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ID: API-42785 CAS:915-30-0 Supplier:APIchem SMILES:O(C(=O)C1(CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N)c1ccccc1)CC ChemMol.com FORMULA: C30H32N2O2
MASS: 452.5873
EXACT MASS: 452.2463783
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.5321 0.0000
N 3 3.2348 3.8646 0.0000
N 4 5.9776 6.5165 2.7452 0.0000
C 5 1.7320 1.8793 2.0000 4.6407 0.0000
C 6 2.7320 2.6359 1.7320 4.0090 1.0000 0.0000
C 7 1.5060 2.4120 1.7320 4.4721 1.0000 1.7320
C 8 3.3460 3.5566 1.0000 3.0119 1.7320 1.0000
C 9 2.4495 3.3940 1.0000 3.6056 1.7320 2.0000
C 10 4.1468 4.8618 1.0000 1.8804 3.0000 2.6457
C 11 2.2771 1.6287 2.7516 5.1559 1.0001 1.1472
C 12 1.0000 1.0000 2.9093 5.6093 1.0000 1.9318
C 13 4.4118 5.3779 1.7320 2.2361 3.6055 3.4641
C 14 5.4033 6.3737 2.6457 2.0000 4.5826 4.3589
C 15 3.2552 2.5558 2.8642 4.8347 1.7321 1.1604
C 16 2.2267 0.9454 3.6757 6.1515 1.7321 2.1451
C 17 6.3975 7.3706 3.6055 2.2361 5.5678 5.2915
C 18 5.3785 6.5348 3.1196 3.0000 4.8715 4.8439
C 19 3.9726 2.9415 3.8438 5.6056 2.6458 2.1593
C 20 3.1849 1.7363 4.4813 6.7741 2.6458 2.8138
C 21 5.6093 6.3675 2.5036 1.0000 4.5020 4.0664
C 22 3.9440 2.6256 4.5513 6.5330 3.0001 2.8193
C 23 1.0001 1.6779 4.2342 6.9757 2.6458 3.6327
C 24 4.5826 5.8518 2.8754 3.6055 4.3363 4.5020
C 25 6.8699 7.9757 4.3589 3.2348 6.2450 6.0827
C 26 6.2919 7.4995 4.1144 3.6055 5.8645 5.8416
C 27 7.0279 7.8576 4.0000 1.8804 6.0000 5.5678
C 28 1.7321 2.6763 4.7884 7.4786 3.4641 4.4641
C 29 4.8715 6.2708 3.7416 4.5826 4.9534 5.2661
C 30 7.8694 8.9617 5.2915 3.8032 7.2111 7.0000
C 31 6.5054 7.8308 4.7602 4.5826 6.3343 6.4489
C 32 8.0077 8.8568 5.0000 2.7452 7.0000 6.5574
C 33 8.3900 9.3664 5.5678 3.6056 7.5498 7.2111
C 34 5.8645 7.2706 4.6039 5.0000 5.9326 6.1961
H 35 0.8898 1.9213 2.3451 5.0885 1.0812 2.0294
H 36 1.4738 2.7142 2.0296 4.6868 1.5967 2.3451
H 37 3.3214 3.0486 2.0296 3.9074 1.5967 0.6200
H 38 2.6945 2.2581 2.3451 4.5829 1.0813 0.6200
H 39 2.2584 3.4411 1.5968 4.0587 2.0295 2.5068
H 40 2.9786 4.0046 1.0812 3.2767 2.3451 2.5067
H 41 3.9167 4.1766 1.0813 2.4180 2.3451 1.5967
H 42 3.7363 3.7105 1.5968 3.1265 2.0295 1.0812
H 43 4.7667 5.4600 1.5967 1.3006 3.5889 3.1512
H 44 4.3104 4.8347 1.0812 1.6908 2.9561 2.4059
H 45 3.8069 4.8271 1.4155 2.7198 3.1102 3.1021
H 46 4.4738 5.5784 2.1829 2.7589 3.8982 3.8917
H 47 3.5158 3.0408 2.4790 4.2449 1.8397 0.9663
H 48 1.7965 0.3363 3.8397 6.4386 1.8397 2.4914
H 49 4.5564 3.5612 4.0976 5.5728 3.1408 2.5111
H 50 3.4099 1.8838 5.0387 7.3819 3.1408 3.4028
H 51 4.5159 3.1358 5.1393 7.0209 3.6200 3.4100
H 52 1.0813 1.0951 4.1911 6.9308 2.4059 3.3448
H 53 1.5967 1.8479 4.8270 7.5716 3.1512 4.1137
H 54 6.6009 7.7870 4.3318 3.6051 6.1257 6.0634
H 55 4.0018 5.2414 2.3304 3.4849 3.7173 3.9093
H 56 6.8652 7.5901 3.7289 1.3314 5.7153 5.2004
H 57 6.7918 7.9444 4.4114 3.4849 6.2508 6.1425
H 58 2.1115 2.7203 5.2859 8.0026 3.8121 4.8042
H 59 2.2901 3.2958 5.1993 7.8383 4.0131 5.0106
H 60 1.5201 2.7739 4.3226 6.9703 3.1995 4.1887
H 61 8.2121 9.3645 5.7745 4.4132 7.6540 7.4970
H 62 4.5211 5.9750 3.8362 5.0104 4.8067 5.2320
H 63 8.4259 9.2014 5.3371 2.8727 7.3297 6.8179
H 64 7.1102 8.4464 5.3616 5.0104 6.9540 7.0585
H 65 9.0083 9.9854 6.1810 4.1357 8.1660 7.8144
H 66 6.1409 7.5918 5.1356 5.6200 6.3541 6.6816
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 2.6457 1.7320 1.7320 0.0000
C 11 1.9924 2.1451 2.6936 3.7225 0.0000
C 12 1.4142 2.7320 2.3941 3.8982 1.2856 0.0000
C 13 3.0000 2.6457 2.0000 1.0000 4.4527 4.3813
C 14 4.0000 3.4641 3.0000 1.7320 5.3956 5.3785
C 15 2.6936 1.9870 3.1396 3.7155 1.0000 2.2771
C 16 2.5795 3.1395 3.4509 4.6654 1.0000 1.3317
C 17 5.0000 4.3589 4.0000 2.6457 6.3559 6.3765
C 18 4.1231 4.0576 3.1623 2.3942 5.7772 5.5371
C 19 3.6366 2.9240 4.1367 4.6542 1.7320 2.9728
C 20 3.5530 3.8024 4.3777 5.4427 1.7321 2.3295
C 21 4.1231 3.0880 3.1623 1.5060 5.1815 5.4033
C 22 3.9886 3.7155 4.6654 5.4379 2.0000 2.9931
C 23 2.5036 4.3198 3.4253 5.1374 2.9729 1.7321
C 24 3.4745 3.8730 2.6084 2.4495 5.3010 4.8715
C 25 5.5678 5.1961 4.5826 3.4641 7.0970 6.9757
C 26 5.0920 5.0390 4.1468 3.3460 6.7761 6.5054
C 27 5.5678 4.5826 4.5826 3.0000 6.6868 6.8842
C 28 3.0881 5.0391 3.8730 5.6029 3.9205 2.6458
C 29 4.0090 4.7396 3.2869 3.4252 5.9469 5.3352
C 30 6.5574 6.0827 5.5678 4.3589 8.0407 7.9619
C 31 5.4706 5.7320 4.6039 4.1144 7.2925 6.8594
C 32 6.5574 5.5678 5.5678 4.0000 7.6811 7.8819
C 33 7.0000 6.2450 6.0000 4.5826 8.3048 8.3740
C 34 5.0000 5.6028 4.2426 4.1468 6.9213 6.3343
H 35 0.6200 2.5067 1.5967 3.2657 1.9273 0.9735
H 36 0.6200 2.5068 1.0813 2.8114 2.5677 1.7678
H 37 2.3451 1.0813 2.5068 2.8114 1.4382 2.4655
H 38 2.0295 1.5967 2.5068 3.2657 0.6412 1.7618
H 39 1.0812 2.3451 0.6200 2.1829 3.0284 2.4604
H 40 1.5967 2.0294 0.6200 1.4155 3.2907 3.0047
H 41 2.5068 0.6200 2.0295 1.4156 2.7432 3.3443
H 42 2.5068 0.6200 2.3451 2.1829 2.1556 3.0011
H 43 3.2657 2.1828 2.3451 0.6200 4.2616 4.5052
H 44 2.8113 1.4155 2.0295 0.6200 3.5385 3.9190
H 45 2.4267 2.4059 1.4332 1.0812 4.0095 3.8273
H 46 3.1671 3.1512 2.1944 1.5968 4.8059 4.5791
H 47 2.6861 1.5212 2.9319 3.2443 1.4157 2.5951
H 48 2.4982 3.4477 3.4526 4.8397 1.4158 1.0991
H 49 4.1093 3.1255 4.5110 4.8222 2.2900 3.5569
H 50 3.9890 4.3979 4.8656 6.0125 2.2901 2.6694
H 51 4.6081 4.2758 5.2809 6.0055 2.6200 3.5843
H 52 2.5055 4.1323 3.4880 5.1433 2.5419 1.4156
H 53 3.1019 4.8588 4.0382 5.7433 3.3388 2.1828
H 54 5.3763 5.2330 4.4187 3.5192 7.0225 6.7905
H 55 2.8567 3.3299 1.9916 2.0583 4.6851 4.2575
H 56 5.3763 4.2029 4.4187 2.7431 6.3369 6.6375
H 57 5.5325 5.2844 4.5610 3.5573 7.1282 6.9455
H 58 3.5621 5.4575 4.4037 6.1356 4.1358 2.9083
H 59 3.5450 5.5291 4.2463 5.9580 4.5193 3.2380
H 60 2.6745 4.6657 3.3730 5.0901 3.7952 2.5121
H 61 6.9530 6.6018 5.9770 4.8708 8.5123 8.3652
H 62 3.8263 4.8146 3.2321 3.6773 5.8068 5.0786
H 63 6.9530 5.8193 5.9770 4.3433 7.9561 8.2415
H 64 6.0900 6.3258 5.2233 4.6841 7.9107 7.4771
H 65 7.6200 6.8428 6.6200 5.1927 8.9135 8.9935
H 66 5.3948 6.1355 4.7015 4.7301 7.3507 6.6845
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0000 0.0000
C 15 4.5891 5.4463 0.0000
C 16 5.3310 6.2988 1.7321 0.0000
C 17 2.0000 1.0000 6.3453 7.2753 0.0000
C 18 1.4142 1.0000 5.9838 6.6024 1.4142 0.0000
C 19 5.5576 6.3854 1.0000 2.0000 7.2568 6.9606
C 20 6.1843 7.1265 2.0000 1.0001 8.0825 7.4990
C 21 1.4142 1.0000 5.0516 6.1447 1.4142 2.0000
C 22 6.2833 7.1649 1.7321 1.7321 8.0742 7.6593
C 23 5.3536 6.3344 3.9726 2.5945 7.3205 6.2335
C 24 1.5060 1.7320 5.6623 6.0363 2.3942 1.0000
C 25 2.6457 1.7320 7.1776 7.9739 1.0000 1.5060
C 26 2.3942 1.7320 6.9780 7.5936 1.5060 1.0000
C 27 2.6457 1.7320 6.5276 7.6506 1.0000 2.3942
C 28 5.6506 6.5873 4.9187 3.5939 7.5404 6.3344
C 29 2.5036 2.6457 6.4192 6.5843 3.1196 1.7320
C 30 3.6055 2.6457 8.0697 8.9352 1.7320 2.5036
C 31 3.1196 2.6457 7.6050 8.0361 2.5036 1.7320
C 32 3.6055 2.6457 7.4974 8.6479 1.7320 3.1196
C 33 4.0000 3.0000 8.2138 9.2434 2.0000 3.1623
C 34 3.1623 3.0000 7.3548 7.5779 3.1623 2.0000
H 35 3.5889 4.5875 2.7923 2.2754 5.5866 4.6499
H 36 2.9561 3.9400 3.3095 3.0458 4.9304 3.9118
H 37 3.7221 4.5430 0.9369 2.4037 5.4243 5.1307
H 38 4.0761 4.9779 0.6645 1.6195 5.9114 5.4468
H 39 2.1944 3.1671 3.6048 3.6607 4.1528 3.1320
H 40 1.4332 2.4267 3.6647 4.0689 3.4240 2.5426
H 41 2.4059 3.1022 2.4647 3.7419 3.9317 3.8094
H 42 3.1512 3.8917 1.7085 3.1467 4.7287 4.5641
H 43 1.0813 1.4156 4.1608 5.2241 2.1997 2.2716
H 44 1.5968 2.1829 3.3757 4.5199 2.9967 2.9527
H 45 0.6200 1.5967 4.2552 4.8422 2.5913 1.7679
H 46 0.6200 1.0812 5.0402 5.6293 1.9884 0.9736
H 47 4.1661 4.9736 0.6200 2.2901 5.8410 5.5764
H 48 5.4110 6.3999 2.2901 0.6200 7.3918 6.6114
H 49 5.7685 6.5374 1.4157 2.6200 7.3621 7.1818
H 50 6.7229 7.6785 2.6200 1.4158 8.6442 8.0121
H 51 6.8699 7.7363 2.2900 2.2901 8.6315 8.2540
H 52 5.4720 6.4676 3.5291 2.0346 7.4645 6.4597
H 53 5.9731 6.9543 4.3256 2.7931 7.9403 6.8469
H 54 2.6009 1.8397 7.1895 7.8572 1.4158 1.2564
H 55 1.2564 1.8397 5.0691 5.4163 2.6815 1.4158
H 56 2.6009 1.8397 6.1038 7.3178 1.4158 2.6815
H 57 2.6815 1.8397 7.2552 7.9827 1.2564 1.4158
H 58 6.2290 7.1767 5.1335 3.6647 8.1369 6.9453
H 59 5.9126 6.8135 5.5148 4.2137 7.7387 6.4742
H 60 5.0819 6.0041 4.7752 3.6292 6.9479 5.7255
H 61 4.0601 3.1408 8.5862 9.3845 2.2901 2.8388
H 62 2.8388 3.1408 6.3647 6.3672 3.6974 2.2901
H 63 4.0601 3.1408 7.7000 8.9378 2.2901 3.6974
H 64 3.6974 3.1408 8.2129 8.6562 2.8388 2.2901
H 65 4.6200 3.6200 8.8048 9.8561 2.6200 3.7556
H 66 3.7556 3.6200 7.8349 7.9585 3.7556 2.6200
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 1.7320 0.0000
C 21 5.9244 6.8802 0.0000
C 22 1.0000 1.0000 6.7829 0.0000
C 23 4.5408 3.4014 6.5873 4.3027 0.0000
C 24 6.6602 6.9810 2.6457 7.2591 5.3786 0.0000
C 25 8.1170 8.8290 2.3942 8.8939 7.7367 2.4495
C 26 7.9508 8.4963 2.6457 8.6581 7.1075 1.7320
C 27 7.3704 8.3812 1.5060 8.2548 7.9866 3.3460
C 28 5.5283 4.3916 6.9757 5.3018 1.0000 5.4034
C 29 7.4185 7.5619 3.6055 7.9387 5.5372 1.0000
C 30 8.9874 9.7720 3.1196 9.7959 8.7362 3.4252
C 31 8.5960 8.9797 3.6055 9.2353 7.2283 2.0000
C 32 8.3193 9.3694 2.5036 9.2194 8.9582 4.1144
C 33 9.0794 10.0204 3.1623 9.9452 9.3015 4.1468
C 34 8.3547 8.5518 4.0000 8.9063 6.5055 1.7320
H 35 3.6527 3.2746 4.7402 3.8478 1.8897 3.9335
H 36 4.2422 4.0399 4.2125 4.5476 2.3975 3.1544
H 37 1.8430 2.8804 4.1174 2.6658 4.1906 4.8913
H 38 1.6382 2.2057 4.6788 2.2126 3.4922 5.0670
H 39 4.5876 4.6318 3.5003 5.0275 3.1679 2.4117
H 40 4.6647 4.9885 2.7042 5.2428 3.9245 2.0164
H 41 3.3317 4.3620 2.5952 4.1925 4.9017 3.7774
H 42 2.5391 3.6646 3.3853 3.4208 4.6743 4.4487
H 43 5.0589 5.9642 0.9207 5.8926 5.7567 2.5786
H 44 4.2636 5.2166 1.6769 5.1076 5.3104 3.0676
H 45 5.2448 5.7315 1.9934 5.9060 4.7400 1.4739
H 46 6.0253 6.5261 1.8413 6.7006 5.3654 0.8898
H 47 1.4158 2.6200 4.5142 2.2901 4.3257 5.3402
H 48 2.6200 1.4158 6.3409 2.2901 2.0127 5.9671
H 49 0.6200 2.2900 5.9914 1.4158 5.1525 6.9598
H 50 2.2901 0.6200 7.4650 1.4158 3.4479 7.4516
H 51 1.4157 1.4157 7.3192 0.6199 4.8100 7.8704
H 52 4.0158 2.7950 6.6282 3.7156 0.6200 5.6582
H 53 4.7883 3.4669 7.2004 4.4252 0.6199 5.9822
H 54 8.1535 8.7480 2.6815 8.8825 7.4270 2.0583
H 55 6.0686 6.3614 2.6009 6.6493 4.8294 0.6201
H 56 6.9100 8.0027 1.2564 7.8193 7.8437 3.5573
H 57 8.2083 8.8579 2.6009 8.9605 7.6353 2.2901
H 58 5.6502 4.3593 7.5348 5.3151 1.1766 6.0196
H 59 6.1426 5.0075 7.2754 5.9215 1.6200 5.5107
H 60 5.4744 4.5098 6.4279 5.3607 1.1766 4.7883
H 61 9.5183 10.2442 3.6974 10.3057 9.0461 3.6773
H 62 7.3568 7.3590 4.0601 7.8068 5.1117 1.4158
H 63 8.4773 9.6156 2.8388 9.4048 9.3913 4.6841
H 64 9.2017 9.5995 4.0601 9.8500 7.8169 2.6200
H 65 9.6587 10.6259 3.7556 10.5348 9.9171 4.7301
H 66 8.8342 8.9441 4.6200 9.3461 6.7096 2.2901
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 0.8966 0.0000
C 27 1.7320 2.4495 0.0000
C 28 7.8354 7.1264 8.2937 0.0000
C 29 2.8754 2.0000 4.1144 5.3786 0.0000
C 30 1.0000 1.7527 2.0000 8.8237 3.7416 0.0000
C 31 1.7527 1.0000 3.4252 7.1075 1.7320 2.3108
C 32 2.0000 2.8754 1.0000 9.2331 4.7602 1.7320
C 33 1.7320 2.6084 1.7320 9.4755 4.6039 1.0000
C 34 2.6084 1.7320 4.1468 6.2920 1.0000 3.2869
H 35 6.1177 5.5988 6.1774 2.5328 4.3644 7.1127
H 36 5.3984 4.8408 5.5909 2.7919 3.5678 6.3975
H 37 6.2748 6.1162 5.5909 5.0512 5.7105 7.1525
H 38 6.7003 6.4459 6.1774 4.3991 5.7934 7.6197
H 39 4.6148 4.0720 4.8385 3.4760 2.9317 5.6135
H 40 3.9716 3.5270 4.0630 4.2715 2.7644 4.9607
H 41 4.8211 4.7584 4.0630 5.5842 4.7071 5.6637
H 42 5.6148 5.5277 4.8385 5.4591 5.3363 6.4608
H 43 3.1022 3.1348 2.4267 6.2100 3.5785 3.9317
H 44 3.8917 3.8703 3.1671 5.8670 4.0452 4.7287
H 45 3.1512 2.7667 3.2657 5.0311 2.3976 4.1347
H 46 2.4059 1.9704 2.8113 5.5529 1.8896 3.4019
H 47 6.7043 6.5599 5.9722 5.2286 6.1544 7.5716
H 48 8.0309 7.5873 7.8397 3.0117 6.4310 9.0097
H 49 8.2597 8.1584 7.3921 6.1365 7.7640 9.0932
H 50 9.3685 9.0052 8.9686 4.4033 7.9850 10.3214
H 51 9.4675 9.2515 8.7765 5.8037 8.5569 10.3579
H 52 7.9503 7.3714 8.0696 1.5967 5.9087 8.9496
H 53 8.3511 7.7129 8.6047 1.0812 6.1076 9.3501
H 54 0.6201 0.3382 2.2901 7.4580 2.3304 1.4158
H 55 2.9210 2.2901 3.5573 4.9205 1.4158 3.9164
H 56 2.2901 2.9210 0.6201 8.2218 4.4114 2.6200
H 57 0.3382 0.6201 2.0583 7.6932 2.6200 1.1438
H 58 8.4478 7.7441 8.8745 0.6200 5.9973 9.4377
H 59 7.9593 7.2080 8.5376 0.6200 5.3721 8.9339
H 60 7.2243 6.5091 7.7189 0.6200 4.7602 8.2106
H 61 1.4158 1.9464 2.6200 9.0716 3.8362 0.6201
H 62 3.4938 2.6200 4.6841 4.8762 0.6201 4.3603
H 63 2.6200 3.4938 1.4158 9.7093 5.3616 2.2901
H 64 1.9464 1.4158 3.6773 7.6650 2.2901 2.2322
H 65 2.2901 3.1360 2.2901 10.0806 5.1356 1.4158
H 66 3.1360 2.2901 4.7301 6.4068 1.4158 3.7195
C 31 C 32 C 33 C 34 H 35 H 36
------------------------------------------------------------------
C 31 0.0000
C 32 3.7416 0.0000
C 33 3.2869 1.0000 0.0000
C 34 1.0000 4.6039 4.2426 0.0000
H 35 5.9095 7.1642 7.5856 5.3641 0.0000
H 36 5.1198 6.5607 6.9194 4.5673 0.7970 0.0000
H 37 6.7892 6.5607 7.2796 6.6102 2.6462 2.9532
H 38 7.0312 7.1642 7.8279 6.7412 2.1561 2.6463
H 39 4.4000 5.7988 6.1381 3.9201 1.5278 0.7847
H 40 4.0020 5.0342 5.4215 3.6901 2.1652 1.5279
H 41 5.5255 5.0342 5.7557 5.5034 3.0556 2.9499
H 42 6.2643 5.7988 6.5415 6.1807 2.9498 3.0557
H 43 3.9979 3.4240 4.0630 4.1800 3.8856 3.4209
H 44 4.6832 4.1528 4.8385 4.7565 3.4207 3.0946
H 45 3.3512 4.2225 4.5875 3.2059 3.0000 2.3439
H 46 2.5810 3.6997 3.9399 2.5506 3.7118 3.0001
H 47 7.2382 6.9316 7.6732 7.0579 2.9179 3.3035
H 48 7.9573 8.8397 9.3807 7.4306 2.0666 2.8633
H 49 8.8544 8.3130 9.1174 8.6753 4.1830 4.7247
H 50 9.4513 9.9599 10.5946 8.9811 3.6407 4.4282
H 51 9.8422 9.7304 10.4791 9.5228 4.4573 5.1644
H 52 7.5654 9.0557 9.4602 6.8936 1.8922 2.5524
H 53 7.8106 9.5774 9.9206 7.0649 2.4835 3.0169
H 54 1.1438 2.6200 2.2901 1.9916 5.8942 5.1438
H 55 2.6200 4.4114 4.5610 2.2901 3.3266 2.5559
H 56 3.9164 1.4158 2.2901 4.5610 5.9943 5.4668
H 57 1.4158 2.3304 1.9916 2.2901 6.0650 5.3270
H 58 7.7268 9.8215 10.0806 6.9066 2.9740 3.3287
H 59 7.1026 9.4527 9.6341 6.2370 3.0303 3.1731
H 60 6.4884 8.6491 8.8726 5.6785 2.1804 2.2974
H 61 2.2322 2.2901 1.4158 3.2321 7.4879 6.7491
H 62 2.2901 5.3616 5.2233 1.4158 4.1060 3.3218
H 63 4.3603 0.6201 1.4158 5.2233 7.5670 6.9983
H 64 0.6201 3.8362 3.2321 1.4158 6.5251 5.7340
H 65 3.7195 1.4158 0.6200 4.7015 8.2053 7.5372
H 66 1.4158 5.1356 4.7015 0.6200 5.7109 4.9201
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.7970 0.0000
H 39 3.0557 2.9499 0.0000
H 40 2.9498 3.0556 0.7971 0.0000
H 41 1.5279 2.1652 2.6463 2.1561 0.0000
H 42 0.7847 1.5278 2.9532 2.6462 0.7971 0.0000
H 43 3.2326 3.7661 2.7657 1.9785 1.7320 2.5291
H 44 2.4433 3.0114 2.5703 1.8727 0.9350 1.7320
H 45 3.4440 3.6944 1.5763 0.8348 2.3121 2.9752
H 46 4.2097 4.4883 2.2154 1.5763 2.9753 3.6918
H 47 0.4496 0.8335 3.4635 3.3916 1.9192 1.1337
H 48 2.8532 2.0564 3.5574 4.0703 4.0652 3.5493
H 49 2.0695 2.0801 5.0040 4.9996 3.4387 2.6457
H 50 3.4959 2.8037 5.0695 5.4828 4.9666 4.2793
H 51 3.2081 2.8125 5.6473 5.8545 4.7241 3.9387
H 52 3.8583 3.1133 3.3369 4.0410 4.7373 4.4167
H 53 4.6422 3.9059 3.7878 4.5434 5.4526 5.1765
H 54 6.3135 6.6728 4.3701 3.7989 4.9210 5.7009
H 55 4.3216 4.4646 1.8005 1.4091 3.2942 3.9224
H 56 5.1685 5.7979 4.7460 3.9524 3.6478 4.3992
H 57 6.3656 6.7565 4.5478 3.9436 4.9415 5.7294
H 58 5.3665 4.6671 4.0424 4.8333 6.0247 5.8361
H 59 5.6080 4.9793 3.7889 4.5841 6.0518 5.9781
H 60 4.7956 4.2060 2.9313 3.7283 5.1804 5.1295
H 61 7.6780 8.1150 5.9705 5.3614 6.2072 7.0035
H 62 5.7224 5.7194 2.7827 2.7890 4.8611 5.4273
H 63 6.7679 7.4124 6.2509 5.4712 5.2553 5.9918
H 64 7.3885 7.6439 5.0183 4.6201 6.0989 6.8480
H 65 7.8692 8.4298 6.7554 6.0411 6.3427 7.1239
H 66 7.1206 7.2083 4.3260 4.1783 6.0666 6.7239
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 0.7971 0.0000
H 45 1.4515 1.6888 0.0000
H 46 1.6889 2.2064 0.7971 0.0000
H 47 3.6435 2.8489 3.8936 4.6584 0.0000
H 48 5.4261 4.7700 4.8799 5.6466 2.8059 0.0000
H 49 5.1662 4.3708 5.5128 6.2736 1.6200 3.2400
H 50 6.5465 5.8087 6.2486 7.0386 3.2400 1.6200
H 51 6.4406 5.6495 6.5064 7.2993 2.8059 2.8059
H 52 5.7619 5.2444 4.8733 5.5521 3.9393 1.4310
H 53 6.3631 5.8985 5.3598 5.9837 4.7339 2.1763
H 54 3.2553 4.0149 3.0176 2.2280 6.7537 7.8670
H 55 2.3195 2.6744 0.9944 0.7723 4.7687 5.3515
H 56 2.1323 2.7987 3.2087 2.8966 5.5295 7.5481
H 57 3.2448 4.0218 3.1417 2.3673 6.8012 8.0135
H 58 6.7482 6.3671 5.6091 6.1514 5.5004 3.0531
H 59 6.5522 6.2676 5.2990 5.7539 5.8044 3.6314
H 60 5.6884 5.3918 4.4644 4.9596 5.0190 3.0965
H 61 4.4777 5.2733 4.5512 3.7861 8.1036 9.4292
H 62 3.9183 4.2915 2.6042 2.2579 6.1565 6.1609
H 63 3.7415 4.4183 4.6801 4.2145 7.1156 9.1649
H 64 4.5279 5.2382 3.9577 3.1790 7.8369 8.5752
H 65 4.6637 5.4322 5.2069 4.5534 8.2570 9.9981
H 66 4.7868 5.3442 3.7575 3.1389 7.5657 7.7720
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 2.8059 0.0000
H 51 1.6200 1.6200 0.0000
H 52 4.6333 2.8279 4.2079 0.0000
H 53 5.4076 3.4013 4.8807 0.7970 0.0000
H 54 8.3411 9.2656 9.4707 7.6815 8.0342 0.0000
H 55 6.3854 6.8316 7.2622 5.0814 5.4398 2.6017
H 56 6.8973 8.6007 8.3229 7.8803 8.4567 2.8060
H 57 8.3745 9.3858 9.5421 7.8730 8.2458 0.3012
H 58 6.2675 4.2836 5.7732 1.6343 0.8925 8.0753
H 59 6.7490 5.0045 6.4207 2.2128 1.6310 7.5441
H 60 6.0664 4.6042 5.8995 1.7880 1.5200 6.8413
H 61 9.6439 10.7817 10.8762 9.2932 9.6539 1.6200
H 62 7.7431 7.7466 8.4267 5.5239 5.6612 2.9501
H 63 8.4263 10.2160 9.8929 9.4582 10.0083 3.2401
H 64 9.4507 10.0713 10.4557 8.1657 8.3934 1.4230
H 65 9.6808 11.2028 11.0626 10.0792 10.5360 2.8059
H 66 9.1775 9.3483 9.9650 7.1374 7.2442 2.5162
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 3.6671 0.0000
H 57 2.8060 2.6017 0.0000
H 58 5.5303 8.7855 8.3089 0.0000
H 59 5.0761 8.5070 7.7936 0.8768 0.0000
H 60 4.3137 7.6667 7.0783 1.2400 0.8768 0.0000
H 61 4.2184 3.2401 1.4230 9.6897 9.1425 8.4538
H 62 1.6200 4.9470 3.2401 5.4909 4.8294 4.2630
H 63 4.9470 1.6200 2.9501 10.2891 9.9519 9.1347
H 64 3.2401 4.2184 1.6200 8.2827 7.6353 7.0476
H 65 5.1620 2.8059 2.5162 10.6873 10.2298 9.4755
H 66 2.8059 5.1620 2.8059 7.0114 6.2920 5.8055
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 4.4417 0.0000
H 63 2.8060 5.9581 0.0000
H 64 1.9898 2.8060 4.4417 0.0000
H 65 1.6200 5.7556 1.6200 3.5793 0.0000
H 66 3.5793 1.6200 5.7556 1.6200 5.1195 0.0000
ATOMIC CHARGES
O 1 -0.4642955912
O 2 -0.2498473084
N 3 -0.3021651604
N 4 -0.1952879694
C 5 0.0948697441
C 6 -0.0202800436
C 7 -0.0202800436
C 8 0.0002024075
C 9 0.0002024075
C 10 0.0009375113
C 11 -0.0305286666
C 12 0.3177782476
C 13 -0.0134552384
C 14 0.1081534862
C 15 -0.0575143690
C 16 -0.0575143690
C 17 -0.0231552264
C 18 -0.0231552264
C 19 -0.0614713580
C 20 -0.0614713580
C 21 0.0787261263
C 22 -0.0617409998
C 23 0.0896762237
C 24 -0.0567510815
C 25 -0.0567510815
C 26 -0.0567510815
C 27 -0.0567510815
C 28 -0.0305880651
C 29 -0.0614445385
C 30 -0.0614445385
C 31 -0.0614445385
C 32 -0.0614445385
C 33 -0.0617403021
C 34 -0.0617403021
H 35 0.0291326998
H 36 0.0291326998
H 37 0.0291326998
H 38 0.0291326998
H 39 0.0426881391
H 40 0.0426881391
H 41 0.0426881391
H 42 0.0426881391
H 43 0.0427155387
H 44 0.0427155387
H 45 0.0299206846
H 46 0.0299206846
H 47 0.0620589791
H 48 0.0620589791
H 49 0.0617667955
H 50 0.0617667955
H 51 0.0617583582
H 52 0.0694459051
H 53 0.0694459051
H 54 0.0620860591
H 55 0.0620860591
H 56 0.0620860591
H 57 0.0620860591
H 58 0.0262269610
H 59 0.0262269610
H 60 0.0262269610
H 61 0.0617671405
H 62 0.0617671405
H 63 0.0617671405
H 64 0.0617671405
H 65 0.0617583609
H 66 0.0617583609
BOND ANGLES
23 1 12 C3 O3 C2 119.998
12 1 23 C2 O3 C3 119.998
1 23 28 O3 C3 C3 119.998
1 23 52 O3 C3 HC 79.998
1 23 53 O3 C3 HC 159.998
9 3 8 C3 N3 C3 119.999
3 8 41 N3 C3 HC 80.004
3 8 42 N3 C3 HC 160.002
10 3 8 C3 N3 C3 120.001
3 8 41 N3 C3 HC 80.004
3 8 42 N3 C3 HC 160.002
8 3 9 C3 N3 C3 119.999
3 9 39 N3 C3 HC 160.002
3 9 40 N3 C3 HC 79.995
10 3 9 C3 N3 C3 120.001
3 9 39 N3 C3 HC 160.002
3 9 40 N3 C3 HC 79.995
8 3 10 C3 N3 C3 120.001
3 10 13 N3 C3 C3 120.001
3 10 43 N3 C3 HC 159.996
3 10 44 N3 C3 HC 79.997
9 3 10 C3 N3 C3 120.001
3 10 13 N3 C3 C3 120.001
3 10 43 N3 C3 HC 159.996
3 10 44 N3 C3 HC 79.997
7 5 6 C3 C3 C3 119.999
5 6 8 C3 C3 C3 120.001
5 6 37 C3 C3 HC 159.993
5 6 38 C3 C3 HC 80.004
11 5 6 Car C3 C3 69.999
5 6 8 C3 C3 C3 120.001
5 6 37 C3 C3 HC 159.993
5 6 38 C3 C3 HC 80.004
12 5 6 C2 C3 C3 150.001
5 6 8 C3 C3 C3 120.001
5 6 37 C3 C3 HC 159.993
5 6 38 C3 C3 HC 80.004
6 5 7 C3 C3 C3 119.999
5 7 9 C3 C3 C3 120.001
5 7 35 C3 C3 HC 79.995
5 7 36 C3 C3 HC 159.993
11 5 7 Car C3 C3 170.002
5 7 9 C3 C3 C3 120.001
5 7 35 C3 C3 HC 79.995
5 7 36 C3 C3 HC 159.993
12 5 7 C2 C3 C3 90.000
5 7 9 C3 C3 C3 120.001
5 7 35 C3 C3 HC 79.995
5 7 36 C3 C3 HC 159.993
6 5 11 C3 C3 Car 69.999
5 11 15 C3 Car Car 120.003
5 11 16 C3 Car Car 119.995
7 5 11 C3 C3 Car 170.002
5 11 15 C3 Car Car 120.003
5 11 16 C3 Car Car 119.995
12 5 11 C2 C3 Car 80.002
5 11 15 C3 Car Car 120.003
5 11 16 C3 Car Car 119.995
6 5 12 C3 C3 C2 150.001
7 5 12 C3 C3 C2 90.000
11 5 12 Car C3 C2 80.002
37 6 8 HC C3 C3 80.006
6 8 41 C3 C3 HC 159.996
6 8 42 C3 C3 HC 79.997
38 6 8 HC C3 C3 159.996
6 8 41 C3 C3 HC 159.996
6 8 42 C3 C3 HC 79.997
8 6 37 C3 C3 HC 80.006
38 6 37 HC C3 HC 79.990
8 6 38 C3 C3 HC 159.996
37 6 38 HC C3 HC 79.990
35 7 9 HC C3 C3 160.004
7 9 39 C3 C3 HC 79.997
7 9 40 C3 C3 HC 160.004
36 7 9 HC C3 C3 80.006
7 9 39 C3 C3 HC 79.997
7 9 40 C3 C3 HC 160.004
9 7 35 C3 C3 HC 160.004
36 7 35 HC C3 HC 79.998
9 7 36 C3 C3 HC 80.006
35 7 36 HC C3 HC 79.998
42 8 41 HC C3 HC 79.999
41 8 42 HC C3 HC 79.999
40 9 39 HC C3 HC 80.007
39 9 40 HC C3 HC 80.007
43 10 13 HC C3 C3 80.004
10 13 14 C3 C3 C3 120.001
10 13 45 C3 C3 HC 79.995
10 13 46 C3 C3 HC 160.002
44 10 13 HC C3 C3 160.002
10 13 14 C3 C3 C3 120.001
10 13 45 C3 C3 HC 79.995
10 13 46 C3 C3 HC 160.002
13 10 43 C3 C3 HC 80.004
44 10 43 HC C3 HC 79.999
13 10 44 C3 C3 HC 160.002
43 10 44 HC C3 HC 79.999
16 11 15 Car Car Car 120.002
11 15 19 Car Car Car 119.999
11 15 47 Car Car HC 119.993
15 11 16 Car Car Car 120.002
11 16 20 Car Car Car 119.995
11 16 48 Car Car HC 120.007
45 13 14 HC C3 C3 160.004
13 14 17 C3 C3 Car 179.974
13 14 18 C3 C3 Car 90.000
13 14 21 C3 C3 C1 90.000
46 13 14 HC C3 C3 79.997
13 14 17 C3 C3 Car 179.974
13 14 18 C3 C3 Car 90.000
13 14 21 C3 C3 C1 90.000
14 13 45 C3 C3 HC 160.004
46 13 45 HC C3 HC 80.007
14 13 46 C3 C3 HC 79.997
45 13 46 HC C3 HC 80.007
18 14 17 Car C3 Car 90.000
14 17 25 C3 Car Car 120.001
14 17 27 C3 Car Car 120.001
21 14 17 C1 C3 Car 90.000
14 17 25 C3 Car Car 120.001
14 17 27 C3 Car Car 120.001
17 14 18 Car C3 Car 90.000
14 18 24 C3 Car Car 120.001
14 18 26 C3 Car Car 120.001
21 14 18 C1 C3 Car 179.974
14 18 24 C3 Car Car 120.001
14 18 26 C3 Car Car 120.001
17 14 21 Car C3 C1 90.000
18 14 21 Car C3 C1 179.974
47 15 19 HC Car Car 120.008
15 19 22 Car Car Car 120.005
15 19 49 Car Car HC 119.993
19 15 47 Car Car HC 120.008
48 16 20 HC Car Car 119.997
16 20 22 Car Car Car 120.003
16 20 50 Car Car HC 119.995
20 16 48 Car Car HC 119.997
27 17 25 Car Car Car 119.999
17 25 30 Car Car Car 120.001
17 25 54 Car Car HC 120.002
25 17 27 Car Car Car 119.999
17 27 32 Car Car Car 120.001
17 27 56 Car Car HC 120.002
26 18 24 Car Car Car 119.999
18 24 29 Car Car Car 120.001
18 24 55 Car Car HC 120.002
24 18 26 Car Car Car 119.999
18 26 31 Car Car Car 120.001
18 26 57 Car Car HC 120.002
49 19 22 HC Car Car 120.002
19 22 51 Car Car HC 120.003
22 19 49 Car Car HC 120.002
50 20 22 HC Car Car 120.002
20 22 51 Car Car HC 120.000
22 20 50 Car Car HC 120.002
52 23 28 HC C3 C3 160.004
23 28 58 C3 C3 HC 90.000
23 28 59 C3 C3 HC 179.974
23 28 60 C3 C3 HC 90.000
53 23 28 HC C3 C3 80.004
23 28 58 C3 C3 HC 90.000
23 28 59 C3 C3 HC 179.974
23 28 60 C3 C3 HC 90.000
28 23 52 C3 C3 HC 160.004
53 23 52 HC C3 HC 80.000
28 23 53 C3 C3 HC 80.004
52 23 53 HC C3 HC 80.000
55 24 29 HC Car Car 119.997
24 29 34 Car Car Car 120.001
24 29 62 Car Car HC 119.997
29 24 55 Car Car HC 119.997
54 25 30 HC Car Car 119.997
25 30 33 Car Car Car 120.001
25 30 61 Car Car HC 119.997
30 25 54 Car Car HC 119.997
57 26 31 HC Car Car 119.997
26 31 34 Car Car Car 120.001
26 31 64 Car Car HC 119.997
31 26 57 Car Car HC 119.997
56 27 32 HC Car Car 119.997
27 32 33 Car Car Car 120.001
27 32 63 Car Car HC 119.997
32 27 56 Car Car HC 119.997
59 28 58 HC C3 HC 90.000
60 28 58 HC C3 HC 179.974
58 28 59 HC C3 HC 90.000
60 28 59 HC C3 HC 90.000
58 28 60 HC C3 HC 179.974
59 28 60 HC C3 HC 90.000
62 29 34 HC Car Car 120.002
29 34 66 Car Car HC 120.001
34 29 62 Car Car HC 120.002
61 30 33 HC Car Car 120.002
30 33 65 Car Car HC 120.001
33 30 61 Car Car HC 120.002
64 31 34 HC Car Car 120.002
31 34 66 Car Car HC 120.001
34 31 64 Car Car HC 120.002
63 32 33 HC Car Car 120.002
32 33 65 Car Car HC 120.001
33 32 63 Car Car HC 120.002
TORSION ANGLES
23 1 12 2 0.026
23 1 12 5 179.974
12 1 23 28 179.974
12 1 23 52 0.026
12 1 23 53 0.026
9 3 8 6 0.026
9 3 8 41 179.974
9 3 8 42 179.974
10 3 8 6 179.974
10 3 8 41 0.026
10 3 8 42 0.026
8 3 9 7 0.026
8 3 9 39 179.974
8 3 9 40 179.974
10 3 9 7 179.974
10 3 9 39 0.026
10 3 9 40 0.026
8 3 10 13 179.974
8 3 10 43 0.026
8 3 10 44 0.026
9 3 10 13 0.026
9 3 10 43 179.974
9 3 10 44 179.974
7 5 6 8 0.026
7 5 6 37 179.974
7 5 6 38 179.974
11 5 6 8 179.974
11 5 6 37 0.026
11 5 6 38 0.026
12 5 6 8 179.974
12 5 6 37 0.026
12 5 6 38 0.026
6 5 7 9 0.026
6 5 7 35 179.974
6 5 7 36 179.974
11 5 7 9 179.974
11 5 7 35 0.026
11 5 7 36 0.026
12 5 7 9 179.974
12 5 7 35 0.026
12 5 7 36 0.026
6 5 11 15 0.026
6 5 11 16 179.974
7 5 11 15 179.974
7 5 11 16 0.026
12 5 11 15 179.974
12 5 11 16 0.026
6 5 12 1 179.974
6 5 12 2 0.026
7 5 12 1 0.026
7 5 12 2 179.974
11 5 12 1 179.974
11 5 12 2 0.026
5 6 8 3 0.026
5 6 8 41 179.974
5 6 8 42 179.974
37 6 8 3 179.974
37 6 8 41 0.026
37 6 8 42 0.026
38 6 8 3 179.974
38 6 8 41 0.026
38 6 8 42 0.026
5 7 9 3 0.026
5 7 9 39 179.974
5 7 9 40 179.974
35 7 9 3 179.974
35 7 9 39 0.026
35 7 9 40 0.026
36 7 9 3 179.974
36 7 9 39 0.026
36 7 9 40 0.026
3 10 13 14 179.974
3 10 13 45 0.026
3 10 13 46 0.026
43 10 13 14 0.026
43 10 13 45 179.974
43 10 13 46 179.974
44 10 13 14 0.026
44 10 13 45 179.974
44 10 13 46 179.974
5 11 15 19 179.974
5 11 15 47 0.026
16 11 15 19 0.026
16 11 15 47 179.974
5 11 16 20 179.974
5 11 16 48 0.026
15 11 16 20 0.026
15 11 16 48 179.974
10 13 14 17 180.000
10 13 14 18 179.974
10 13 14 21 0.026
45 13 14 17 180.000
45 13 14 18 0.026
45 13 14 21 179.974
46 13 14 17 180.000
46 13 14 18 0.026
46 13 14 21 179.974
13 14 17 25 180.000
13 14 17 27 180.000
18 14 17 25 0.026
18 14 17 27 179.974
21 14 17 25 179.974
21 14 17 27 0.026
13 14 18 24 0.026
13 14 18 26 179.974
17 14 18 24 179.974
17 14 18 26 0.026
21 14 18 24 180.000
21 14 18 26 180.000
13 14 21 4 180.000
17 14 21 4 180.000
18 14 21 4 180.000
11 15 19 22 0.026
11 15 19 49 179.974
47 15 19 22 179.974
47 15 19 49 0.026
11 16 20 22 0.026
11 16 20 50 179.974
48 16 20 22 179.974
48 16 20 50 0.026
14 17 25 30 179.974
14 17 25 54 0.026
27 17 25 30 0.026
27 17 25 54 179.974
14 17 27 32 179.974
14 17 27 56 0.026
25 17 27 32 0.026
25 17 27 56 179.974
14 18 24 29 179.974
14 18 24 55 0.026
26 18 24 29 0.026
26 18 24 55 179.974
14 18 26 31 179.974
14 18 26 57 0.026
24 18 26 31 0.026
24 18 26 57 179.974
15 19 22 20 0.026
15 19 22 51 179.974
49 19 22 20 179.974
49 19 22 51 0.026
16 20 22 19 0.026
16 20 22 51 179.974
50 20 22 19 179.974
50 20 22 51 0.026
1 23 28 58 179.974
1 23 28 59 180.000
1 23 28 60 0.026
52 23 28 58 0.026
52 23 28 59 180.000
52 23 28 60 179.974
53 23 28 58 0.026
53 23 28 59 180.000
53 23 28 60 179.974
18 24 29 34 0.026
18 24 29 62 179.974
55 24 29 34 179.974
55 24 29 62 0.026
17 25 30 33 0.026
17 25 30 61 179.974
54 25 30 33 179.974
54 25 30 61 0.026
18 26 31 34 0.026
18 26 31 64 179.974
57 26 31 34 179.974
57 26 31 64 0.026
17 27 32 33 0.026
17 27 32 63 179.974
56 27 32 33 179.974
56 27 32 63 0.026
24 29 34 31 0.026
24 29 34 66 179.974
62 29 34 31 179.974
62 29 34 66 0.026
25 30 33 32 0.026
25 30 33 65 179.974
61 30 33 32 179.974
61 30 33 65 0.026
26 31 34 29 0.026
26 31 34 66 179.974
64 31 34 29 179.974
64 31 34 66 0.026
27 32 33 30 0.026
27 32 33 65 179.974
63 32 33 30 179.974
63 32 33 65 0.026
|