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Buspirone hydrochloride |
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ID: API-9338 CAS:33386-08-2 Supplier:APIchem SMILES:Cl.O=C1N(C(=O)CC2(CCCC2)C1)CCCCN1CCN(CC1)c1ncccn1 ChemMol.com FORMULA: C21H32ClN5O2
MASS: 421.9641
EXACT MASS: 421.2244530
INTERATOMIC DISTANCES
Cl 1 O 2 O 3 N 4 N 5 N 6
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Cl 1 0.0000
O 2 6.7837 0.0000
O 3 4.0863 3.4641 0.0000
N 4 5.3252 1.7321 1.7320 0.0000
N 5 6.0133 4.0000 5.2915 4.3589 0.0000
N 6 6.5750 6.0000 6.9282 6.2450 2.0000 0.0000
N 7 8.0538 7.5498 8.6602 7.9373 3.6055 1.7320
N 8 6.6486 7.5498 7.9373 7.5498 3.6055 1.7320
C 9 6.7295 2.6458 2.6457 2.0000 6.2450 8.1854
C 10 7.6998 2.7475 3.6268 2.7113 6.6521 8.6373
C 11 6.7521 3.6268 2.7475 2.7113 7.0609 8.9559
C 12 7.7315 4.1839 3.7471 3.5739 7.8623 9.7965
C 13 8.2607 3.7472 4.1839 3.5739 7.6388 9.6180
C 14 6.9560 1.7320 3.0000 1.7321 5.5678 7.5498
C 15 5.8073 3.0000 1.7320 1.7320 6.0828 7.9373
C 16 6.3183 1.0000 2.6458 1.0001 4.5826 6.5574
C 17 5.0259 2.6458 1.0000 1.0000 5.1962 7.0000
C 18 4.7847 2.0000 2.0000 1.0000 3.4641 5.2915
C 19 5.3844 1.7320 3.0000 1.7321 2.6457 4.5826
C 20 5.1504 2.6457 3.6056 2.6458 1.7320 3.6055
C 21 5.9686 3.0000 4.5826 3.4641 1.0000 3.0000
C 22 6.9467 4.5826 6.2450 5.1962 1.0000 1.7320
C 23 5.2534 4.5826 5.1962 4.5826 1.0000 1.7320
C 24 7.1967 5.5678 7.0000 6.0828 1.7320 1.0000
C 25 5.5797 5.5678 6.0828 5.5678 1.7320 1.0000
C 26 7.0545 7.0000 7.8102 7.2111 3.0000 1.0000
C 27 8.6255 8.5440 9.5394 8.8882 4.5826 2.6457
C 28 7.3307 8.5440 8.8882 8.5440 4.5826 2.6457
C 29 8.2968 9.0000 9.6437 9.1652 5.0000 3.0000
H 30 6.1320 3.5121 2.1405 2.3362 6.6889 8.5407
H 31 6.7107 4.2098 2.8623 3.1555 7.5128 9.3703
H 32 8.2654 2.8623 4.2098 3.1556 6.8493 8.8472
H 33 7.5197 2.1405 3.5121 2.3363 6.0818 8.0741
H 34 7.5749 4.6378 3.7207 3.8309 8.1762 10.0758
H 35 8.3063 4.6866 4.3531 4.1781 8.4384 10.3841
H 36 8.7385 4.3531 4.6866 4.1781 8.2579 10.2379
H 37 8.7241 3.7207 4.6378 3.8310 7.6932 9.6879
H 38 5.3832 3.4977 1.4155 2.0295 6.2748 8.0587
H 39 6.1803 3.4977 2.1829 2.3451 6.7003 8.5572
H 40 7.5130 2.1829 3.4977 2.3451 6.1177 8.1090
H 41 7.3468 1.4155 3.4977 2.0296 5.3983 7.3967
H 42 4.3453 2.5068 2.1943 1.5967 3.1022 4.8263
H 43 4.3117 2.5068 1.4332 1.0812 3.8917 5.6193
H 44 5.7927 1.1266 2.9561 1.4156 3.1512 5.1245
H 45 5.9354 1.6279 3.5889 2.1830 2.4059 4.3997
H 46 4.8883 3.2657 3.8981 3.1512 1.4156 3.1102
H 47 4.5654 2.8113 3.1102 2.4059 2.1829 3.8982
H 48 6.2297 2.4267 4.3998 3.1022 1.5967 3.5889
H 49 6.5759 3.1671 5.1245 3.8918 1.0812 2.9561
H 50 7.0754 4.0630 5.9981 4.8211 1.0813 2.3451
H 51 7.5668 4.8385 6.7558 5.6149 1.5968 2.0295
H 52 4.6935 4.8385 5.0181 4.6148 1.5968 2.0295
H 53 4.9338 4.0630 4.5868 3.9716 1.0813 2.3451
H 54 5.6566 6.1774 6.5338 6.1177 2.3451 1.0813
H 55 4.9803 5.5908 5.7469 5.3983 2.0295 1.5968
H 56 7.7479 5.5908 7.3135 6.2748 2.0295 1.5968
H 57 7.5972 6.1774 7.5914 6.7004 2.3451 1.0813
H 58 9.2404 8.9210 10.0650 9.3512 5.0104 3.1408
H 59 7.2052 8.9210 9.0479 8.8161 5.0104 3.1408
H 60 8.7392 9.6200 10.2247 9.7747 5.6200 3.6200
H 61 1.0000 6.3682 3.3516 4.7847 6.2206 7.0545
N 7 N 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 1.7320 0.0000
C 9 9.8489 9.5394 0.0000
C 10 10.2452 10.0880 1.0001 0.0000
C 11 10.6476 10.2259 1.0000 1.6181 0.0000
C 12 11.4653 11.1230 1.6180 1.6181 0.9999 0.0000
C 13 11.2364 11.0449 1.6180 1.0000 1.6180 1.0000
C 14 9.1651 9.0000 1.0001 1.0893 1.9973 2.4542
C 15 9.6437 9.1652 1.0000 1.9973 1.0893 2.0714
C 16 8.1853 8.0000 1.7321 2.0886 2.6767 3.3317
C 17 8.7178 8.1854 1.7320 2.6767 2.0886 3.0608
C 18 7.0000 6.5574 3.0000 3.6779 3.6779 4.5663
C 19 6.2450 6.0000 3.6056 4.0882 4.4177 5.2207
C 20 5.2915 5.0000 4.5826 5.0881 5.3565 6.1914
C 21 4.5826 4.5826 5.2915 5.6635 6.1385 6.9093
C 22 3.0000 3.4641 7.0000 7.3101 7.8642 8.6151
C 23 3.4641 3.0000 6.5574 7.0880 7.2831 8.1541
C 24 2.0000 2.6457 7.9373 8.2833 8.7762 9.5550
C 25 2.6457 2.0000 7.5498 8.0880 8.2594 9.1415
C 26 1.0000 1.0000 9.1652 9.6321 9.9188 10.7726
C 27 1.0000 2.0000 10.8167 11.2312 11.5995 12.4310
C 28 2.0000 1.0000 10.5357 11.0879 11.2136 12.1161
C 29 1.7320 1.7320 11.1355 11.6245 11.8631 12.7359
H 30 10.2486 9.7549 1.1202 2.0015 0.6201 1.6116
H 31 11.0772 10.5802 1.6116 2.1990 0.6200 1.1201
H 32 10.4120 10.3525 1.6117 0.6200 2.1990 2.0015
H 33 9.6646 9.5542 1.1203 0.6201 2.0015 2.1990
H 34 11.7661 11.3406 2.0013 2.1989 1.1201 0.6199
H 35 12.0436 11.7278 2.1989 2.0014 1.6116 0.6200
H 36 11.8544 11.6634 2.1989 1.6116 2.0014 1.1202
H 37 11.2669 11.1703 2.0014 1.1201 2.1989 1.6117
H 38 9.7814 9.1957 1.5968 2.5795 1.3693 2.3582
H 39 10.2635 9.7778 1.0812 1.9536 0.5724 1.5667
H 40 9.7024 9.5849 1.0813 0.5724 1.9536 2.1473
H 41 8.9627 8.9132 1.5969 1.3693 2.5795 2.9180
H 42 6.5507 6.0148 3.5889 4.2936 4.2129 5.1295
H 43 7.3455 6.7707 2.9560 3.7585 3.4858 4.4325
H 44 6.7558 6.5860 3.1102 3.5155 3.9809 4.7274
H 45 5.9981 5.9239 3.8982 4.2483 4.7777 5.5131
H 46 4.8263 4.4225 5.1245 5.6725 5.8561 6.7212
H 47 5.6193 5.1441 4.3997 5.0108 5.0926 5.9790
H 48 5.1245 5.1957 4.8263 5.1323 5.7125 6.4382
H 49 4.3997 4.6339 5.6193 5.8984 6.5094 7.2289
H 50 3.5889 4.0761 6.5508 6.8060 7.4442 8.1580
H 51 2.9561 3.7220 7.3456 7.5851 8.2412 8.9510
H 52 3.7220 2.9561 6.6126 7.2168 7.2738 8.1815
H 53 4.0761 3.5889 5.9534 6.5070 6.6677 7.5450
H 54 2.4059 1.4332 8.1090 8.6718 8.7930 9.6904
H 55 3.1512 2.1944 7.3967 7.9993 8.0508 8.9630
H 56 2.1944 3.1512 8.0587 8.3331 8.9344 9.6705
H 57 1.4332 2.4059 8.5572 8.8983 9.3954 10.1749
H 58 1.4158 2.6200 11.2554 11.6327 12.0609 12.8727
H 59 2.6200 1.4158 10.8150 11.4079 11.4545 12.3766
H 60 2.2901 2.2901 11.7484 12.2426 12.4695 13.3468
H 61 8.6255 7.3307 5.9852 6.9747 5.9119 6.8727
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.0714 0.0000
C 15 2.4541 1.7321 0.0000
C 16 3.0608 1.0000 2.0000 0.0000
C 17 3.3317 2.0000 1.0000 1.7321 0.0000
C 18 4.5663 2.6458 2.6457 1.7321 1.7320 0.0000
C 19 5.0521 3.0000 3.4641 2.0000 2.6458 1.0001
C 20 6.0499 4.0000 4.3589 3.0000 3.4641 1.7321
C 21 6.6539 4.5826 5.1962 3.6055 4.3589 2.6458
C 22 8.3081 6.2450 6.9282 5.2915 6.0828 4.3589
C 23 8.0471 6.0000 6.2450 5.0000 5.2915 3.6056
C 24 9.2791 7.2111 7.8102 6.2450 6.9282 5.1962
C 25 9.0462 7.0000 7.2111 6.0000 6.2450 4.5826
C 26 10.6106 8.5440 8.8882 7.5498 7.9373 6.2450
C 27 12.2203 10.1489 10.5830 9.1651 9.6437 7.9373
C 28 12.0444 10.0000 10.1489 9.0000 9.1652 7.5498
C 29 12.5992 10.5357 10.8167 9.5394 9.8489 8.1854
H 30 2.1989 2.0601 0.6061 2.5190 1.5713 3.2495
H 31 2.0014 2.6115 1.4336 3.2404 2.3948 4.0789
H 32 1.1202 1.4336 2.6115 2.3948 3.2404 4.0789
H 33 1.6117 0.6061 2.0601 1.5713 2.5190 3.2496
H 34 1.6116 2.9308 2.1810 3.7316 3.1768 4.7970
H 35 1.1201 2.9571 2.6901 3.8801 3.6807 5.1737
H 36 0.6200 2.6901 2.9571 3.6807 3.8801 5.1737
H 37 0.6200 2.1810 2.9308 3.1768 3.7316 4.7971
H 38 2.9179 2.3452 0.6200 2.5069 1.0812 2.8113
H 39 2.1472 2.0295 0.6200 2.5068 1.5967 3.2657
H 40 1.5668 0.6200 2.0295 1.5967 2.5068 3.2657
H 41 2.3583 0.6200 2.3452 1.0812 2.5069 2.8114
H 42 5.1707 3.2657 3.1512 2.3451 2.1829 0.6200
H 43 4.5681 2.8113 2.4059 2.0295 1.4155 0.6199
H 44 4.4935 2.4267 3.1022 1.4332 2.4059 1.0813
H 45 5.2384 3.1671 3.8918 2.1944 3.1513 1.5969
H 46 6.6232 4.5875 4.8281 3.5889 3.8917 2.1829
H 47 5.9361 3.9399 4.0506 2.9561 3.1021 1.4155
H 48 6.1288 4.0630 4.8211 3.1102 4.0507 2.4060
H 49 6.8972 4.8385 5.6149 3.8982 4.8282 3.1513
H 50 7.8059 5.7557 6.5470 4.8263 5.7470 4.0507
H 51 8.5850 6.5415 7.3422 5.6193 6.5339 4.8282
H 52 8.1502 6.1381 6.2098 5.1441 5.2294 3.6167
H 53 7.4578 5.4216 5.6266 4.4225 4.6716 2.9898
H 54 9.6226 7.5856 7.7334 6.5860 6.7558 5.1245
H 55 8.9344 6.9193 6.9829 5.9239 5.9981 4.3997
H 56 9.3328 7.2795 8.0067 6.3409 7.1640 5.4395
H 57 9.8949 7.8279 8.4268 6.8637 7.5396 5.8078
H 58 12.6268 10.5567 11.0592 9.5825 10.1334 8.4158
H 59 12.3500 10.3240 10.3790 9.3255 9.3864 7.8169
H 60 13.2164 11.1537 11.4195 10.1570 10.4482 8.7923
H 61 7.4631 6.3183 5.0259 5.7841 4.3354 4.4078
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.0000 0.0000
C 21 1.7320 1.0000 0.0000
C 22 3.4641 2.6457 1.7320 0.0000
C 23 3.0000 2.0000 1.7320 1.7320 0.0000
C 24 4.3589 3.4641 2.6457 1.0000 2.0000 0.0000
C 25 4.0000 3.0000 2.6457 2.0000 1.0000 1.7320
C 26 5.5678 4.5826 4.0000 2.6457 2.6457 1.7320
C 27 7.2111 6.2450 5.5678 4.0000 4.3589 3.0000
C 28 7.0000 6.0000 5.5678 4.3589 4.0000 3.4641
C 29 7.5498 6.5574 6.0000 4.5826 4.5826 3.6055
H 30 4.0680 4.9649 5.7999 7.5319 6.8450 8.4161
H 31 4.8847 5.7914 6.6153 8.3465 7.6746 9.2382
H 32 4.3698 5.3642 5.8509 7.4411 7.3577 8.4291
H 33 3.5598 4.5578 5.0879 6.7157 6.5557 7.6943
H 34 5.5314 6.4754 7.2467 8.9685 8.4025 9.8879
H 35 5.8032 6.7814 7.4764 9.1715 8.7527 10.1206
H 36 5.6718 6.6693 7.2720 8.9216 8.6661 9.8947
H 37 5.1733 6.1724 6.6970 8.3028 8.1712 9.2883
H 38 3.7220 4.5429 5.4395 7.1640 6.3409 8.0067
H 39 4.0761 4.9779 5.8077 7.5395 6.8637 8.4267
H 40 3.5889 4.5875 5.1245 6.7558 6.5860 7.7334
H 41 2.9561 3.9399 4.3997 5.9981 5.9239 6.9829
H 42 1.0813 1.4156 2.4059 4.0507 3.1102 4.8211
H 43 1.5968 2.1829 3.1512 4.8281 3.8982 5.6148
H 44 0.6200 1.5967 2.1829 3.8917 3.5889 4.8281
H 45 0.6200 1.0812 1.4155 3.1021 2.9561 4.0506
H 46 1.5967 0.6200 1.0813 2.4059 1.4332 3.1022
H 47 1.0812 0.6200 1.5968 3.1512 2.1944 3.8917
H 48 1.4156 1.0813 0.6200 2.1828 2.3451 3.1512
H 49 2.1829 1.5968 0.6200 1.4155 2.0295 2.4059
H 50 3.1022 2.4059 1.4156 0.6200 2.0295 1.5967
H 51 3.8917 3.1512 2.1829 0.6200 2.3451 1.0812
H 52 3.1671 2.1944 2.1829 2.3451 0.6200 2.5068
H 53 2.4267 1.4332 1.4156 2.0295 0.6200 2.5068
H 54 4.5875 3.5889 3.2657 2.5068 1.5967 2.0295
H 55 3.9399 2.9561 2.8113 2.5068 1.0812 2.3451
H 56 4.5429 3.7220 2.8113 1.0812 2.5068 0.6200
H 57 4.9779 4.0761 3.2657 1.5967 2.5068 0.6200
H 58 7.6540 6.7056 5.9770 4.3433 4.8708 3.3533
H 59 7.3297 6.3328 5.9770 4.8708 4.3433 4.0130
H 60 8.1660 7.1725 6.6200 5.1927 5.1927 4.2100
H 61 5.1504 5.1051 6.0133 7.1967 5.5797 7.5715
C 25 C 26 C 27 C 28 C 29 H 30
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C 25 0.0000
C 26 1.7320 0.0000
C 27 3.4641 1.7320 0.0000
C 28 3.0000 1.7320 1.7320 0.0000
C 29 3.6055 2.0000 1.0000 1.0000 0.0000
H 30 7.8074 9.4892 11.1864 10.7359 11.4127 0.0000
H 31 8.6360 10.3190 12.0160 11.5594 12.2410 0.8298
H 32 8.3555 9.8465 11.4057 11.3514 11.8454 2.6164
H 33 7.5550 9.0715 10.6540 10.5538 11.0678 2.2381
H 34 9.3775 11.0389 12.7191 12.3265 12.9818 1.6169
H 35 9.7427 11.3640 13.0138 12.7221 13.3327 2.2129
H 36 9.6650 11.2305 12.8389 12.6627 13.2192 2.6163
H 37 9.1709 10.6860 12.2588 12.1701 12.6831 2.7509
H 38 7.2796 8.9848 10.6986 10.1659 10.8764 0.7493
H 39 7.8279 9.5074 11.2029 10.7597 11.4333 0.0519
H 40 7.5856 9.1061 10.6912 10.5847 11.1019 2.1973
H 41 6.9193 8.3962 9.9557 9.9111 10.3954 2.6779
H 42 4.0630 5.7557 7.4664 7.0009 7.6679 3.7449
H 43 4.8385 6.5415 8.2566 7.7497 8.4393 2.9867
H 44 4.5875 6.1177 7.7334 7.5856 8.1090 3.6929
H 45 3.9399 5.3983 6.9829 6.9193 7.3967 4.4858
H 46 2.4267 4.0630 5.7557 5.4216 6.0148 5.4310
H 47 3.1671 4.8385 6.5415 6.1381 6.7707 4.6508
H 48 3.2657 4.5875 6.1176 6.1774 6.5860 5.4174
H 49 2.8113 3.9399 5.3983 5.5908 5.9239 6.2124
H 50 2.5068 3.2657 4.5875 4.9779 5.1957 7.1455
H 51 2.5068 2.8113 3.9399 4.5429 4.6339 7.9413
H 52 1.0812 2.8113 4.5429 3.9399 4.6339 6.7989
H 53 1.5967 3.2657 4.9779 4.5875 5.1957 6.2260
H 54 0.6200 1.4156 3.1022 2.4267 3.1102 8.3244
H 55 0.6200 2.1829 3.8917 3.1671 3.8982 7.5689
H 56 2.3451 2.1829 3.1671 3.8917 3.8982 8.6098
H 57 2.0295 1.4156 2.4267 3.1022 3.1102 9.0328
H 58 4.0130 2.2901 0.6201 2.2901 1.4158 11.6642
H 59 3.3533 2.2901 2.2901 0.6201 1.4158 10.9569
H 60 4.2100 2.6200 1.4158 1.4158 0.6200 12.0140
H 61 6.0555 7.6355 9.2701 8.0793 9.0207 5.2949
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.7509 0.0000
H 33 2.6164 0.8298 0.0000
H 34 0.8703 2.6163 2.7509 0.0000
H 35 1.6169 2.2380 2.6163 0.8298 0.0000
H 36 2.2380 1.6169 2.2129 1.6169 0.8703 0.0000
H 37 2.6163 0.8703 1.6169 2.2129 1.6169 0.8298
H 38 1.4512 3.1985 2.6779 2.3053 2.9529 3.3600
H 39 0.8137 2.5677 2.1973 1.5854 2.1702 2.5664
H 40 2.5677 0.8137 0.0519 2.6990 2.5664 2.1702
H 41 3.1985 1.4512 0.7493 3.4424 3.3600 2.9529
H 42 4.5731 4.6989 3.8696 5.3259 5.7423 5.7744
H 43 3.8099 4.2278 3.4137 4.5869 5.0507 5.1549
H 44 4.4875 3.7692 2.9685 5.0789 5.2937 5.1134
H 45 5.2836 4.4489 3.6759 5.8739 6.0719 5.8565
H 46 6.2606 5.9664 5.1544 6.9761 7.3195 7.2413
H 47 5.4806 5.3508 4.5263 6.2111 6.5840 6.5502
H 48 6.2177 5.2881 4.5437 6.8070 6.9902 6.7438
H 49 7.0142 6.0258 5.3016 7.6028 7.7762 7.5094
H 50 7.9487 6.9080 6.2032 8.5366 8.7007 8.4149
H 51 8.7454 7.6700 6.9787 9.3329 9.4905 9.1915
H 52 7.6242 7.5314 6.7143 8.3867 8.7903 8.7649
H 53 7.0556 6.7958 5.9863 7.7867 8.1459 8.0758
H 54 9.1505 8.9517 8.1467 9.9079 10.2958 10.2403
H 55 8.3923 8.3081 7.4930 9.1618 9.5726 9.5494
H 56 9.4226 8.4339 7.7309 10.0351 10.2194 9.9424
H 57 9.8556 9.0372 8.3073 10.5075 10.7400 10.5099
H 58 12.4927 11.7821 11.0463 13.1789 13.4480 13.2435
H 59 11.7740 11.6969 10.8895 12.5600 12.9879 12.9658
H 60 12.8417 12.4651 11.6869 13.5875 13.9448 13.8363
H 61 5.8214 7.5612 6.8541 6.6768 7.4310 7.9111
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 3.4424 0.0000
H 39 2.6990 0.7971 0.0000
H 40 1.5854 2.6463 2.1561 0.0000
H 41 2.3053 2.9533 2.6463 0.7971 0.0000
H 42 5.4133 3.2325 3.7661 3.8856 3.4208 0.0000
H 43 4.8725 2.4433 3.0114 3.4207 3.0945 0.7971
H 44 4.5852 3.4440 3.6944 3.0000 2.3438 1.4515
H 45 5.2884 4.2097 4.4883 3.7118 3.0000 1.6889
H 46 6.7654 4.9562 5.4479 5.1826 4.5499 1.7320
H 47 6.1195 4.1621 4.6694 4.5499 3.9767 0.9350
H 48 6.1425 5.1201 5.4207 4.5826 3.8383 2.3122
H 49 6.8873 5.9023 6.2161 5.3421 4.5826 2.9753
H 50 7.7741 6.8242 7.1497 6.2450 5.4746 3.8190
H 51 8.5382 7.6126 7.9458 7.0214 6.2450 4.5664
H 52 8.3190 6.2450 6.8219 6.7407 6.1230 3.0610
H 53 7.5986 5.7212 6.2450 6.0150 5.3731 2.4902
H 54 9.7608 7.7726 8.3469 8.1762 7.5200 4.5826
H 55 9.0999 7.0022 7.5929 7.5200 6.8936 3.8383
H 56 9.3007 8.2452 8.6168 7.7726 7.0022 5.1201
H 57 9.8980 8.6169 9.0437 8.3469 7.5929 5.4207
H 58 12.6415 11.1962 11.6790 11.0851 10.3362 7.9648
H 59 12.5019 10.3609 10.9831 10.9183 10.2666 7.2476
H 60 13.3024 11.4702 12.0353 11.7209 11.0153 8.2692
H 61 7.9567 4.5530 5.3447 6.8422 6.7622 4.0722
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 1.6888 0.0000
H 45 2.2064 0.7971 0.0000
H 46 2.5291 2.2063 1.6888 0.0000
H 47 1.7320 1.6888 1.4515 0.7971 0.0000
H 48 2.9753 1.7321 0.9350 1.4516 1.6889 0.0000
H 49 3.6918 2.5292 1.7320 1.6889 2.2064 0.7971
H 50 4.5664 3.4641 2.6670 2.3122 2.9753 1.7320
H 51 5.3283 4.2612 3.4641 2.9753 3.6918 2.5291
H 52 3.8150 3.7809 3.2390 1.5763 2.2154 2.7657
H 53 3.2787 3.0298 2.4518 0.8348 1.5763 1.9785
H 54 5.3421 5.1826 4.5499 3.0000 3.7118 3.8857
H 55 4.5826 4.5499 3.9767 2.3438 3.0000 3.4208
H 56 5.9022 4.9562 4.1621 3.4440 4.2097 3.2325
H 57 6.2161 5.4479 4.6694 3.6945 4.4883 3.7661
H 58 8.7590 8.1562 7.3908 6.2417 7.0341 6.5026
H 59 7.9733 7.9281 7.2932 5.7366 6.4181 6.5935
H 60 9.0366 8.7271 8.0164 6.6257 7.3770 7.2057
H 61 3.8615 5.4705 5.7428 4.9594 4.4904 6.1790
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.9350 0.0000
H 51 1.7320 0.7971 0.0000
H 52 2.5703 2.6463 2.9532 0.0000
H 53 1.8728 2.1562 2.6463 0.7971 0.0000
H 54 3.4208 3.0557 2.9499 1.5278 2.1652 0.0000
H 55 3.0945 2.9499 3.0556 0.7846 1.5278 0.7971
H 56 2.4432 1.5278 0.7846 3.0556 2.9499 2.6463
H 57 3.0114 2.1652 1.5278 2.9499 3.0557 2.1562
H 58 5.7571 4.9034 4.2029 5.0943 5.4857 3.6871
H 59 6.0474 5.4857 5.0943 4.2029 4.9034 2.7467
H 60 6.5409 5.8036 5.2253 5.2253 5.8036 3.6980
H 61 6.6327 7.2410 7.8107 5.0774 5.1684 6.2208
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 2.9532 0.0000
H 57 2.6463 0.7971 0.0000
H 58 4.4691 3.4185 2.7467 0.0000
H 59 3.4185 4.4691 3.6871 2.8060 0.0000
H 60 4.4781 4.4781 3.6980 1.6200 1.6200 0.0000
H 61 5.4885 8.0839 8.0260 9.8762 8.0044 9.4947
H 61
-----------
H 61 0.0000
ATOMIC CHARGES
Cl 1 -0.1453996612
O 2 -0.2751659051
O 3 -0.2751659051
N 4 -0.2421436789
N 5 -0.2993540768
N 6 -0.2972111967
N 7 -0.2227611629
N 8 -0.2227611629
C 9 -0.0127413716
C 10 -0.0464856258
C 11 -0.0464856258
C 12 -0.0525152336
C 13 -0.0525152336
C 14 0.0306369056
C 15 0.0306369056
C 16 0.2223191792
C 17 0.2223191792
C 18 0.0223562350
C 19 -0.0355195421
C 20 -0.0387679964
C 21 -0.0009506808
C 22 0.0147661606
C 23 0.0147661606
C 24 0.0276765718
C 25 0.0276765718
C 26 0.2178038601
C 27 0.0326199077
C 28 0.0326199077
C 29 -0.0253049788
H 30 0.0270825394
H 31 0.0270825394
H 32 0.0270825394
H 33 0.0270825394
H 34 0.0265459186
H 35 0.0265459186
H 36 0.0265459186
H 37 0.0265459186
H 38 0.0364015679
H 39 0.0364015679
H 40 0.0364015679
H 41 0.0364015679
H 42 0.0469340251
H 43 0.0469340251
H 44 0.0280884113
H 45 0.0280884113
H 46 0.0278047773
H 47 0.0278047773
H 48 0.0426505957
H 49 0.0426505957
H 50 0.0441893879
H 51 0.0441893879
H 52 0.0441893879
H 53 0.0441893879
H 54 0.0477097498
H 55 0.0477097498
H 56 0.0477097498
H 57 0.0477097498
H 58 0.0830996190
H 59 0.0830996190
H 60 0.0647803206
H 61 0.1453996612
BOND ANGLES
17 4 16 C2 Nam C2 120.001
18 4 16 C3 Nam C2 119.998
16 4 17 C2 Nam C2 120.001
18 4 17 C3 Nam C2 120.001
16 4 18 C2 Nam C3 119.998
4 18 19 Nam C3 C3 119.998
4 18 42 Nam C3 HC 160.004
4 18 43 Nam C3 HC 79.995
17 4 18 C2 Nam C3 120.001
4 18 19 Nam C3 C3 119.998
4 18 42 Nam C3 HC 160.004
4 18 43 Nam C3 HC 79.995
22 5 21 C3 N3 C3 120.001
5 21 48 N3 C3 HC 159.996
5 21 49 N3 C3 HC 79.997
23 5 21 C3 N3 C3 120.001
5 21 48 N3 C3 HC 159.996
5 21 49 N3 C3 HC 79.997
21 5 22 C3 N3 C3 120.001
5 22 24 N3 C3 C3 120.001
5 22 50 N3 C3 HC 80.004
5 22 51 N3 C3 HC 160.002
23 5 22 C3 N3 C3 119.999
5 22 24 N3 C3 C3 120.001
5 22 50 N3 C3 HC 80.004
5 22 51 N3 C3 HC 160.002
21 5 23 C3 N3 C3 120.001
5 23 25 N3 C3 C3 120.001
5 23 52 N3 C3 HC 160.002
5 23 53 N3 C3 HC 80.004
22 5 23 C3 N3 C3 119.999
5 23 25 N3 C3 C3 120.001
5 23 52 N3 C3 HC 160.002
5 23 53 N3 C3 HC 80.004
25 6 24 C3 Npl C3 119.999
6 24 56 Npl C3 HC 160.002
6 24 57 Npl C3 HC 80.004
26 6 24 Car Npl C3 120.001
6 24 56 Npl C3 HC 160.002
6 24 57 Npl C3 HC 80.004
24 6 25 C3 Npl C3 119.999
6 25 54 Npl C3 HC 80.004
6 25 55 Npl C3 HC 160.002
26 6 25 Car Npl C3 120.001
6 25 54 Npl C3 HC 80.004
6 25 55 Npl C3 HC 160.002
24 6 26 C3 Npl Car 120.001
25 6 26 C3 Npl Car 120.001
27 7 26 Car Nar Car 120.001
26 7 27 Car Nar Car 120.001
7 27 29 Nar Car Car 120.001
7 27 58 Nar Car HC 119.997
28 8 26 Car Nar Car 120.001
26 8 28 Car Nar Car 120.001
8 28 29 Nar Car Car 120.001
8 28 59 Nar Car HC 119.997
11 9 10 C3 C3 C3 108.001
9 10 13 C3 C3 C3 107.992
9 10 32 C3 C3 HC 168.004
9 10 33 C3 C3 HC 83.999
14 9 10 C3 C3 C3 65.996
9 10 13 C3 C3 C3 107.992
9 10 32 C3 C3 HC 168.004
9 10 33 C3 C3 HC 83.999
15 9 10 C3 C3 C3 174.003
9 10 13 C3 C3 C3 107.992
9 10 32 C3 C3 HC 168.004
9 10 33 C3 C3 HC 83.999
10 9 11 C3 C3 C3 108.001
9 11 12 C3 C3 C3 108.001
9 11 30 C3 C3 HC 83.996
9 11 31 C3 C3 HC 168.001
14 9 11 C3 C3 C3 173.997
9 11 12 C3 C3 C3 108.001
9 11 30 C3 C3 HC 83.996
9 11 31 C3 C3 HC 168.001
15 9 11 C3 C3 C3 66.002
9 11 12 C3 C3 C3 108.001
9 11 30 C3 C3 HC 83.996
9 11 31 C3 C3 HC 168.001
10 9 14 C3 C3 C3 65.996
9 14 16 C3 C3 C2 119.998
9 14 40 C3 C3 HC 79.998
9 14 41 C3 C3 HC 160.005
11 9 14 C3 C3 C3 173.997
9 14 16 C3 C3 C2 119.998
9 14 40 C3 C3 HC 79.998
9 14 41 C3 C3 HC 160.005
15 9 14 C3 C3 C3 120.001
9 14 16 C3 C3 C2 119.998
9 14 40 C3 C3 HC 79.998
9 14 41 C3 C3 HC 160.005
10 9 15 C3 C3 C3 174.003
9 15 17 C3 C3 C2 120.001
9 15 38 C3 C3 HC 160.002
9 15 39 C3 C3 HC 79.995
11 9 15 C3 C3 C3 66.002
9 15 17 C3 C3 C2 120.001
9 15 38 C3 C3 HC 160.002
9 15 39 C3 C3 HC 79.995
14 9 15 C3 C3 C3 120.001
9 15 17 C3 C3 C2 120.001
9 15 38 C3 C3 HC 160.002
9 15 39 C3 C3 HC 79.995
32 10 13 HC C3 C3 84.004
10 13 36 C3 C3 HC 167.994
10 13 37 C3 C3 HC 83.993
33 10 13 HC C3 C3 168.008
10 13 36 C3 C3 HC 167.994
10 13 37 C3 C3 HC 83.993
13 10 32 C3 C3 HC 84.004
33 10 32 HC C3 HC 84.005
13 10 33 C3 C3 HC 168.008
32 10 33 HC C3 HC 84.005
30 11 12 HC C3 C3 168.003
11 12 13 C3 C3 C3 108.000
11 12 34 C3 C3 HC 84.000
11 12 35 C3 C3 HC 168.008
31 11 12 HC C3 C3 83.998
11 12 13 C3 C3 C3 108.000
11 12 34 C3 C3 HC 84.000
11 12 35 C3 C3 HC 168.008
12 11 30 C3 C3 HC 168.003
31 11 30 HC C3 HC 84.005
12 11 31 C3 C3 HC 83.998
30 11 31 HC C3 HC 84.005
34 12 13 HC C3 C3 167.999
12 13 36 C3 C3 HC 84.001
12 13 37 C3 C3 HC 168.001
35 12 13 HC C3 C3 83.991
12 13 36 C3 C3 HC 84.001
12 13 37 C3 C3 HC 168.001
13 12 34 C3 C3 HC 167.999
35 12 34 HC C3 HC 84.008
13 12 35 C3 C3 HC 83.991
34 12 35 HC C3 HC 84.008
37 13 36 HC C3 HC 84.001
36 13 37 HC C3 HC 84.001
40 14 16 HC C3 C2 160.004
41 14 16 HC C3 C2 79.997
16 14 40 C2 C3 HC 160.004
41 14 40 HC C3 HC 80.007
16 14 41 C2 C3 HC 79.997
40 14 41 HC C3 HC 80.007
38 15 17 HC C3 C2 79.997
39 15 17 HC C3 C2 160.004
17 15 38 C2 C3 HC 79.997
39 15 38 HC C3 HC 80.007
17 15 39 C2 C3 HC 160.004
38 15 39 HC C3 HC 80.007
42 18 19 HC C3 C3 79.998
18 19 20 C3 C3 C3 119.998
18 19 44 C3 C3 HC 79.998
18 19 45 C3 C3 HC 160.005
43 18 19 HC C3 C3 160.007
18 19 20 C3 C3 C3 119.998
18 19 44 C3 C3 HC 79.998
18 19 45 C3 C3 HC 160.005
19 18 42 C3 C3 HC 79.998
43 18 42 HC C3 HC 80.009
19 18 43 C3 C3 HC 160.007
42 18 43 HC C3 HC 80.009
44 19 20 HC C3 C3 160.004
19 20 21 C3 C3 C3 120.001
19 20 46 C3 C3 HC 159.996
19 20 47 C3 C3 HC 79.997
45 19 20 HC C3 C3 79.997
19 20 21 C3 C3 C3 120.001
19 20 46 C3 C3 HC 159.996
19 20 47 C3 C3 HC 79.997
20 19 44 C3 C3 HC 160.004
45 19 44 HC C3 HC 80.007
20 19 45 C3 C3 HC 79.997
44 19 45 HC C3 HC 80.007
46 20 21 HC C3 C3 80.004
20 21 48 C3 C3 HC 80.004
20 21 49 C3 C3 HC 160.002
47 20 21 HC C3 C3 160.002
20 21 48 C3 C3 HC 80.004
20 21 49 C3 C3 HC 160.002
21 20 46 C3 C3 HC 80.004
47 20 46 HC C3 HC 79.999
21 20 47 C3 C3 HC 160.002
46 20 47 HC C3 HC 79.999
49 21 48 HC C3 HC 79.999
48 21 49 HC C3 HC 79.999
50 22 24 HC C3 C3 159.996
22 24 56 C3 C3 HC 79.997
22 24 57 C3 C3 HC 159.996
51 22 24 HC C3 C3 79.997
22 24 56 C3 C3 HC 79.997
22 24 57 C3 C3 HC 159.996
24 22 50 C3 C3 HC 159.996
51 22 50 HC C3 HC 79.999
24 22 51 C3 C3 HC 79.997
50 22 51 HC C3 HC 79.999
52 23 25 HC C3 C3 79.997
23 25 54 C3 C3 HC 159.996
23 25 55 C3 C3 HC 79.997
53 23 25 HC C3 C3 159.996
23 25 54 C3 C3 HC 159.996
23 25 55 C3 C3 HC 79.997
25 23 52 C3 C3 HC 79.997
53 23 52 HC C3 HC 79.999
25 23 53 C3 C3 HC 159.996
52 23 53 HC C3 HC 79.999
57 24 56 HC C3 HC 79.999
56 24 57 HC C3 HC 79.999
55 25 54 HC C3 HC 79.999
54 25 55 HC C3 HC 79.999
58 27 29 HC Car Car 120.002
27 29 60 Car Car HC 120.001
29 27 58 Car Car HC 120.002
59 28 29 HC Car Car 120.002
28 29 60 Car Car HC 120.001
29 28 59 Car Car HC 120.002
TORSION ANGLES
17 4 16 2 179.974
17 4 16 14 0.026
18 4 16 2 0.026
18 4 16 14 179.974
16 4 17 3 179.974
16 4 17 15 0.026
18 4 17 3 0.026
18 4 17 15 179.974
16 4 18 19 0.026
16 4 18 42 179.974
16 4 18 43 179.974
17 4 18 19 179.974
17 4 18 42 0.026
17 4 18 43 0.026
22 5 21 20 179.974
22 5 21 48 0.026
22 5 21 49 0.026
23 5 21 20 0.026
23 5 21 48 179.974
23 5 21 49 179.974
21 5 22 24 179.974
21 5 22 50 0.026
21 5 22 51 0.026
23 5 22 24 0.026
23 5 22 50 179.974
23 5 22 51 179.974
21 5 23 25 179.974
21 5 23 52 0.026
21 5 23 53 0.026
22 5 23 25 0.026
22 5 23 52 179.974
22 5 23 53 179.974
25 6 24 22 0.026
25 6 24 56 179.974
25 6 24 57 179.974
26 6 24 22 179.974
26 6 24 56 0.026
26 6 24 57 0.026
24 6 25 23 0.026
24 6 25 54 179.974
24 6 25 55 179.974
26 6 25 23 179.974
26 6 25 54 0.026
26 6 25 55 0.026
24 6 26 7 0.026
24 6 26 8 179.974
25 6 26 7 179.974
25 6 26 8 0.026
27 7 26 6 179.974
27 7 26 8 0.026
26 7 27 29 0.026
26 7 27 58 179.974
28 8 26 6 179.974
28 8 26 7 0.026
26 8 28 29 0.026
26 8 28 59 179.974
11 9 10 13 0.026
11 9 10 32 179.974
11 9 10 33 179.974
14 9 10 13 179.974
14 9 10 32 0.026
14 9 10 33 0.026
15 9 10 13 0.026
15 9 10 32 179.974
15 9 10 33 179.974
10 9 11 12 0.026
10 9 11 30 179.974
10 9 11 31 179.974
14 9 11 12 0.026
14 9 11 30 179.974
14 9 11 31 179.974
15 9 11 12 179.974
15 9 11 30 0.026
15 9 11 31 0.026
10 9 14 16 179.974
10 9 14 40 0.026
10 9 14 41 0.026
11 9 14 16 179.974
11 9 14 40 0.026
11 9 14 41 0.026
15 9 14 16 0.026
15 9 14 40 179.974
15 9 14 41 179.974
10 9 15 17 179.974
10 9 15 38 0.026
10 9 15 39 0.026
11 9 15 17 179.974
11 9 15 38 0.026
11 9 15 39 0.026
14 9 15 17 0.026
14 9 15 38 179.974
14 9 15 39 179.974
9 10 13 12 0.026
9 10 13 36 179.974
9 10 13 37 179.974
32 10 13 12 179.974
32 10 13 36 0.026
32 10 13 37 0.026
33 10 13 12 179.974
33 10 13 36 0.026
33 10 13 37 0.026
9 11 12 13 0.026
9 11 12 34 179.974
9 11 12 35 179.974
30 11 12 13 179.974
30 11 12 34 0.026
30 11 12 35 0.026
31 11 12 13 179.974
31 11 12 34 0.026
31 11 12 35 0.026
11 12 13 10 0.026
11 12 13 36 179.974
11 12 13 37 179.974
34 12 13 10 179.974
34 12 13 36 0.026
34 12 13 37 0.026
35 12 13 10 179.974
35 12 13 36 0.026
35 12 13 37 0.026
9 14 16 2 179.974
9 14 16 4 0.026
40 14 16 2 0.026
40 14 16 4 179.974
41 14 16 2 0.026
41 14 16 4 179.974
9 15 17 3 179.974
9 15 17 4 0.026
38 15 17 3 0.026
38 15 17 4 179.974
39 15 17 3 0.026
39 15 17 4 179.974
4 18 19 20 179.974
4 18 19 44 0.026
4 18 19 45 0.026
42 18 19 20 0.026
42 18 19 44 179.974
42 18 19 45 179.974
43 18 19 20 0.026
43 18 19 44 179.974
43 18 19 45 179.974
18 19 20 21 179.974
18 19 20 46 0.026
18 19 20 47 0.026
44 19 20 21 0.026
44 19 20 46 179.974
44 19 20 47 179.974
45 19 20 21 0.026
45 19 20 46 179.974
45 19 20 47 179.974
19 20 21 5 179.974
19 20 21 48 0.026
19 20 21 49 0.026
46 20 21 5 0.026
46 20 21 48 179.974
46 20 21 49 179.974
47 20 21 5 0.026
47 20 21 48 179.974
47 20 21 49 179.974
5 22 24 6 0.026
5 22 24 56 179.974
5 22 24 57 179.974
50 22 24 6 179.974
50 22 24 56 0.026
50 22 24 57 0.026
51 22 24 6 179.974
51 22 24 56 0.026
51 22 24 57 0.026
5 23 25 6 0.026
5 23 25 54 179.974
5 23 25 55 179.974
52 23 25 6 179.974
52 23 25 54 0.026
52 23 25 55 0.026
53 23 25 6 179.974
53 23 25 54 0.026
53 23 25 55 0.026
7 27 29 28 0.026
7 27 29 60 179.974
58 27 29 28 179.974
58 27 29 60 0.026
8 28 29 27 0.026
8 28 29 60 179.974
59 28 29 27 179.974
59 28 29 60 0.026
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