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N,N'-Dimethyl-9,9'-bisacridinium nitrate |
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ID: API-45531 CAS:2315-97-1 Supplier:APIchem SMILES:[O-][N+](=O)[O-].[O-][N+](=O)[O-].[n+]1(c2c(c(c3c4c([n+](c5c3cccc5)C)cccc4)c3c1cccc3)cccc2)C ChemMol.com FORMULA: C28H22N4O6
MASS: 510.4975
EXACT MASS: 510.1539344
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 O 6
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O 1 0.0000
O 2 1.7320 0.0000
O 3 7.9834 6.3824 0.0000
O 4 9.6299 7.9834 1.7320 0.0000
O 5 1.7320 1.7320 6.7510 8.4603 0.0000
O 6 9.3753 7.8674 1.7321 1.7321 7.9835 0.0000
N 7 7.1296 6.1084 3.7616 5.1606 5.4472 3.7617
N 8 7.8125 7.9067 8.7038 10.1606 6.3147 8.7038
N 9 1.0000 1.0000 7.0011 8.6612 1.0000 8.3771
N 10 8.9697 7.3793 1.0000 1.0000 7.7004 1.0001
C 11 6.9938 6.4338 5.7265 7.1606 5.2682 5.7265
C 12 7.1382 6.8143 6.7167 8.1606 5.4584 6.7167
C 13 8.0966 7.8126 7.3671 8.7038 6.4339 7.1606
C 14 6.1084 5.4584 5.1606 6.7167 4.3764 5.4435
C 15 6.4338 6.3147 7.1606 8.7038 4.8202 7.3671
C 16 7.8405 7.1383 5.4435 6.7167 6.1085 5.1606
C 17 8.4021 8.3112 8.3424 9.6993 6.8144 8.1606
C 18 6.1865 5.2682 4.1606 5.7265 4.4847 4.5067
C 19 6.8143 6.9221 8.1606 9.6993 5.3174 8.3424
C 20 7.9015 6.9939 4.5067 5.7265 6.1866 4.1606
C 21 5.2440 4.8096 5.7650 7.4074 3.5264 6.2715
C 22 8.8599 8.4158 7.1274 8.3144 7.1583 6.6860
C 23 8.7520 8.1323 6.2715 7.4074 7.0244 5.7650
C 24 5.4220 5.2748 6.6860 8.3144 3.7862 7.1274
C 25 9.4302 9.3523 9.0832 10.3461 7.8531 8.7411
C 26 5.4300 4.3485 3.7345 5.4196 3.7975 4.4769
C 27 6.3110 6.6680 8.7411 10.3461 4.9765 9.0832
C 28 8.8647 7.8684 4.4769 5.4196 7.1643 3.7345
C 29 7.4021 6.1865 2.7980 4.1606 5.7993 2.7980
C 30 8.3112 8.5765 9.6993 11.1606 6.9221 9.6993
C 31 9.8457 9.4466 7.9657 9.0418 8.1574 7.3632
C 32 4.3086 3.7716 5.4852 7.1937 2.5767 6.2708
C 33 4.7498 4.9088 7.3632 9.0418 3.2613 7.9657
C 34 9.6406 8.9088 6.2708 7.1937 7.9086 5.4852
C 35 4.4230 3.4785 4.5142 6.2382 2.7638 5.4418
C 36 10.1088 9.8800 8.9113 10.0418 8.4731 8.3771
C 37 9.6923 8.7887 5.4418 6.2382 7.9715 4.5142
C 38 5.2736 5.6984 8.3771 10.0418 3.9857 8.9113
H 39 8.7700 8.2094 6.5521 7.7079 7.0486 6.0711
H 40 5.3521 5.1114 6.3772 8.0093 3.6821 6.8367
H 41 5.2929 4.9566 6.0711 7.7079 3.5954 6.5522
H 42 8.8059 8.3038 6.8367 8.0093 7.0932 6.3771
H 43 5.6410 4.4015 3.1341 4.8349 4.0905 3.9868
H 44 9.6744 9.6955 9.6763 10.9563 8.1463 9.3573
H 45 8.9844 7.8867 3.9867 4.8349 7.3136 3.1341
H 46 6.6854 7.1537 9.3573 10.9563 5.4412 9.6763
H 47 8.8379 9.0286 9.7742 11.1778 7.4028 9.6637
H 48 8.6640 9.0225 10.3170 11.7806 7.3420 10.3170
H 49 7.7982 8.1466 9.6637 11.1778 6.4653 9.7742
H 50 6.8211 5.5752 2.6719 4.2065 5.2455 3.0475
H 51 7.6322 6.3144 2.2168 3.5406 6.0902 2.2168
H 52 7.9890 6.7994 3.0475 4.2065 6.3653 2.6720
H 53 3.7892 3.4472 5.9694 7.6915 2.0710 6.8356
H 54 10.3152 9.8407 7.9476 8.9220 8.6111 7.2162
H 55 10.1823 9.4928 6.8356 7.6916 8.4516 5.9694
H 56 4.1329 4.3137 7.2162 8.9220 2.6480 7.9476
H 57 10.7144 10.4992 9.4174 10.4939 9.0856 8.8088
H 58 3.9945 2.9127 4.4841 6.2157 2.4264 5.5855
H 59 5.0475 5.6571 8.8088 10.4939 3.9254 9.4174
H 60 10.2605 9.3121 5.5855 6.2158 8.5456 4.4841
N 7 N 8 N 9 N 10 C 11 C 12
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N 7 0.0000
N 8 5.0000 0.0000
N 9 6.1865 7.3127 0.0000
N 10 4.1606 9.1606 7.9834 0.0000
C 11 2.0000 3.0000 6.1930 6.1606 0.0000
C 12 3.0000 2.0000 6.4338 7.1606 1.0000 0.0000
C 13 3.6056 1.7321 7.4159 7.7094 1.7321 1.0001
C 14 1.7320 3.6055 5.2682 5.7265 1.0000 1.7320
C 15 3.6055 1.7320 5.8168 7.7094 1.7320 1.0000
C 16 1.7321 3.6056 6.9939 5.7265 1.0001 1.7321
C 17 4.5826 1.0001 7.8126 8.7038 2.6458 1.7321
C 18 1.0000 4.5826 5.2643 4.7404 1.7320 2.6457
C 19 4.5826 1.0000 6.3147 8.7038 2.6457 1.7320
C 20 1.0001 4.5826 6.9910 4.7404 1.7321 2.6458
C 21 2.6902 3.4482 4.4746 6.4404 1.7602 2.0072
C 22 3.4484 2.6902 8.1151 7.3401 2.0074 1.7603
C 23 2.6903 3.4483 7.9388 6.4404 1.7603 2.0073
C 24 3.4483 2.6901 4.7804 7.3401 2.0073 1.7602
C 25 5.3335 1.7603 8.8518 9.3622 3.5081 2.6903
C 26 1.7602 5.3334 4.4653 4.4856 2.6902 3.5081
C 27 5.3334 1.7602 5.9458 9.3622 3.5081 2.6902
C 28 1.7603 5.3335 7.9335 4.4856 2.6903 3.5081
C 29 1.0000 6.0000 6.4212 3.1606 3.0000 4.0000
C 30 6.0000 1.0000 7.9067 10.1606 4.0000 3.0000
C 31 4.3833 3.0694 9.1236 8.0916 3.0490 2.7088
C 32 3.0693 4.3832 3.4847 6.2758 2.7087 3.0489
C 33 4.3832 3.0693 4.2541 8.0916 3.0489 2.7087
C 34 3.0694 4.3833 8.7912 6.2759 2.7088 3.0490
C 35 2.7087 5.2484 3.4786 5.3512 3.0693 3.6691
C 36 5.2484 2.7088 9.4621 9.0816 3.6691 3.0694
C 37 2.7088 5.2484 8.7888 5.3512 3.0694 3.6691
C 38 5.2484 2.7087 4.9386 9.0815 3.6691 3.0693
H 39 2.9280 3.1811 7.9789 6.7380 1.7865 1.8710
H 40 3.1811 2.9280 4.6665 7.0370 1.8710 1.7865
H 41 2.9280 3.1811 4.5647 6.7380 1.7865 1.8710
H 42 3.1811 2.9280 8.0376 7.0370 1.8710 1.7865
H 43 1.8710 5.9200 4.6521 3.9197 3.1811 4.0532
H 44 5.9200 1.8710 9.1462 9.9705 4.0532 3.1811
H 45 1.8710 5.9200 8.0293 3.9197 3.1811 4.0532
H 46 5.9200 1.8710 6.3895 9.9705 4.0532 3.1811
H 47 6.0319 1.1766 8.3949 10.1795 4.0478 3.0634
H 48 6.6200 1.6200 8.3142 10.7806 4.6200 3.6200
H 49 6.0319 1.1766 7.4381 10.1795 4.0478 3.0634
H 50 1.1766 6.0319 5.8345 3.2208 3.0634 4.0478
H 51 1.6200 6.6200 6.6386 2.5406 3.6200 4.6200
H 52 1.1766 6.0319 7.0136 3.2208 3.0634 4.0478
H 53 3.6892 4.5035 3.0293 6.7951 3.2061 3.4078
H 54 4.5036 3.6893 9.5637 7.9967 3.4079 3.2062
H 55 3.6893 4.5036 9.3492 6.7951 3.2062 3.4079
H 56 4.5035 3.6892 3.6378 7.9966 3.4078 3.2061
H 57 5.7973 3.2062 10.0761 9.5464 4.2751 3.6893
H 58 3.2061 5.7972 3.0181 5.3833 3.6892 4.2751
H 59 5.7972 3.2061 4.8266 9.5464 4.2751 3.6892
H 60 3.2062 5.7973 9.3456 5.3834 3.6893 4.2751
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.6458 0.0000
C 15 1.7321 2.0000 0.0000
C 16 2.0000 1.7321 2.6458 0.0000
C 17 1.0000 3.4641 2.0000 3.0000 0.0000
C 18 3.4641 1.0000 3.0000 2.0000 4.3589 0.0000
C 19 2.0000 3.0000 1.0000 3.4641 1.7321 4.0000
C 20 3.0000 2.0000 3.4641 1.0000 4.0000 1.7321
C 21 3.0072 1.0416 1.7164 2.6799 3.6019 1.7761
C 22 1.0416 3.0072 2.6799 1.7165 1.7760 3.6020
C 23 1.7164 2.6799 3.0072 1.0416 2.6224 3.0416
C 24 2.6799 1.7165 1.0416 3.0072 3.0415 2.6225
C 25 1.7761 4.4034 3.0416 3.6460 1.0416 5.2402
C 26 4.4034 1.7761 3.6460 3.0416 5.2402 1.0416
C 27 3.0416 3.6460 1.7761 4.4034 2.6799 4.6220
C 28 3.6460 3.0416 4.4034 1.7761 4.6220 2.6799
C 29 4.5826 2.6457 4.5826 2.6458 5.5678 1.7320
C 30 2.6458 4.5826 2.6457 4.5826 1.7321 5.5678
C 31 1.8001 4.0488 3.5322 2.6753 2.0693 4.6208
C 32 4.0488 1.8001 2.6753 3.5322 4.6208 2.0693
C 33 3.5322 2.6753 1.8001 4.0488 3.6767 3.4808
C 34 2.6753 3.5322 4.0488 1.8001 3.4808 3.6767
C 35 4.6477 2.0693 3.5164 3.6767 5.3519 1.8001
C 36 2.0693 4.6477 3.6767 3.5164 1.8001 5.3519
C 37 3.5164 3.6767 4.6477 2.0693 4.4053 3.5322
C 38 3.6767 3.5164 2.0693 4.6477 3.5322 4.4053
H 39 1.4558 2.7519 2.8620 1.2251 2.3299 3.2037
H 40 2.7520 1.4559 1.2252 2.8621 3.2038 2.3300
H 41 2.8621 1.2252 1.4559 2.7520 3.3913 2.0474
H 42 1.2251 2.8620 2.7519 1.4558 2.0474 3.3912
H 43 4.9111 2.3300 4.2482 3.3913 5.7817 1.4559
H 44 2.3299 4.9111 3.3912 4.2482 1.4558 5.7817
H 45 4.2482 3.3912 4.9111 2.3299 5.2303 2.8620
H 46 3.3913 4.2482 2.3300 4.9111 2.8621 5.2303
H 47 2.5121 4.7390 2.9083 4.5067 1.5201 5.6972
H 48 3.2380 5.1927 3.2380 5.1927 2.2901 6.1810
H 49 2.9083 4.5067 2.5121 4.7390 2.1115 5.5055
H 50 4.7390 2.5121 4.5067 2.9083 5.6972 1.5200
H 51 5.1927 3.2380 5.1927 3.2380 6.1810 2.2901
H 52 4.5067 2.9083 4.7390 2.5121 5.5055 2.1114
H 53 4.3962 2.3593 2.8696 4.0814 4.8642 2.6893
H 54 2.3593 4.3962 4.0814 2.8696 2.6893 4.8642
H 55 2.8696 4.0814 4.3962 2.3593 3.5453 4.2806
H 56 4.0814 2.8696 2.3593 4.3962 4.2806 3.5453
H 57 2.6893 5.2588 4.2806 4.0699 2.3593 5.9431
H 58 5.2588 2.6893 4.0699 4.2806 5.9431 2.3593
H 59 4.2806 4.0699 2.6893 5.2588 4.0814 4.9223
H 60 4.0699 4.2806 5.2588 2.6893 4.9223 4.0814
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 4.3589 0.0000
C 21 2.6224 3.0416 0.0000
C 22 3.0415 2.6225 3.6409 0.0000
C 23 3.6019 1.7761 3.5199 0.9307 0.0000
C 24 1.7760 3.6020 0.9307 3.5199 3.6409 0.0000
C 25 2.6799 4.6220 4.6249 2.0693 3.0000 4.0831
C 26 4.6220 2.6799 2.0694 4.6250 4.0831 3.0001
C 27 1.0416 5.2402 3.0000 4.0831 4.6249 2.0693
C 28 5.2402 1.0416 4.0831 3.0001 2.0694 4.6250
C 29 5.5678 1.7321 3.5081 4.3384 3.5081 4.3384
C 30 1.7320 5.5678 4.3383 3.5080 4.3383 3.5080
C 31 3.6767 3.4808 4.6558 1.0416 1.7052 4.4557
C 32 3.4808 3.6767 1.0417 4.6558 4.4557 1.7053
C 33 2.0693 4.6208 1.7052 4.4557 4.6558 1.0416
C 34 4.6208 2.0693 4.4557 1.7053 1.0417 4.6558
C 35 4.4053 3.5322 1.8002 5.0765 4.6914 2.6462
C 36 3.5322 4.4053 5.0764 1.8001 2.6461 4.6913
C 37 5.3519 1.8001 4.6914 2.6462 1.8002 5.0765
C 38 1.8001 5.3519 2.6461 4.6913 5.0764 1.8001
H 39 3.3912 2.0474 3.5264 0.6200 0.3108 3.5670
H 40 2.0474 3.3913 0.6199 3.5265 3.5671 0.3109
H 41 2.3300 3.2038 0.3108 3.5671 3.5265 0.6200
H 42 3.2037 2.3299 3.5670 0.3109 0.6199 3.5264
H 43 5.2303 2.8621 2.6893 5.0442 4.4240 3.6200
H 44 2.8620 5.2303 5.0441 2.6892 3.6199 4.4239
H 45 5.7817 1.4558 4.4240 3.6200 2.6893 5.0442
H 46 1.4559 5.7817 3.6199 4.4240 5.0441 2.6892
H 47 2.1114 5.5055 4.6247 3.2417 4.1259 3.8565
H 48 2.2901 6.1810 4.9114 4.0563 4.9115 4.0563
H 49 1.5200 5.6972 4.1259 3.8566 4.6247 3.2416
H 50 5.5055 2.1115 3.2417 4.6248 3.8567 4.1260
H 51 6.1810 2.2901 4.0564 4.9116 4.0564 4.9115
H 52 5.6972 1.5201 3.8566 4.1260 3.2418 4.6248
H 53 3.5453 4.2806 1.4559 5.0893 4.9658 1.8334
H 54 4.2806 3.5453 5.0893 1.4558 1.8333 4.9658
H 55 4.8642 2.6893 4.9658 1.8334 1.4559 5.0893
H 56 2.6893 4.8642 1.8333 4.9658 5.0893 1.4558
H 57 4.0814 4.9223 5.6963 2.3593 3.1478 5.3015
H 58 4.9223 4.0814 2.3594 5.6964 5.3015 3.1479
H 59 2.3593 5.9431 3.1478 5.3015 5.6963 2.3593
H 60 5.9431 2.3593 5.3015 3.1479 2.3594 5.6964
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 6.1716 0.0000
C 27 3.5199 5.0694 0.0000
C 28 5.0694 3.5199 6.1716 0.0000
C 29 6.2861 2.0072 6.2861 2.0073 0.0000
C 30 2.0073 6.2861 2.0072 6.2861 7.0000 0.0000
C 31 1.8002 5.6513 4.6914 3.6288 5.2126 3.6691
C 32 5.6513 1.8002 3.6288 4.6914 3.6691 5.2126
C 33 4.6914 3.6288 1.8002 5.6513 5.2126 3.6691
C 34 3.6288 4.6914 5.6513 1.8002 3.6691 5.2126
C 35 6.3515 1.0417 4.6447 4.4557 3.0489 6.1308
C 36 1.0417 6.3515 4.4557 4.6447 6.1309 3.0490
C 37 4.6447 4.4557 6.3515 1.0417 3.0490 6.1309
C 38 4.4557 4.6447 1.0417 6.3515 6.1308 3.0489
H 39 2.6893 4.2431 4.4240 2.3801 3.7768 4.0532
H 40 4.2432 2.6893 2.3801 4.4240 4.0532 3.7768
H 41 4.4240 2.3801 2.6893 4.2432 3.7768 4.0532
H 42 2.3801 4.4240 4.2431 2.6893 4.0532 3.7768
H 43 6.6864 0.6199 5.6893 3.5671 1.7865 6.8816
H 44 0.6199 6.6863 3.5670 5.6893 6.8816 1.7865
H 45 5.6893 3.5670 6.6863 0.6199 1.7865 6.8816
H 46 3.5671 5.6893 0.6199 6.6864 6.8816 1.7865
H 47 1.4938 6.4870 2.5682 6.1414 7.0274 0.6200
H 48 2.3687 6.8835 2.3686 6.8835 7.6200 0.6200
H 49 2.5683 6.1414 1.4937 6.4871 7.0274 0.6200
H 50 6.4871 1.4937 6.1414 2.5683 0.6200 7.0274
H 51 6.8835 2.3686 6.8835 2.3687 0.6200 7.6200
H 52 6.1414 2.5682 6.4870 1.4938 0.6200 7.0274
H 53 5.9051 2.3594 3.5115 5.3015 4.2751 5.2551
H 54 2.3594 5.9051 5.3015 3.5115 5.2551 4.2751
H 55 3.5115 5.3015 5.9051 2.3594 4.2751 5.2551
H 56 5.3015 3.5115 2.3594 5.9051 5.2551 4.2751
H 57 1.4559 6.9507 4.9658 5.0766 6.6539 3.4079
H 58 6.9507 1.4559 5.0766 4.9658 3.4078 6.6538
H 59 4.9658 5.0766 1.4559 6.9507 6.6538 3.4078
H 60 5.0766 4.9658 6.9507 1.4559 3.4079 6.6539
C 31 C 32 C 33 C 34 C 35 C 36
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C 31 0.0000
C 32 5.6804 0.0000
C 33 5.3321 1.9584 0.0000
C 34 1.9584 5.3321 5.6804 0.0000
C 35 6.1181 1.0416 3.0000 5.4329 0.0000
C 36 1.0416 6.1181 5.4329 3.0000 6.6907 0.0000
C 37 3.0000 5.4329 6.1181 1.0416 5.3321 4.0416
C 38 5.4329 3.0000 1.0416 6.1181 4.0416 5.3321
H 39 1.4559 4.4951 4.5619 1.2305 4.7967 2.3593
H 40 4.4952 1.4558 1.2304 4.5620 2.3593 4.7968
H 41 4.5620 1.2304 1.4558 4.4952 2.0777 4.9253
H 42 1.2305 4.5619 4.4951 1.4559 4.9253 2.0777
H 43 6.0510 2.3593 4.2335 4.9253 1.4558 6.8053
H 44 2.3593 6.0510 4.9253 4.2335 6.8052 1.4559
H 45 4.2335 4.9253 6.0510 2.3593 4.5619 5.2554
H 46 4.9253 4.2335 2.3593 6.0510 5.2553 4.5620
H 47 3.2467 5.5553 4.1415 4.9244 6.4247 2.5248
H 48 4.1198 5.7541 4.1197 5.7541 6.6945 3.3933
H 49 4.1416 4.9244 3.2466 5.5553 5.8877 3.6037
H 50 5.5553 3.2466 4.9244 4.1416 2.5247 6.4248
H 51 5.7541 4.1197 5.7541 4.1198 3.3933 6.6946
H 52 4.9244 4.1415 5.5553 3.2467 3.6036 5.8878
H 53 6.0944 0.6200 1.7313 5.8761 1.4558 6.4541
H 54 0.6200 6.0944 5.8761 1.7313 6.4541 1.4558
H 55 1.7313 5.8761 6.0944 0.6200 6.0219 2.7408
H 56 5.8761 1.7313 0.6200 6.0944 2.7408 6.0219
H 57 1.4558 6.7380 6.0219 3.3551 7.3066 0.6200
H 58 6.7380 1.4558 3.3551 6.0219 0.6200 7.3066
H 59 6.0219 3.3551 1.4558 6.7380 4.3865 5.8761
H 60 3.3551 6.0219 6.7380 1.4558 5.8761 4.3865
C 37 C 38 H 39 H 40 H 41 H 42
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C 37 0.0000
C 38 6.6907 0.0000
H 39 2.0777 4.9253 0.0000
H 40 4.9253 2.0777 3.5192 0.0000
H 41 4.7968 2.3593 3.5056 0.3092 0.0000
H 42 2.3593 4.7967 0.3092 3.5056 3.5192 0.0000
H 43 4.5620 5.2553 4.6140 3.3092 3.0000 4.8208
H 44 5.2554 4.5619 3.3092 4.6140 4.8208 3.0000
H 45 1.4559 6.8052 3.0000 4.8208 4.6140 3.3092
H 46 6.8053 1.4558 4.8208 3.0000 3.3092 4.6140
H 47 5.8878 3.6036 3.8261 4.1014 4.3573 3.5320
H 48 6.6946 3.3933 4.6200 4.3355 4.6200 4.3355
H 49 6.4248 2.5247 4.3573 3.5320 3.8261 4.1014
H 50 3.6037 5.8877 4.1014 3.8261 3.5320 4.3573
H 51 3.3933 6.6945 4.3355 4.6200 4.3355 4.6200
H 52 2.5248 6.4247 3.5320 4.3573 4.1014 3.8261
H 53 6.0219 2.7408 4.9809 1.6657 1.5369 5.0222
H 54 2.7408 6.0219 1.6658 4.9810 5.0223 1.5370
H 55 1.4558 6.4541 1.5370 5.0223 4.9810 1.6658
H 56 6.4541 1.4558 5.0222 1.5369 1.6657 4.9809
H 57 4.3865 5.8761 2.8788 5.4123 5.5440 2.6162
H 58 5.8761 4.3865 5.4122 2.8787 2.6162 5.5439
H 59 7.3066 0.6200 5.5439 2.6162 2.8787 5.4122
H 60 0.6200 7.3066 2.6162 5.5440 5.4123 2.8788
H 43 H 44 H 45 H 46 H 47 H 48
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H 43 0.0000
H 44 7.2177 0.0000
H 45 3.5056 6.3092 0.0000
H 46 6.3092 3.5056 7.2177 0.0000
H 47 7.0650 1.1843 6.7503 2.3978 0.0000
H 48 7.4828 2.0011 7.4828 2.0011 0.8768 0.0000
H 49 6.7503 2.3978 7.0650 1.1843 1.2400 0.8768
H 50 1.1843 7.0650 2.3978 6.7503 7.1090 7.6452
H 51 2.0011 7.4828 2.0011 7.4828 7.6452 8.2400
H 52 2.3978 6.7503 1.1843 7.0650 7.0000 7.6452
H 53 2.8787 6.2572 5.5439 4.0871 5.6542 5.7591
H 54 6.2573 2.8788 4.0872 5.5440 3.8329 4.7089
H 55 5.5440 4.0872 2.8788 6.2573 4.9021 5.7592
H 56 4.0871 5.5439 6.2572 2.8787 4.7572 4.7089
H 57 7.3933 1.6658 5.6756 5.0223 2.8333 3.6668
H 58 1.6657 7.3932 5.0222 5.6756 6.9734 7.2035
H 59 5.6756 5.0222 7.3932 1.6657 3.9959 3.6667
H 60 5.0223 5.6756 1.6658 7.3933 6.3787 7.2036
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 7.0000 0.0000
H 51 7.6452 0.8768 0.0000
H 52 7.1090 1.2400 0.8768 0.0000
H 53 4.9020 3.8328 4.7089 4.7572 0.0000
H 54 4.7573 5.6543 5.7592 4.9021 6.5410 0.0000
H 55 5.6543 4.7573 4.7089 3.8329 6.4035 1.3342
H 56 3.8328 4.9020 5.7591 5.6542 1.3342 6.4035
H 57 3.9960 6.9734 7.2036 6.3787 7.0714 1.6658
H 58 6.3787 2.8332 3.6667 3.9959 1.6658 7.0714
H 59 2.8332 6.3787 7.2035 6.9734 3.0000 6.6166
H 60 6.9734 3.9960 3.6668 2.8333 6.6166 3.0000
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 6.5410 0.0000
H 57 3.0000 6.6166 0.0000
H 58 6.6166 3.0000 7.9230 0.0000
H 59 7.0714 1.6658 6.4035 4.6658 0.0000
H 60 1.6658 7.0714 4.6658 6.4035 7.9230 0.0000
ATOMIC CHARGES
O 1 -0.5687659115
O 2 -0.5687659115
O 3 -0.5687659115
O 4 -0.5687659115
O 5 0.0503389186
O 6 0.0503389186
N 7 -0.1930440909
N 8 -0.1930440909
N 9 0.0871929044
N 10 0.0871929044
C 11 0.0104998274
C 12 0.0104998274
C 13 0.0547183939
C 14 0.0547183939
C 15 0.0547183939
C 16 0.0547183939
C 17 0.2157340407
C 18 0.2157340407
C 19 0.2157340407
C 20 0.2157340407
C 21 -0.0476991330
C 22 -0.0476991330
C 23 -0.0476991330
C 24 -0.0476991330
C 25 0.0103508034
C 26 0.0103508034
C 27 0.0103508034
C 28 0.0103508034
C 29 0.1415561174
C 30 0.1415561174
C 31 -0.0607709192
C 32 -0.0607709192
C 33 -0.0607709192
C 34 -0.0607709192
C 35 -0.0555061885
C 36 -0.0555061885
C 37 -0.0555061885
C 38 -0.0555061885
H 39 0.0625720117
H 40 0.0625720117
H 41 0.0625720117
H 42 0.0625720117
H 43 0.0683405326
H 44 0.0683405326
H 45 0.0683405326
H 46 0.0683405326
H 47 0.0993387224
H 48 0.0993387224
H 49 0.0993387224
H 50 0.0993387224
H 51 0.0993387224
H 52 0.0993387224
H 53 0.0617812522
H 54 0.0617812522
H 55 0.0617812522
H 56 0.0617812522
H 57 0.0619651956
H 58 0.0619651956
H 59 0.0619651956
H 60 0.0619651956
BOND ANGLES
20 7 18 Car Nar Car 120.001
7 18 26 Nar Car Car 119.113
29 7 18 C3 Nar Car 120.001
7 18 26 Nar Car Car 119.113
18 7 20 Car Nar Car 120.001
7 20 28 Nar Car Car 119.116
29 7 20 C3 Nar Car 119.998
7 20 28 Nar Car Car 119.116
18 7 29 Car Nar C3 120.001
7 29 50 Nar C3 HC 90.000
7 29 51 Nar C3 HC 179.974
7 29 52 Nar C3 HC 90.000
20 7 29 Car Nar C3 119.998
7 29 50 Nar C3 HC 90.000
7 29 51 Nar C3 HC 179.974
7 29 52 Nar C3 HC 90.000
19 8 17 Car Nar Car 120.001
8 17 25 Nar Car Car 119.116
30 8 17 C3 Nar Car 119.998
8 17 25 Nar Car Car 119.116
17 8 19 Car Nar Car 120.001
8 19 27 Nar Car Car 119.113
30 8 19 C3 Nar Car 120.001
8 19 27 Nar Car Car 119.113
17 8 30 Car Nar C3 119.998
8 30 47 Nar C3 HC 90.000
8 30 48 Nar C3 HC 179.974
8 30 49 Nar C3 HC 90.000
19 8 30 Car Nar C3 120.001
8 30 47 Nar C3 HC 90.000
8 30 48 Nar C3 HC 179.974
8 30 49 Nar C3 HC 90.000
14 11 12 Car Car Car 120.001
11 12 13 Car Car Car 119.998
11 12 15 Car Car Car 120.001
16 11 12 Car Car Car 119.998
11 12 13 Car Car Car 119.998
11 12 15 Car Car Car 120.001
12 11 14 Car Car Car 120.001
11 14 18 Car Car Car 120.001
11 14 21 Car Car Car 119.113
16 11 14 Car Car Car 120.001
11 14 18 Car Car Car 120.001
11 14 21 Car Car Car 119.113
12 11 16 Car Car Car 119.998
11 16 20 Car Car Car 119.998
11 16 23 Car Car Car 119.116
14 11 16 Car Car Car 120.001
11 16 20 Car Car Car 119.998
11 16 23 Car Car Car 119.116
15 12 13 Car Car Car 120.001
12 13 17 Car Car Car 119.998
12 13 22 Car Car Car 119.120
13 12 15 Car Car Car 120.001
12 15 19 Car Car Car 120.001
12 15 24 Car Car Car 119.118
22 13 17 Car Car Car 120.882
13 17 25 Car Car Car 120.886
17 13 22 Car Car Car 120.882
13 22 31 Car Car Car 119.563
13 22 39 Car Car HC 120.216
21 14 18 Car Car Car 120.886
14 18 26 Car Car Car 120.886
18 14 21 Car Car Car 120.886
14 21 32 Car Car Car 119.554
14 21 40 Car Car HC 120.230
24 15 19 Car Car Car 120.882
15 19 27 Car Car Car 120.886
19 15 24 Car Car Car 120.882
15 24 33 Car Car Car 119.563
15 24 41 Car Car HC 120.226
23 16 20 Car Car Car 120.886
16 20 28 Car Car Car 120.886
20 16 23 Car Car Car 120.886
16 23 34 Car Car Car 119.554
16 23 42 Car Car HC 120.221
40 21 32 HC Car Car 120.216
21 32 35 Car Car Car 119.560
21 32 53 Car Car HC 120.215
32 21 40 Car Car HC 120.216
39 22 31 HC Car Car 120.221
22 31 36 Car Car Car 119.555
22 31 54 Car Car HC 120.220
31 22 39 Car Car HC 120.221
42 23 34 HC Car Car 120.225
23 34 37 Car Car Car 119.560
23 34 55 Car Car HC 120.215
34 23 42 Car Car HC 120.225
41 24 33 HC Car Car 120.211
24 33 38 Car Car Car 119.555
24 33 56 Car Car HC 120.220
33 24 41 Car Car HC 120.211
44 25 36 HC Car Car 120.225
25 36 57 Car Car HC 120.215
36 25 44 Car Car HC 120.225
43 26 35 HC Car Car 120.216
26 35 58 Car Car HC 120.215
35 26 43 Car Car HC 120.216
46 27 38 HC Car Car 120.216
27 38 59 Car Car HC 120.215
38 27 46 Car Car HC 120.216
45 28 37 HC Car Car 120.225
28 37 60 Car Car HC 120.215
37 28 45 Car Car HC 120.225
51 29 50 HC C3 HC 90.000
52 29 50 HC C3 HC 179.974
50 29 51 HC C3 HC 90.000
52 29 51 HC C3 HC 90.000
50 29 52 HC C3 HC 179.974
51 29 52 HC C3 HC 90.000
48 30 47 HC C3 HC 90.000
49 30 47 HC C3 HC 179.974
47 30 48 HC C3 HC 90.000
49 30 48 HC C3 HC 90.000
47 30 49 HC C3 HC 179.974
48 30 49 HC C3 HC 90.000
54 31 36 HC Car Car 120.225
31 36 57 Car Car HC 120.225
36 31 54 Car Car HC 120.225
53 32 35 HC Car Car 120.225
32 35 58 Car Car HC 120.225
35 32 53 Car Car HC 120.225
56 33 38 HC Car Car 120.225
33 38 59 Car Car HC 120.225
38 33 56 Car Car HC 120.225
55 34 37 HC Car Car 120.225
34 37 60 Car Car HC 120.225
37 34 55 Car Car HC 120.225
TORSION ANGLES
20 7 18 14 0.026
20 7 18 26 179.974
29 7 18 14 179.974
29 7 18 26 0.026
18 7 20 16 0.026
18 7 20 28 179.974
29 7 20 16 179.974
29 7 20 28 0.026
18 7 29 50 0.026
18 7 29 51 180.000
18 7 29 52 179.974
20 7 29 50 179.974
20 7 29 51 180.000
20 7 29 52 0.026
19 8 17 13 0.026
19 8 17 25 179.974
30 8 17 13 179.974
30 8 17 25 0.026
17 8 19 15 0.026
17 8 19 27 179.974
30 8 19 15 179.974
30 8 19 27 0.026
17 8 30 47 0.026
17 8 30 48 180.000
17 8 30 49 179.974
19 8 30 47 179.974
19 8 30 48 180.000
19 8 30 49 0.026
14 11 12 13 179.974
14 11 12 15 0.026
16 11 12 13 0.026
16 11 12 15 179.974
12 11 14 18 179.974
12 11 14 21 0.026
16 11 14 18 0.026
16 11 14 21 179.974
12 11 16 20 179.974
12 11 16 23 0.026
14 11 16 20 0.026
14 11 16 23 179.974
11 12 13 17 179.974
11 12 13 22 0.026
15 12 13 17 0.026
15 12 13 22 179.974
11 12 15 19 179.974
11 12 15 24 0.026
13 12 15 19 0.026
13 12 15 24 179.974
12 13 17 8 0.026
12 13 17 25 179.974
22 13 17 8 179.974
22 13 17 25 0.026
12 13 22 31 179.974
12 13 22 39 0.026
17 13 22 31 0.026
17 13 22 39 179.974
11 14 18 7 0.026
11 14 18 26 179.974
21 14 18 7 179.974
21 14 18 26 0.026
11 14 21 32 179.974
11 14 21 40 0.026
18 14 21 32 0.026
18 14 21 40 179.974
12 15 19 8 0.026
12 15 19 27 179.974
24 15 19 8 179.974
24 15 19 27 0.026
12 15 24 33 179.974
12 15 24 41 0.026
19 15 24 33 0.026
19 15 24 41 179.974
11 16 20 7 0.026
11 16 20 28 179.974
23 16 20 7 179.974
23 16 20 28 0.026
11 16 23 34 179.974
11 16 23 42 0.026
20 16 23 34 0.026
20 16 23 42 179.974
8 17 25 36 179.974
8 17 25 44 0.026
13 17 25 36 0.026
13 17 25 44 179.974
7 18 26 35 179.974
7 18 26 43 0.026
14 18 26 35 0.026
14 18 26 43 179.974
8 19 27 38 179.974
8 19 27 46 0.026
15 19 27 38 0.026
15 19 27 46 179.974
7 20 28 37 179.974
7 20 28 45 0.026
16 20 28 37 0.026
16 20 28 45 179.974
14 21 32 35 0.026
14 21 32 53 179.974
40 21 32 35 179.974
40 21 32 53 0.026
13 22 31 36 0.026
13 22 31 54 179.974
39 22 31 36 179.974
39 22 31 54 0.026
16 23 34 37 0.026
16 23 34 55 179.974
42 23 34 37 179.974
42 23 34 55 0.026
15 24 33 38 0.026
15 24 33 56 179.974
41 24 33 38 179.974
41 24 33 56 0.026
17 25 36 31 0.026
17 25 36 57 179.974
44 25 36 31 179.974
44 25 36 57 0.026
18 26 35 32 0.026
18 26 35 58 179.974
43 26 35 32 179.974
43 26 35 58 0.026
19 27 38 33 0.026
19 27 38 59 179.974
46 27 38 33 179.974
46 27 38 59 0.026
20 28 37 34 0.026
20 28 37 60 179.974
45 28 37 34 179.974
45 28 37 60 0.026
22 31 36 25 0.026
22 31 36 57 179.974
54 31 36 25 179.974
54 31 36 57 0.026
21 32 35 26 0.026
21 32 35 58 179.974
53 32 35 26 179.974
53 32 35 58 0.026
24 33 38 27 0.026
24 33 38 59 179.974
56 33 38 27 179.974
56 33 38 59 0.026
23 34 37 28 0.026
23 34 37 60 179.974
55 34 37 28 179.974
55 34 37 60 0.026
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