.8247 3.7052 3.1646 3.3488
C 29 4.0693 6.1334 5.0391 4.6440 3.8158 4.0589
C 30 2.7152 7.6786 6.7078 5.4324 2.9121 5.3316
C 31 3.0693 7.1333 6.0208 5.4276 3.7139 5.0081
C 32 2.7152 7.6981 6.4373 6.3810 4.6639 5.7980
C 33 1.7703 8.7336 7.4785 7.2238 4.9203 6.7675
C 34 1.0001 9.2027 8.0645 7.2276 4.3215 7.0203
H 35 9.9969 1.3693 2.5794 2.9561 7.1126 2.0295
H 36 10.0834 0.5724 1.9536 3.5889 7.5556 2.3451
H 37 8.5021 1.9536 0.5724 4.0761 6.9749 2.3451
H 38 7.7257 2.5794 1.3693 3.7220 6.2476 2.0295
H 39 8.8989 2.6839 3.2699 1.4332 5.6402 1.0813
H 40 9.5807 2.0896 3.0240 2.1944 6.4366 1.5968
H 41 7.1790 3.0240 2.0896 3.1512 5.4656 1.5968
H 42 7.0570 3.2699 2.6839 2.4059 4.8347 1.0813
H 43 5.7463 5.2971 4.8446 2.3946 2.6733 2.6330
H 44 6.6058 3.9809 3.5155 2.0295 4.0166 1.4156
H 45 5.9312 4.7776 4.2482 2.3451 3.2647 2.1828
H 46 10.5066 2.0014 1.6116 5.8033 9.1201 4.1782
H 47 9.7143 2.1990 1.1202 5.5314 8.5470 3.8311
H 48 11.1594 1.1202 2.1990 5.1734 9.0394 3.8311
H 49 11.0567 1.6116 2.0014 5.6719 9.3050 4.1782
H 50 8.1503 4.8852 5.2399 0.8249 3.9873 2.5430
H 51 7.0173 7.9868 8.0077 3.9423 2.1272 5.3688
H 52 9.0337 6.2368 6.7816 2.3943 4.3603 4.1243
H 53 8.5449 7.6721 8.0203 3.6282 3.6504 5.3093
H 54 5.2631 5.0821 4.2627 3.2342 3.4806 2.7392
H 55 4.4106 5.8511 4.6472 4.8124 4.4135 4.0032
H 56 3.2148 7.4712 6.1324 6.5008 5.1645 5.7556
H 57 1.8858 9.1122 7.7961 7.7845 5.5319 7.2534
N 7 N 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 1.7320 0.0000
N 9 3.4922 1.7603 0.0000
C 10 5.3511 6.3976 7.7389 0.0000
C 11 4.6537 5.5371 6.8009 1.0000 0.0000
C 12 5.2388 6.5052 7.9907 1.0000 1.7320 0.0000
C 13 3.6729 4.6667 6.0479 1.7320 1.0000 2.0000
C 14 4.3906 5.7824 7.3605 1.7320 2.0000 1.0000
C 15 0.9941 2.6708 4.4218 4.5826 4.0000 4.3589
C 16 1.7764 3.1646 4.8195 3.6055 3.0000 3.4641
C 17 2.6708 4.1575 5.8193 3.0000 2.6457 2.6457
C 18 6.7251 7.5450 8.6829 1.6180 2.0714 2.4541
C 19 6.9691 7.9786 9.2496 1.6180 2.4541 2.0714
C 20 1.6095 3.3236 5.0756 5.0840 4.6537 4.6765
C 21 1.6095 3.0518 4.7127 6.0456 5.5561 5.6709
C 22 0.9941 2.0845 3.7196 6.1826 5.5524 5.9633
C 23 1.0000 1.0000 2.6799 5.4453 4.6194 5.5153
C 24 2.5962 4.3197 6.0742 4.9629 4.7267 4.3777
C 25 2.5962 3.8982 5.4582 6.7849 6.3850 6.3042
C 26 3.3001 4.9540 6.6692 5.8409 5.6780 5.1719
C 27 3.3000 4.7759 6.3973 6.6946 6.4384 6.0859
C 28 1.7320 1.7321 3.0416 4.7320 3.8341 4.9492
C 29 2.6457 2.0000 2.6902 5.1391 4.1693 5.5199
C 30 2.6457 1.0000 1.0416 6.7042 5.7742 6.9492
C 31 2.9999 1.7320 1.7760 6.1390 5.1675 6.5091
C 32 4.0415 2.6902 2.0693 6.6983 5.7023 7.1829
C 33 4.6535 3.0693 1.8001 7.7336 6.7392 8.1974
C 34 4.4240 2.7087 1.0416 8.2080 7.2340 8.5655
H 35 5.4717 6.8415 8.3874 1.5968 2.3451 0.6200
H 36 5.8520 7.0890 8.5427 1.0813 2.0295 0.6200
H 37 5.2001 5.9783 7.1462 1.0813 0.6200 2.0295
H 38 4.4801 5.1891 6.3514 1.5968 0.6200 2.3451
H 39 4.0697 5.5699 7.2132 2.3451 2.5068 1.5967
H 40 4.8510 6.3117 7.9220 2.0295 2.5068 1.0812
H 41 3.6964 4.4675 5.7227 2.0295 1.0812 2.5068
H 42 3.0590 4.0633 5.4882 2.3451 1.5967 2.5068
H 43 0.9014 2.2992 4.0043 4.4504 3.7591 4.3639
H 44 2.2458 3.4059 4.9546 3.1102 2.4267 3.1022
H 45 1.4887 2.6323 4.2381 3.8981 3.1670 3.8917
H 46 7.3438 8.1419 9.2450 2.1990 2.6902 2.9572
H 47 6.7749 7.4589 8.4926 2.0015 2.1811 2.9309
H 48 7.3003 8.3983 9.7268 2.0015 2.9309 2.1811
H 49 7.5392 8.4941 9.7115 2.1990 2.9572 2.6902
H 50 2.8922 4.6215 6.3814 4.4294 4.2724 3.7959
H 51 2.8922 3.9682 5.4050 7.3685 6.9359 6.9100
H 52 3.8842 5.5576 7.2804 5.9148 5.8556 5.1668
H 53 3.8843 5.2992 6.8740 7.2335 7.0153 6.5853
H 54 1.8396 2.2901 3.6615 4.1261 3.2476 4.3293
H 55 3.1408 2.6200 3.1850 4.8512 3.8590 5.3312
H 56 4.3807 3.1810 2.6892 6.4765 5.4766 7.0348
H 57 5.2632 3.6892 2.3593 8.1143 7.1150 8.6281
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.7320 0.0000
C 15 3.0000 3.4641 0.0000
C 16 2.0000 2.6457 1.0000 0.0000
C 17 1.7320 1.7320 1.7320 1.0000 0.0000
C 18 3.0608 3.3317 6.0499 5.0521 4.5663 0.0000
C 19 3.3317 3.0608 6.1914 5.2207 4.5663 1.0000
C 20 3.6728 3.7016 0.9940 1.7763 2.0845 6.6369
C 21 4.5609 4.7001 1.6117 2.5818 3.0568 7.5740
C 22 4.5573 5.0498 1.6094 2.5787 3.3235 7.6180
C 23 3.7139 4.7826 1.7764 2.1683 3.1646 6.6586
C 24 3.8192 3.3778 1.8227 2.2532 2.0895 6.5709
C 25 5.4048 5.3091 2.5576 3.4782 3.7900 8.3552
C 26 4.7954 4.1840 2.6956 3.2418 3.0636 7.4579
C 27 5.5053 5.0886 2.9791 3.7443 3.7927 8.3028
C 28 3.0186 4.3481 2.0846 1.9835 2.9370 5.8190
C 29 3.5235 5.0500 3.0842 2.9120 3.8089 5.9976
C 30 5.0081 6.3271 3.5072 3.8158 4.8131 7.6835
C 31 4.5166 6.0054 3.6729 3.7139 4.6666 6.9685
C 32 5.1856 6.7800 4.6919 4.6518 5.5670 7.3289
C 33 6.1977 7.7584 5.4219 5.5138 6.4649 8.3664
C 34 6.5794 8.0203 5.3064 5.5858 6.5758 8.9950
H 35 2.5068 1.0812 4.5429 3.7220 2.8113 2.9179
H 36 2.5068 1.5967 4.9779 4.0761 3.2657 2.1473
H 37 1.5967 2.5068 4.5875 3.5889 3.2657 1.5668
H 38 1.0812 2.5068 3.9399 2.9561 2.8113 2.3582
H 39 2.0295 0.6200 3.1022 2.4059 1.4156 3.9503
H 40 2.3451 0.6200 3.8917 3.1512 2.1829 3.5353
H 41 0.6200 2.3451 3.1671 2.1944 2.1829 3.0895
H 42 0.6200 2.0295 2.4267 1.4332 1.4156 3.6673
H 43 2.7738 3.5507 0.6200 0.9061 1.8697 5.8299
H 44 1.4332 2.4059 1.5967 0.6200 1.0813 4.4935
H 45 2.1943 3.1512 1.0813 0.6200 1.5967 5.2382
H 46 3.6808 3.8802 6.6694 5.6719 5.1738 0.6201
H 47 3.1769 3.7317 6.1725 5.1734 4.7972 0.6201
H 48 3.7317 3.1769 6.4755 5.5314 4.7972 1.6117
H 49 3.8802 3.6808 6.7815 5.8033 5.1738 1.1202
H 50 3.4172 2.7987 1.9871 2.1272 1.7003 6.0452
H 51 5.9473 5.9172 3.0272 3.9874 4.3690 8.9270
H 52 5.0299 4.2081 3.2151 3.6503 3.3200 7.5301
H 53 6.0949 5.5945 3.5979 4.3603 4.3728 8.8474
H 54 2.4054 3.7392 1.8718 1.5048 2.3964 5.2612
H 55 3.3373 4.9666 3.4460 3.1031 3.9078 5.5768
H 56 5.0580 6.7141 4.9351 4.7712 5.6318 6.9856
H 57 6.6339 8.2358 6.0136 6.0645 6.9997 8.6510
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 6.6461 0.0000
C 21 7.6229 1.0000 0.0000
C 22 7.7952 1.6117 0.9940 0.0000
C 23 7.0413 2.5788 2.5788 1.7764 0.0000
C 24 6.4297 1.0000 1.7320 2.5575 3.5400 0.0000
C 25 8.3197 1.7320 1.0000 1.8227 3.5401 2.0000
C 26 7.2423 1.7321 2.0001 2.9792 4.2912 1.0000
C 27 8.1479 2.0000 1.7321 2.6955 4.2911 1.7320
C 28 6.2861 3.0519 3.3235 2.6708 1.0000 3.8982
C 29 6.5976 4.0464 4.2550 3.5071 1.7320 4.8977
C 30 8.2261 4.2551 4.0464 3.0842 1.7320 5.2394
C 31 7.5897 4.5573 4.5573 3.6729 2.0000 5.4877
C 32 8.0453 5.5923 5.5951 4.6974 3.0415 6.5121
C 33 9.0869 6.2537 6.1110 5.1535 3.6766 7.2149
C 34 9.6466 6.0277 5.7241 4.7344 3.5321 7.0199
H 35 2.3582 4.7327 5.7326 6.1221 5.8431 4.3062
H 36 1.5668 5.2904 6.2862 6.5829 6.1042 4.9626
H 37 2.1473 5.2653 6.1573 6.1192 5.0948 5.3463
H 38 2.9179 4.6943 5.5377 5.4232 4.3196 4.8950
H 39 3.6673 3.2100 4.2092 4.6426 4.5742 2.7994
H 40 3.0895 3.9989 4.9964 5.4394 5.3124 3.5297
H 41 3.5353 3.9533 4.7714 4.6388 3.5691 4.2280
H 42 3.9503 3.1686 4.0141 3.9577 3.1015 3.4340
H 43 6.0683 1.6094 2.0957 1.8123 1.3247 2.4267
H 44 4.7274 2.3930 3.1957 3.1257 2.4134 2.7969
H 45 5.5129 2.0449 2.6661 2.4247 1.6335 2.7097
H 46 1.1202 7.2487 8.1898 8.2381 7.2651 7.1618
H 47 1.6117 6.8318 7.7368 7.7020 6.6164 6.8509
H 48 0.6201 6.8517 7.8425 8.0849 7.4417 6.5479
H 49 0.6201 7.2561 8.2293 8.3811 7.5726 7.0494
H 50 5.8587 1.4157 2.2900 3.0271 3.7625 0.6200
H 51 8.9154 2.2901 1.4159 1.9872 3.7626 2.6200
H 52 7.2332 2.2900 2.6200 3.5979 4.8667 1.4157
H 53 8.6545 2.6201 2.2902 3.2152 4.8668 2.2901
H 54 5.6932 2.8658 3.3194 2.8318 1.4157 3.6084
H 55 6.2380 4.4328 4.7387 4.0485 2.2900 5.2214
H 56 7.7495 5.8753 5.9693 5.1134 3.3912 6.7557
H 57 9.4124 6.8592 6.7297 5.7734 4.2806 7.8145
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.7320 0.0000
C 27 1.0000 1.0000 0.0000
C 28 4.3197 4.7760 4.9540 0.0000
C 29 5.2394 5.7735 5.9216 1.0000 0.0000
C 30 4.8977 5.9216 5.7735 2.0000 1.7320 0.0000
C 31 5.4877 6.2818 6.2818 1.7320 1.0000 1.0000
C 32 6.5170 7.3194 7.3216 2.6799 1.7603 1.7760
C 33 6.9661 7.9522 7.8404 3.5321 2.7087 2.0693
C 34 6.4918 7.6589 7.4222 3.6766 3.0693 1.8001
H 35 6.2826 5.0152 5.9679 5.3554 5.9902 7.3490
H 36 6.9054 5.7268 6.6577 5.5032 6.0250 7.5013
H 37 6.9972 6.2954 7.0584 4.2534 4.4731 6.1365
H 38 6.4202 5.8749 6.5684 3.4612 3.6835 5.3399
H 39 4.7605 3.5752 4.4939 4.2643 5.0542 6.1955
H 40 5.5140 4.2308 5.1838 4.9290 5.6555 6.8939
H 41 5.6703 5.2213 5.8651 2.7559 3.1098 4.6940
H 42 4.8927 4.4292 5.0686 2.4476 3.0418 4.4466
H 43 3.0810 3.3151 3.5765 1.4716 2.4714 3.0379
H 44 4.0982 3.7955 4.3465 1.9569 2.7587 3.9218
H 45 3.6326 3.6648 4.0444 1.3638 2.3047 3.2219
H 46 8.9638 8.0353 8.8936 6.4128 6.5556 8.2548
H 47 8.5618 7.7706 8.5771 5.7269 5.8031 7.5175
H 48 8.4850 7.3052 8.2417 6.7314 7.0991 8.6957
H 49 8.9350 7.8617 8.7680 6.7858 7.0394 8.6980
H 50 2.6199 1.4158 2.2900 3.9681 4.9535 5.4908
H 51 0.6201 2.2901 1.4158 4.6216 5.4909 4.9536
H 52 2.2900 0.6199 1.4158 5.2991 6.2990 6.5180
H 53 1.4158 1.4158 0.6200 5.5576 6.5180 6.2991
H 54 4.3165 4.5425 4.8415 0.6200 1.4158 2.6200
H 55 5.7337 6.1387 6.3631 1.4158 0.6200 2.2900
H 56 6.9185 7.6074 7.6801 2.8620 1.8710 2.3299
H 57 7.5861 8.5630 8.4596 4.0814 3.2061 2.6893
C 31 C 32 C 33 C 34 H 35 H 36
------------------------------------------------------------------
C 31 0.0000
C 32 1.0416 0.0000
C 33 1.8001 1.0416 0.0000
C 34 2.0693 1.8001 1.0417 0.0000
H 35 6.9675 7.6842 8.6865 9.0081 0.0000
H 36 7.0209 7.6513 8.6764 9.0856 0.7971 0.0000
H 37 5.4581 5.8985 6.9400 7.5072 2.6463 2.1562
H 38 4.6728 5.1497 6.1901 6.7287 2.9532 2.6463
H 39 5.9704 6.8089 7.7533 7.9352 1.5278 2.1652
H 40 6.6031 7.3915 8.3642 8.6052 0.7846 1.5278
H 41 4.1097 4.7016 5.7290 6.1790 3.0556 2.9499
H 42 4.0179 4.7551 5.7443 6.0644 2.9499 3.0557
H 43 3.1047 4.1091 4.8779 4.8338 4.6278 4.9729
H 44 3.6587 4.5188 5.4456 5.6332 3.4440 3.6945
H 45 3.0939 4.0359 4.8938 4.9791 4.2096 4.4882
H 46 7.5156 7.8324 8.8646 9.5250 3.3601 2.5665
H 47 6.7478 7.0288 8.0572 8.7382 3.4424 2.6991
H 48 8.0962 8.5895 9.6306 10.1605 2.3054 1.5855
H 49 8.0222 8.4222 9.4619 10.0647 2.9529 2.1703
H 50 5.6338 6.6341 7.4008 7.2881 3.6986 4.3708
H 51 5.6338 6.6421 7.0041 6.4464 6.8982 7.5139
H 52 6.8468 7.8804 8.5374 8.2648 4.9382 5.6865
H 53 6.8469 7.8838 8.3684 7.9075 6.4295 7.1424
H 54 2.2901 3.1709 4.0792 4.2811 4.7385 4.8841
H 55 1.4157 1.8547 2.8837 3.4192 5.8414 5.7966
H 56 1.4558 0.6200 1.4558 2.3593 7.5645 7.4686
H 57 2.3594 1.4559 0.6200 1.4558 9.1358 9.0857
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7971 0.0000
H 39 3.0557 2.9499 0.0000
H 40 2.9499 3.0556 0.7971 0.0000
H 41 1.5278 0.7846 2.6463 2.9532 0.0000
H 42 2.1652 1.5278 2.1562 2.6463 0.7971 0.0000
H 43 4.3143 3.6111 3.2853 4.0456 2.8266 2.1626
H 44 3.0000 2.3438 2.3122 2.9753 1.5763 0.8348
H 45 3.7117 2.9999 2.9753 3.6917 2.2153 1.5762
H 46 2.1703 2.9529 4.5002 4.0301 3.6975 4.2866
H 47 1.5855 2.3054 4.3403 4.0046 3.0824 3.7505
H 48 2.6991 3.4424 3.7505 3.0824 4.0046 4.3403
H 49 2.5665 3.3601 4.2866 3.6975 4.0301 4.5002
H 50 4.8877 4.4983 2.2057 2.9189 3.8827 3.1066
H 51 7.5435 6.9423 5.3743 6.1313 6.1808 5.4156
H 52 6.4644 6.1099 3.5884 4.1634 5.5026 4.7252
H 53 7.6352 7.1632 4.9886 5.6454 6.4686 5.6716
H 54 3.6947 2.9119 3.6805 4.3264 2.1780 1.8284
H 55 4.0934 3.3244 5.0469 5.5835 2.8471 2.9373
H 56 5.6133 4.8969 6.7994 7.3322 4.5299 4.6863
H 57 7.2729 6.5459 8.2599 8.8472 6.1366 6.2106
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 1.3446 0.0000
H 45 0.6135 0.7970 0.0000
H 46 6.4492 5.1135 5.8564 0.0000
H 47 5.8944 4.5853 5.2884 0.8298 0.0000
H 48 6.4047 5.0790 5.8739 1.6170 2.2130 0.0000
H 49 6.6378 5.2938 6.0719 0.8704 1.6170 0.8298
H 50 2.5291 2.5818 2.6744 6.6262 6.3549 5.9559
H 51 3.4978 4.6045 4.0786 9.5385 9.1162 9.0911
H 52 3.8287 4.1629 4.1248 8.0878 7.8846 7.2434
H 53 4.1927 4.9596 4.6643 9.4314 9.1394 8.7209
H 54 1.2650 1.3686 0.9180 5.8629 5.2029 6.1272
H 55 2.8261 2.8281 2.5368 6.1133 5.3379 6.7661
H 56 4.3301 4.5591 4.1710 7.4631 6.6473 8.3124
H 57 5.4589 5.9627 5.4451 9.1248 8.3065 9.9716
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 6.4788 0.0000
H 51 9.5291 3.2400 0.0000
H 52 7.8484 1.6199 2.8059 0.0000
H 53 9.2743 2.8059 1.6200 1.6200 0.0000
H 54 6.2043 3.5924 4.6901 5.0239 5.4576 0.0000
H 55 6.6462 5.2104 6.0200 6.6353 6.9696 1.6201
H 56 8.0929 6.8244 7.0838 8.1480 8.2580 3.2668
H 57 9.7587 7.9863 7.6212 9.1455 8.9884 4.6048
H 55 H 56 H 57
---------------------------------
H 55 0.0000
H 56 1.7531 0.0000
H 57 3.2971 1.6658 0.0000
ATOMIC CHARGES
Cl 1 -0.0619451074
O 2 -0.3462371644
O 3 -0.3462371644
O 4 -0.2755257074
O 5 -0.2695649639
N 6 -0.3010688160
N 7 -0.2440193186
N 8 -0.2121993430
N 9 -0.2158306177
C 10 0.1729835060
C 11 0.0172692772
C 12 0.0172692772
C 13 0.0195376524
C 14 0.0195376524
C 15 0.0665864853
C 16 0.0473135915
C 17 0.2176766580
C 18 0.0743773607
C 19 0.0743773607
C 20 -0.0140236847
C 21 0.0422507587
C 22 0.2527746286
C 23 0.1307013267
C 24 -0.0560547952
C 25 -0.0492925605
C 26 -0.0614030726
C 27 -0.0610254375
C 28 -0.0205752926
C 29 -0.0477895599
C 30 0.1633139154
C 31 0.0194093621
C 32 -0.0481932056
C 33 -0.0241005589
C 34 0.1316413340
H 35 0.0332240787
H 36 0.0332240787
H 37 0.0332240787
H 38 0.0332240787
H 39 0.0466110049
H 40 0.0466110049
H 41 0.0466110049
H 42 0.0466110049
H 43 0.0559455705
H 44 0.0380091067
H 45 0.0380091067
H 46 0.0583723381
H 47 0.0583723381
H 48 0.0583723381
H 49 0.0583723381
H 50 0.0621081773
H 51 0.0625126617
H 52 0.0617676339
H 53 0.0617780224
H 54 0.0652119291
H 55 0.0625633325
H 56 0.0625486347
H 57 0.0647823612
BOND ANGLES
19 2 10 C3 O3 C3 108.001
2 10 11 O3 C3 C3 173.999
2 10 12 O3 C3 C3 66.002
10 2 19 C3 O3 C3 108.001
2 19 48 O3 C3 HC 84.008
2 19 49 O3 C3 HC 167.998
18 3 10 C3 O3 C3 108.001
3 10 11 O3 C3 C3 66.002
3 10 12 O3 C3 C3 173.999
10 3 18 C3 O3 C3 108.001
3 18 19 O3 C3 C3 108.000
3 18 46 O3 C3 HC 167.998
3 18 47 O3 C3 HC 84.008
14 6 13 C3 Nam C3 119.999
6 13 41 Nam C3 HC 160.002
6 13 42 Nam C3 HC 80.004
17 6 13 C2 Nam C3 120.001
6 13 41 Nam C3 HC 160.002
6 13 42 Nam C3 HC 80.004
13 6 14 C3 Nam C3 119.999
6 14 39 Nam C3 HC 80.004
6 14 40 Nam C3 HC 160.002
17 6 14 C2 Nam C3 120.001
6 14 39 Nam C3 HC 80.004
6 14 40 Nam C3 HC 160.002
13 6 17 C3 Nam C2 120.001
14 6 17 C3 Nam C2 120.001
22 7 15 C2 Nam C3 108.092
7 15 16 Nam C3 C3 125.948
7 15 20 Nam C3 Car 108.101
7 15 43 Nam C3 HC 62.972
23 7 15 Car Nam C3 125.951
7 15 16 Nam C3 C3 125.948
7 15 20 Nam C3 Car 108.101
7 15 43 Nam C3 HC 62.972
15 7 22 C3 Nam C2 108.092
23 7 22 Car Nam C2 125.957
15 7 23 C3 Nam Car 125.951
7 23 28 Nam Car Car 120.001
22 7 23 C2 Nam Car 125.957
7 23 28 Nam Car Car 120.001
30 8 23 Car Nar Car 119.995
8 23 28 Nar Car Car 120.003
23 8 30 Car Nar Car 119.995
8 30 31 Nar Car Car 120.001
34 9 30 Car Nar Car 119.562
9 30 31 Nar Car Car 120.883
30 9 34 Car Nar Car 119.562
12 10 11 C3 C3 C3 119.999
10 11 13 C3 C3 C3 120.001
10 11 37 C3 C3 HC 80.004
10 11 38 C3 C3 HC 160.002
11 10 12 C3 C3 C3 119.999
10 12 14 C3 C3 C3 120.001
10 12 35 C3 C3 HC 160.002
10 12 36 C3 C3 HC 80.004
37 11 13 HC C3 C3 159.996
11 13 41 C3 C3 HC 79.997
11 13 42 C3 C3 HC 159.996
38 11 13 HC C3 C3 79.997
11 13 41 C3 C3 HC 79.997
11 13 42 C3 C3 HC 159.996
13 11 37 C3 C3 HC 159.996
38 11 37 HC C3 HC 79.999
13 11 38 C3 C3 HC 79.997
37 11 38 HC C3 HC 79.999
35 12 14 HC C3 C3 79.997
12 14 39 C3 C3 HC 159.996
12 14 40 C3 C3 HC 79.997
36 12 14 HC C3 C3 159.996
12 14 39 C3 C3 HC 159.996
12 14 40 C3 C3 HC 79.997
14 12 35 C3 C3 HC 79.997
36 12 35 HC C3 HC 79.999
14 12 36 C3 C3 HC 159.996
35 12 36 HC C3 HC 79.999
42 13 41 HC C3 HC 79.999
41 13 42 HC C3 HC 79.999
40 14 39 HC C3 HC 79.999
39 14 40 HC C3 HC 79.999
20 15 16 Car C3 C3 125.951
15 16 17 C3 C3 C2 120.001
15 16 44 C3 C3 HC 159.996
15 16 45 C3 C3 HC 80.006
43 15 16 HC C3 C3 62.976
15 16 17 C3 C3 C2 120.001
15 16 44 C3 C3 HC 159.996
15 16 45 C3 C3 HC 80.006
16 15 20 C3 C3 Car 125.951
15 20 21 C3 Car Car 107.850
15 20 24 C3 Car Car 132.149
43 15 20 HC C3 Car 171.073
15 20 21 C3 Car Car 107.850
15 20 24 C3 Car Car 132.149
16 15 43 C3 C3 HC 62.976
20 15 43 Car C3 HC 171.073
44 16 17 HC C3 C2 80.004
45 16 17 HC C3 C2 159.993
17 16 44 C2 C3 HC 80.004
45 16 44 HC C3 HC 79.990
17 16 45 C2 C3 HC 159.993
44 16 45 HC C3 HC 79.990
46 18 19 HC C3 C3 84.002
18 19 48 C3 C3 HC 167.992
18 19 49 C3 C3 HC 84.002
47 18 19 HC C3 C3 167.992
18 19 48 C3 C3 HC 167.992
18 19 49 C3 C3 HC 84.002
19 18 46 C3 C3 HC 84.002
47 18 46 HC C3 HC 83.991
19 18 47 C3 C3 HC 167.992
46 18 47 HC C3 HC 83.991
49 19 48 HC C3 HC 83.991
48 19 49 HC C3 HC 83.991
24 20 21 Car Car Car 120.001
20 21 22 Car Car C2 107.854
20 21 25 Car Car Car 119.995
21 20 24 Car Car Car 120.001
20 24 26 Car Car Car 120.003
20 24 50 Car Car HC 119.999
25 21 22 Car Car C2 132.151
22 21 25 C2 Car Car 132.151
21 25 27 Car Car Car 120.003
21 25 51 Car Car HC 120.001
50 24 26 HC Car Car 119.998
24 26 27 Car Car Car 119.995
24 26 52 Car Car HC 119.997
26 24 50 Car Car HC 119.998
51 25 27 HC Car Car 119.996
25 27 53 Car Car HC 120.001
27 25 51 Car Car HC 119.996
52 26 27 HC Car Car 120.008
26 27 53 Car Car HC 119.997
27 26 52 Car Car HC 120.008
54 28 29 HC Car Car 120.009
28 29 31 Car Car Car 120.005
28 29 55 Car Car HC 120.000
29 28 54 Car Car HC 120.009
55 29 31 HC Car Car 119.995
29 31 32 Car Car Car 119.120
31 29 55 Car Car HC 119.995
56 32 33 HC Car Car 120.222
32 33 34 Car Car Car 119.558
32 33 57 Car Car HC 120.230
33 32 56 Car Car HC 120.222
57 33 34 HC Car Car 120.212
34 33 57 Car Car HC 120.212
TORSION ANGLES
19 2 10 3 0.026
19 2 10 11 0.026
19 2 10 12 179.974
10 2 19 18 0.026
10 2 19 48 179.974
10 2 19 49 179.974
18 3 10 2 0.026
18 3 10 11 179.974
18 3 10 12 0.026
10 3 18 19 0.026
10 3 18 46 179.974
10 3 18 47 179.974
14 6 13 11 0.026
14 6 13 41 179.974
14 6 13 42 179.974
17 6 13 11 179.974
17 6 13 41 0.026
17 6 13 42 0.026
13 6 14 12 0.026
13 6 14 39 179.974
13 6 14 40 179.974
17 6 14 12 179.974
17 6 14 39 0.026
17 6 14 40 0.026
13 6 17 4 179.974
13 6 17 16 0.026
14 6 17 4 0.026
14 6 17 16 179.974
22 7 15 16 179.974
22 7 15 20 0.026
22 7 15 43 179.974
23 7 15 16 0.026
23 7 15 20 179.974
23 7 15 43 0.026
15 7 22 5 179.974
15 7 22 21 0.026
23 7 22 5 0.026
23 7 22 21 179.974
15 7 23 8 179.974
15 7 23 28 0.026
22 7 23 8 0.026
22 7 23 28 179.974
30 8 23 7 179.974
30 8 23 28 0.026
23 8 30 9 179.974
23 8 30 31 0.026
34 9 30 8 179.974
34 9 30 31 0.026
30 9 34 1 179.974
30 9 34 33 0.026
2 10 11 13 179.974
2 10 11 37 0.026
2 10 11 38 0.026
3 10 11 13 179.974
3 10 11 37 0.026
3 10 11 38 0.026
12 10 11 13 0.026
12 10 11 37 179.974
12 10 11 38 179.974
2 10 12 14 179.974
2 10 12 35 0.026
2 10 12 36 0.026
3 10 12 14 179.974
3 10 12 35 0.026
3 10 12 36 0.026
11 10 12 14 0.026
11 10 12 35 179.974
11 10 12 36 179.974
10 11 13 6 0.026
10 11 13 41 179.974
10 11 13 42 179.974
37 11 13 6 179.974
37 11 13 41 0.026
37 11 13 42 0.026
38 11 13 6 179.974
38 11 13 41 0.026
38 11 13 42 0.026
10 12 14 6 0.026
10 12 14 39 179.974
10 12 14 40 179.974
35 12 14 6 179.974
35 12 14 39 0.026
35 12 14 40 0.026
36 12 14 6 179.974
36 12 14 39 0.026
36 12 14 40 0.026
7 15 16 17 179.974
7 15 16 44 0.026
7 15 16 45 0.026
20 15 16 17 0.026
20 15 16 44 179.974
20 15 16 45 179.974
43 15 16 17 179.974
43 15 16 44 0.026
43 15 16 45 0.026
7 15 20 21 0.026
7 15 20 24 179.974
16 15 20 21 179.974
16 15 20 24 0.026
43 15 20 21 0.026
43 15 20 24 179.974
15 16 17 4 0.026
15 16 17 6 179.974
44 16 17 4 179.974
44 16 17 6 0.026
45 16 17 4 179.974
45 16 17 6 0.026
3 18 19 2 0.026
3 18 19 48 179.974
3 18 19 49 179.974
46 18 19 2 179.974
46 18 19 48 0.026
46 18 19 49 0.026
47 18 19 2 179.974
47 18 19 48 0.026
47 18 19 49 0.026
15 20 21 22 0.026
15 20 21 25 179.974
24 20 21 22 179.974
24 20 21 25 0.026
15 20 24 26 179.974
15 20 24 50 0.026
21 20 24 26 0.026
21 20 24 50 179.974
20 21 22 5 179.974
20 21 22 7 0.026
25 21 22 5 0.026
25 21 22 7 179.974
20 21 25 27 0.026
20 21 25 51 179.974
22 21 25 27 179.974
22 21 25 51 0.026
7 23 28 29 179.974
7 23 28 54 0.026
8 23 28 29 0.026
8 23 28 54 179.974
20 24 26 27 0.026
20 24 26 52 179.974
50 24 26 27 179.974
50 24 26 52 0.026
21 25 27 26 0.026
21 25 27 53 179.974
51 25 27 26 179.974
51 25 27 53 0.026
24 26 27 25 0.026
24 26 27 53 179.974
52 26 27 25 179.974
52 26 27 53 0.026
23 28 29 31 0.026
23 28 29 55 179.974
54 28 29 31 179.974
54 28 29 55 0.026
28 29 31 30 0.026
28 29 31 32 179.974
55 29 31 30 179.974
55 29 31 32 0.026
8 30 31 29 0.026
8 30 31 32 179.974
9 30 31 29 179.974
9 30 31 32 0.026
29 31 32 33 179.974
29 31 32 56 0.026
30 31 32 33 0.026
30 31 32 56 179.974
31 32 33 34 0.026
31 32 33 57 179.974
56 32 33 34 179.974
56 32 33 57 0.026
32 33 34 1 179.974
32 33 34 9 0.026
57 33 34 1 0.026
57 33 34 9 179.974
CHIRAL ATOMS
C 15 is chiral: counterclockwise
|