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Basic Blue 7 |
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ID: API-45648 CAS:2390-60-5 Supplier:APIchem SMILES:[Cl-].N(c1ccc(C(=C2\c3c(/C(=[NH+]/CC)C=C2)cccc3)/c2ccc(N(CC)CC)cc2)cc1)(CC)CC ChemMol.com FORMULA: C33H40ClN3
MASS: 514.1438
EXACT MASS: 513.2910760
INTERATOMIC DISTANCES
Cl 1 N 2 N 3 N 4 C 5 C 6
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Cl 1 0.0000
N 2 5.8745 0.0000
N 3 5.5702 6.9282 0.0000
N 4 10.5533 6.9282 6.9282 0.0000
C 5 6.5551 4.0000 4.0000 4.0000 0.0000
C 6 7.5545 4.5826 4.5826 3.0000 1.0000 0.0000
C 7 8.1275 4.3589 5.5677 2.6457 1.7320 1.0000
C 8 6.0814 4.5826 3.0000 4.5826 1.0000 1.7320
C 9 6.1526 3.0000 4.5826 4.5826 1.0000 1.7320
C 10 9.1190 5.1962 6.2450 1.7320 2.6457 1.7320
C 11 9.5536 6.0828 6.0828 1.0000 3.0000 2.0000
C 12 8.0737 5.5677 4.3589 2.6457 1.7320 1.0000
C 13 5.5689 6.0828 1.0000 6.0828 3.0000 3.6056
C 14 5.7987 1.0000 6.0828 6.0828 3.0000 3.6056
C 15 9.0712 6.2450 5.1962 1.7320 2.6457 1.7320
C 16 5.1724 2.6458 4.3589 5.5678 1.7320 2.6457
C 17 5.0876 4.3589 2.6458 5.5678 1.7320 2.6457
C 18 6.8440 2.6458 5.5677 4.3589 1.7320 2.0000
C 19 6.7156 5.5678 2.6457 4.3589 1.7321 2.0000
C 20 7.7801 3.4201 6.0070 3.5081 2.0073 1.7603
C 21 4.9637 1.7321 5.1961 6.2450 2.6457 3.4641
C 22 4.7852 5.1962 1.7320 6.2450 2.6458 3.4641
C 23 6.6877 1.7320 6.2450 5.1962 2.6458 3.0000
C 24 6.4895 6.2450 1.7320 5.1962 2.6458 3.0000
C 25 9.7937 5.3152 7.2552 2.0074 3.5080 2.6902
C 26 5.1390 1.0000 7.0000 7.8102 4.5826 5.2915
C 27 6.8187 1.0000 7.8102 7.0000 4.5826 5.0000
C 28 4.7882 7.0000 1.0000 7.8102 4.5826 5.2915
C 29 6.4917 7.8102 1.0000 7.0000 4.5826 5.0000
C 30 8.5430 3.5696 7.0486 3.6691 3.0489 2.7087
C 31 9.5287 4.5907 7.6168 3.0489 3.6691 3.0693
C 32 11.0674 7.8102 7.0000 1.0000 4.5826 3.6055
C 33 6.7199 8.6603 1.7321 7.9373 5.5678 6.0000
C 34 5.0932 7.9372 1.7320 8.6602 5.5677 6.2450
C 35 7.0978 1.7320 8.6602 7.9372 5.5677 6.0000
C 36 5.5040 1.7320 7.9372 8.6602 5.5677 6.2450
C 37 12.0660 8.6602 7.9373 1.7320 5.5678 4.5826
H 38 7.8255 5.8193 3.7979 3.1408 1.8397 1.4158
H 39 9.4309 6.8429 5.2330 1.8397 3.1408 2.2901
H 40 4.7757 3.1408 3.7980 5.8193 1.8397 2.8292
H 41 4.7409 3.7980 3.1408 5.8193 1.8397 2.8292
H 42 7.4395 3.1408 5.8193 3.7979 1.8396 1.7732
H 43 7.3216 5.8194 3.1407 3.7980 1.8397 1.7733
H 44 7.1810 2.9034 5.7199 4.0532 1.7865 1.8710
H 45 4.4024 1.8397 5.2330 6.8428 3.1407 4.0130
H 46 4.2000 5.2331 1.8396 6.8428 3.1408 4.0131
H 47 7.2056 1.8397 6.8428 5.2330 3.1408 3.3533
H 48 6.9835 6.8428 1.8397 5.2330 3.1408 3.3533
H 49 10.3998 5.9079 7.6935 1.7865 4.0532 3.1811
H 50 4.7979 1.0813 6.3803 7.4597 4.0631 4.8263
H 51 4.5913 1.5967 6.9000 8.2505 4.8384 5.6192
H 52 7.4382 1.5967 8.2505 6.9001 4.8384 5.1440
H 53 6.9300 1.0812 7.4597 6.3804 4.0630 4.4225
H 54 4.2204 6.9001 1.5967 8.2506 4.8385 5.6193
H 55 4.4891 6.3803 1.0813 7.4597 4.0631 4.8263
H 56 6.6387 7.4597 1.0812 6.3804 4.0630 4.4225
H 57 7.1116 8.2506 1.5968 6.9002 4.8385 5.1441
H 58 10.8889 6.9559 7.4716 0.6200 4.3433 3.3533
H 59 8.4547 3.1779 7.3800 4.2751 3.4079 3.2062
H 60 9.9984 4.8400 8.2335 3.4079 4.2751 3.6893
H 61 11.2250 8.2505 6.9000 1.5967 4.8384 3.8981
H 62 10.5003 7.4597 6.3803 1.0813 4.0630 3.1102
H 63 7.3139 8.9864 2.1115 7.7565 5.6973 6.0320
H 64 6.9304 9.2024 2.2901 8.5255 6.1810 6.6200
H 65 6.1310 8.3675 1.5201 8.1613 5.5056 6.0320
H 66 5.6683 8.1612 1.5200 8.3675 5.5055 6.1022
H 67 5.3679 8.5255 2.2901 9.2024 6.1810 6.8429
H 68 4.5300 7.7565 2.1115 8.9864 5.6972 6.4446
H 69 6.5192 1.5200 8.3674 8.1613 5.5055 6.0319
H 70 7.3344 2.2901 9.2024 8.5255 6.1810 6.6200
H 71 7.6829 2.1114 8.9863 7.7565 5.6972 6.0319
H 72 4.9560 2.1115 7.7565 8.9864 5.6972 6.4446
H 73 5.8058 2.2901 8.5255 9.2024 6.1810 6.8429
H 74 6.0658 1.5200 8.1612 8.3675 5.5055 6.1022
H 75 12.0503 8.3675 8.1613 1.5200 5.5055 4.5067
H 76 12.6852 9.2024 8.5255 2.2901 6.1810 5.1927
H 77 12.1134 8.9863 7.7565 2.1114 5.6972 4.7390
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6457 0.0000
C 9 2.0000 1.7320 0.0000
C 10 1.0000 3.4641 3.0000 0.0000
C 11 1.7320 3.6055 3.6055 1.0000 0.0000
C 12 1.7320 2.0000 2.6457 2.0000 1.7320 0.0000
C 13 4.5826 2.0000 3.6055 5.2915 5.1962 3.4641
C 14 3.4641 3.6055 2.0000 4.3589 5.1962 4.5826
C 15 2.0000 3.0000 3.4641 1.7320 1.0000 1.0000
C 16 3.0000 2.0000 1.0000 4.0000 4.5826 3.4641
C 17 3.4641 1.0000 2.0000 4.3589 4.5826 3.0000
C 18 1.7320 2.6457 1.0000 2.6457 3.4641 2.9999
C 19 3.0000 1.0001 2.6458 3.6056 3.4641 1.7321
C 20 1.0417 3.0072 1.7165 1.7761 2.6903 2.6799
C 21 3.6055 2.9999 1.7320 4.5826 5.2915 4.3589
C 22 4.3589 1.7321 3.0000 5.1962 5.2915 3.6056
C 23 2.6458 3.4641 1.7321 3.4641 4.3589 4.0000
C 24 4.0000 1.7321 3.4641 4.5826 4.3589 2.6458
C 25 1.7760 4.4033 3.6459 1.0416 1.7603 3.0415
C 26 5.1962 5.0000 3.6056 6.0828 6.9282 6.2450
C 27 4.5826 5.2915 3.6055 5.2915 6.2450 6.0000
C 28 6.2450 3.6056 5.0000 7.0000 6.9282 5.1962
C 29 6.0000 3.6055 5.2915 6.5574 6.2450 4.5826
C 30 1.8001 4.0487 2.6753 2.0693 3.0693 3.5321
C 31 2.0693 4.6476 3.5164 1.8001 2.7087 3.6766
C 32 3.4641 5.0000 5.2915 2.6457 1.7320 3.0000
C 33 7.0000 4.5826 6.2450 7.5499 7.2111 5.5678
C 34 7.2111 4.5826 6.0000 7.9372 7.8102 6.0828
C 35 5.5677 6.2449 4.5826 6.2450 7.2111 6.9999
C 36 6.0828 6.0000 4.5826 6.9282 7.8102 7.2111
C 37 4.3589 6.0000 6.2450 3.4641 2.6457 4.0000
H 38 2.2901 1.7733 2.8292 2.6200 2.2901 0.6201
H 39 2.6200 3.3533 4.0130 2.2901 1.4158 1.4158
H 40 3.3533 1.7732 1.4158 4.3433 4.8212 3.5191
H 41 3.5191 1.4158 1.7732 4.4726 4.8212 3.3533
H 42 1.2346 2.8291 1.4158 2.0699 2.9435 2.7430
H 43 2.7431 1.4158 2.8292 3.2069 2.9436 1.2347
H 44 1.4559 2.7519 1.2252 2.3300 3.1811 2.8620
H 45 4.2100 3.3532 2.2901 5.1927 5.8808 4.8707
H 46 4.8708 2.2901 3.3533 5.7415 5.8809 4.2101
H 47 2.8292 4.0130 2.2901 3.5192 4.4726 4.3433
H 48 4.3433 2.2901 4.0130 4.8212 4.4726 2.8292
H 49 2.3300 4.9111 4.2482 1.4559 1.8710 3.3912
H 50 4.8211 4.4225 3.1103 5.7470 6.5470 5.7557
H 51 5.6148 5.1440 3.8981 6.5338 7.3421 6.5415
H 52 4.6147 5.6192 3.8981 5.2293 6.2098 6.1381
H 53 3.9717 4.8263 3.1102 4.6716 5.6266 5.4215
H 54 6.5415 3.8982 5.1440 7.3455 7.3421 5.6148
H 55 5.7557 3.1103 4.4225 6.5508 6.5470 4.8211
H 56 5.4215 3.1102 4.8263 5.9534 5.6266 3.9717
H 57 6.1381 3.8982 5.6193 6.6126 6.2098 4.6148
H 58 2.8292 5.0104 4.8212 1.8397 1.4158 3.1407
H 59 2.3594 4.3962 2.8697 2.6893 3.6893 4.0814
H 60 2.6893 5.2588 4.0699 2.3594 3.2062 4.2806
H 61 3.8917 5.1440 5.6192 3.1512 2.1828 3.1670
H 62 3.1022 4.4225 4.8263 2.4059 1.4156 2.4267
H 63 7.0274 4.7391 6.4446 7.5041 7.0878 5.5056
H 64 7.6200 5.1928 6.8428 8.1660 7.8144 6.1810
H 65 7.0275 4.5068 6.1022 7.6459 7.3847 5.6973
H 66 7.0878 4.5067 6.0319 7.7565 7.5557 5.8449
H 67 7.8144 5.1928 6.6200 8.5255 8.3705 6.6487
H 68 7.3846 4.7391 6.0319 8.1613 8.1044 6.3723
H 69 5.6972 6.1021 4.5067 6.4446 7.3846 7.0274
H 70 6.1810 6.8428 5.1928 6.8429 7.8144 7.6200
H 71 5.5055 6.4445 4.7390 6.1022 7.0878 7.0273
H 72 6.3723 6.0319 4.7391 7.2581 8.1044 7.3846
H 73 6.6487 6.6200 5.1928 7.4716 8.3705 7.8144
H 74 5.8449 6.0319 4.5067 6.6400 7.5557 7.0878
H 75 4.1517 6.0319 6.1022 3.1995 2.5121 4.0478
H 76 4.9340 6.6200 6.8428 4.0130 3.2380 4.6200
H 77 4.6402 6.0319 6.4445 3.8121 2.9083 4.0478
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 5.1962 0.0000
C 15 4.3589 5.2915 0.0000
C 16 3.4641 1.7321 4.3589 0.0000
C 17 1.7321 3.4641 4.0000 1.7320 0.0000
C 18 4.5826 1.7321 3.6055 1.7320 2.9999 0.0000
C 19 1.7320 4.5826 2.6458 3.0000 1.7321 3.4641
C 20 5.0071 2.6039 3.0416 2.6224 3.6019 0.9657
C 21 4.3589 1.0001 5.1961 1.0000 2.6457 2.0000
C 22 1.0000 4.3590 4.5826 2.6458 1.0001 4.0000
C 23 5.2915 1.0000 4.5826 2.0000 3.6055 1.0001
C 24 1.0000 5.2915 3.4641 3.6055 2.0000 4.3589
C 25 6.2893 4.6114 2.6799 4.6219 5.2401 3.0347
C 26 6.2450 1.7320 7.0000 3.0000 4.5826 3.4641
C 27 6.9282 1.7320 6.5574 3.4641 5.1961 3.0000
C 28 1.7320 6.2450 6.0828 4.5826 3.0000 6.0000
C 29 1.7320 6.9282 5.2915 5.1961 3.4641 6.2449
C 30 6.0487 2.9800 3.6766 3.4808 4.6207 1.7494
C 31 6.6240 4.0214 3.5321 4.4053 5.3518 2.6883
C 32 6.2450 6.9282 2.0000 6.2450 6.0000 5.1961
C 33 2.6458 7.8103 6.2450 6.0828 4.3590 7.2111
C 34 2.6457 7.2111 6.9282 5.5677 4.0000 6.9999
C 35 7.8102 2.6457 7.5498 4.3589 6.0827 4.0000
C 36 7.2111 2.6457 7.9372 4.0000 5.5677 4.3589
C 37 7.2111 7.8102 3.0000 7.2111 7.0000 6.0827
H 38 2.9435 4.8213 1.4158 3.5192 2.7431 3.3533
H 39 4.4726 5.8809 0.6201 4.8708 4.3433 4.2100
H 40 2.9436 2.2901 4.4726 0.6200 1.2347 2.2900
H 41 2.2901 2.9436 4.3433 1.2347 0.6200 2.7430
H 42 4.8212 2.2901 3.2069 2.2901 3.3532 0.6200
H 43 2.2901 4.8213 2.0699 3.3533 2.2901 3.5191
H 44 4.7261 2.0298 3.3912 2.0474 3.2037 0.3460
H 45 4.4726 1.4158 5.7414 1.4158 2.8291 2.6200
H 46 1.4158 4.4727 5.1927 2.8292 1.4158 4.3433
H 47 5.8809 1.4158 4.8212 2.6200 4.2100 1.4158
H 48 1.4158 5.8809 3.5192 4.2100 2.6200 4.8707
H 49 6.7454 5.2235 2.8620 5.2303 5.7817 3.6547
H 50 5.6266 1.4156 6.5508 2.4267 3.9716 3.1022
H 51 6.2097 2.1828 7.3455 3.1671 4.6147 3.8917
H 52 7.3421 2.1828 6.6126 3.8917 5.6147 3.1671
H 53 6.5469 1.4155 5.9534 3.1022 4.8210 2.4267
H 54 2.1829 6.2098 6.5339 4.6148 3.1671 6.1381
H 55 1.4156 5.6266 5.7470 3.9716 2.4267 5.4215
H 56 1.4155 6.5469 4.6716 4.8210 3.1022 5.7556
H 57 2.1829 7.3422 5.2294 5.6148 3.8918 6.5415
H 58 6.6018 6.1648 2.2900 5.8193 5.9770 4.4726
H 59 6.3837 2.7346 4.2806 3.5453 4.8642 1.8768
H 60 7.2397 4.3748 4.0814 4.9224 5.9431 3.1915
H 61 6.2097 7.3421 2.1943 6.5414 6.1380 5.6147
H 62 5.6266 6.5470 1.4332 5.7557 5.4216 4.8211
H 63 2.9083 8.1044 6.1023 6.3723 4.6403 7.3846
H 64 3.2380 8.3705 6.8429 6.6486 4.9340 7.8143
H 65 2.5121 7.5558 6.4446 5.8449 4.1518 7.0878
H 66 2.5121 7.3846 6.6400 5.6972 4.0478 7.0273
H 67 3.2380 7.8144 7.4716 6.1810 4.6201 7.6200
H 68 2.9083 7.0878 7.2581 5.5055 4.0478 7.0274
H 69 7.5557 2.5120 7.6458 4.1517 5.8448 4.0478
H 70 8.3705 3.2380 8.1660 4.9340 6.6486 4.6201
H 71 8.1043 2.9082 7.5040 4.6402 6.3722 4.0478
H 72 7.0878 2.9083 8.1613 4.0478 5.5055 4.6403
H 73 7.8144 3.2380 8.5255 4.6201 6.1810 4.9341
H 74 7.3846 2.5121 7.7565 4.0478 5.6972 4.1517
H 75 7.3846 7.5557 3.0634 7.0878 7.0274 5.8449
H 76 7.8144 8.3704 3.6200 7.8144 7.6200 6.6486
H 77 7.0878 8.1043 3.0634 7.3846 7.0274 6.3722
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 3.6231 0.0000
C 21 4.0000 2.9654 0.0000
C 22 2.0000 4.5812 3.4641 0.0000
C 23 4.3590 1.6881 1.7321 4.5826 0.0000
C 24 1.0000 4.5978 4.5826 1.7320 5.1962 0.0000
C 25 4.6264 2.0693 5.0347 6.1271 3.6326 5.6113
C 26 6.0000 4.3160 2.0000 5.2915 2.6457 6.5575
C 27 6.2450 3.5613 2.6458 6.0828 2.0000 7.0000
C 28 3.4641 6.5586 5.2915 2.0000 6.5575 2.6457
C 29 2.9999 6.5702 6.0827 2.6457 7.0000 2.0000
C 30 4.6402 1.0416 3.6024 5.6079 1.9804 5.6239
C 31 5.0693 1.8001 4.6163 6.3072 3.0216 6.0693
C 32 4.5826 4.4034 7.0000 6.5574 6.0828 5.2915
C 33 4.0000 7.5619 6.9282 3.4641 7.9373 3.0000
C 34 4.3589 7.5517 6.2449 2.9999 7.5498 3.4641
C 35 7.2111 4.5387 3.4641 6.9282 2.9999 7.9372
C 36 7.0000 5.1521 3.0000 6.2450 3.4641 7.5498
C 37 5.5678 5.2402 7.9372 7.5498 6.9282 6.2450
H 38 1.2347 3.1710 4.4726 3.2069 4.3434 2.0699
H 39 2.8292 3.6616 5.7415 4.8212 5.1928 3.5191
H 40 2.7431 3.1225 1.4157 2.0699 2.6200 3.2070
H 41 2.2901 3.4737 2.0698 1.4158 3.2070 2.6200
H 42 3.5191 0.3464 2.6200 4.3433 1.4158 4.4726
H 43 0.6200 3.5091 4.3433 2.6200 4.4727 1.4158
H 44 3.5020 0.6199 2.3455 4.2006 1.1955 4.4323
H 45 4.3433 3.5854 0.6200 3.5191 2.2901 4.8212
H 46 2.6200 5.0049 3.5191 0.6200 4.8213 2.2901
H 47 4.8708 1.7959 2.2901 5.1928 0.6200 5.7415
H 48 1.4157 5.0295 5.1927 2.2900 5.7415 0.6200
H 49 5.0498 2.6893 5.6546 6.6422 4.2397 6.0159
H 50 5.4216 4.0097 1.4332 4.6716 2.4060 5.9534
H 51 6.1381 4.7864 2.1943 5.2293 3.1512 6.6126
H 52 6.5415 3.5741 3.1512 6.5338 2.1943 7.3455
H 53 5.7557 2.9458 2.4060 5.7470 1.4332 6.5508
H 54 3.8917 6.7679 5.2293 2.1943 6.6127 3.1512
H 55 3.1022 6.0138 4.6715 1.4331 5.9534 2.4060
H 56 2.4267 6.0296 5.7469 2.4059 6.5508 1.4332
H 57 3.1671 6.7871 6.5338 3.1512 7.3456 2.1944
H 58 4.8708 3.5613 6.4222 6.7056 5.2330 5.7415
H 59 5.0701 1.4559 3.4915 5.8629 1.7730 6.0347
H 60 5.6893 2.3594 5.0515 6.9065 3.3871 6.6893
H 61 4.6147 4.8726 7.3454 6.6125 6.5338 5.2293
H 62 3.9716 4.0951 6.5507 5.9534 5.7470 4.6716
H 63 4.0478 7.6613 7.2581 3.8121 8.1613 3.0634
H 64 4.6200 8.1777 7.4715 4.0130 8.5255 3.6200
H 65 4.0478 7.5125 6.6400 3.1995 7.7566 3.0635
H 66 4.1517 7.5096 6.4445 3.0633 7.6458 3.1995
H 67 4.9340 8.1684 6.8428 3.6200 8.1661 4.0130
H 68 4.6403 7.6441 6.1021 3.0634 7.5041 3.8121
H 69 7.0878 4.6945 3.1995 6.6400 3.0634 7.7565
H 70 7.8144 5.1491 4.0131 7.4716 3.6200 8.5255
H 71 7.3846 4.4643 3.8121 7.2581 3.0633 8.1612
H 72 7.0275 5.4892 3.0635 6.1022 3.8121 7.5041
H 73 7.6201 5.6972 3.6201 6.8429 4.0130 8.1661
H 74 7.0274 4.8711 3.0634 6.4446 3.1995 7.6458
H 75 5.6972 4.9586 7.7564 7.6458 6.6399 6.4446
H 76 6.1810 5.7851 8.5255 8.1661 7.4716 6.8428
H 77 5.5055 5.5767 8.1612 7.5040 7.2581 6.1022
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 6.2706 0.0000
C 27 5.2123 1.7320 0.0000
C 28 7.9817 6.9282 7.9372 0.0000
C 29 7.5929 7.9372 8.6602 1.7320 0.0000
C 30 1.8000 4.5497 3.4125 7.5922 7.6040 0.0000
C 31 1.0416 5.5782 4.3516 8.2497 8.0692 1.0416
C 32 3.0072 8.6602 7.9372 7.9373 6.9282 4.6476
C 33 8.5870 8.7178 9.5394 2.0000 1.0001 8.5976
C 34 8.9325 7.8102 8.8881 1.0000 2.0000 8.5871
C 35 6.0954 2.0000 1.0000 8.7177 9.5393 4.3019
C 36 7.0219 1.0000 2.0000 7.8102 8.8881 5.2499
C 37 3.6020 9.5394 8.7178 8.8882 7.8102 5.3518
H 38 3.6616 6.4222 6.3328 4.6695 3.9754 4.0793
H 39 3.1710 7.5792 7.1725 6.1648 5.2100 4.2811
H 40 5.0515 3.3533 4.0130 3.9755 4.6695 4.0348
H 41 5.2758 3.9755 4.6695 3.3533 4.0130 4.4485
H 42 2.4148 4.0131 3.3533 6.3328 6.4221 1.2691
H 43 4.2456 6.3328 6.4222 4.0130 3.3532 4.4812
H 44 2.6892 3.7577 3.1699 6.1974 6.3567 1.4558
H 45 5.6547 1.7733 2.8292 5.2100 6.1647 4.2043
H 46 6.6460 5.2101 6.1648 1.7732 2.8291 6.0122
H 47 3.5055 2.8292 1.7732 7.1725 7.5792 1.7338
H 48 5.8617 7.1725 7.5792 2.8292 1.7732 6.0364
H 49 0.6200 6.8711 5.7630 8.4558 7.9732 2.3593
H 50 6.0270 0.6200 2.0296 6.3185 7.3173 4.3756
H 51 6.7833 0.6200 2.3451 6.7413 7.8629 5.0956
H 52 5.0293 2.3450 0.6199 8.4274 9.0711 3.2444
H 53 4.6040 2.0295 0.6199 7.6548 8.2753 2.8059
H 54 8.3011 6.7414 7.8630 0.6200 2.3451 7.7875
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------------------------------------------------------------------
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ATOMIC CHARGES
Cl 1 0.0000000000
N 2 -0.3304104172
N 3 -0.3304104172
N 4 -0.2411283266
C 5 -0.0030095319
C 6 -0.0086364033
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BOND ANGLES
26 2 14 C3 Npl Car 120.001
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27 2 14 C3 Npl Car 119.999
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14 2 26 Car Npl C3 120.001
2 26 36 Npl C3 C3 120.001
2 26 50 Npl C3 HC 80.006
2 26 51 Npl C3 HC 159.996
27 2 26 C3 Npl C3 120.001
2 26 36 Npl C3 C3 120.001
2 26 50 Npl C3 HC 80.006
2 26 51 Npl C3 HC 159.996
14 2 27 Car Npl C3 119.999
2 27 35 Npl C3 C3 119.999
2 27 52 Npl C3 HC 160.002
2 27 53 Npl C3 HC 80.000
26 2 27 C3 Npl C3 120.001
2 27 35 Npl C3 C3 119.999
2 27 52 Npl C3 HC 160.002
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28 3 13 C3 Npl Car 120.001
3 13 22 Npl Car Car 119.999
3 13 24 Npl Car Car 120.001
29 3 13 C3 Npl Car 119.999
3 13 22 Npl Car Car 119.999
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13 3 28 Car Npl C3 120.001
3 28 34 Npl C3 C3 120.001
3 28 54 Npl C3 HC 160.004
3 28 55 Npl C3 HC 80.006
29 3 28 C3 Npl C3 120.001
3 28 34 Npl C3 C3 120.001
3 28 54 Npl C3 HC 160.004
3 28 55 Npl C3 HC 80.006
13 3 29 Car Npl C3 119.999
3 29 33 Npl C3 C3 120.001
3 29 56 Npl C3 HC 80.000
3 29 57 Npl C3 HC 160.009
28 3 29 C3 Npl C3 120.001
3 29 33 Npl C3 C3 120.001
3 29 56 Npl C3 HC 80.000
3 29 57 Npl C3 HC 160.009
32 4 11 C3 N2 C2 120.001
4 11 15 N2 C2 C2 120.001
58 4 11 HC N2 C2 120.002
4 11 15 N2 C2 C2 120.001
11 4 32 C2 N2 C3 120.001
4 32 37 N2 C3 C3 120.001
4 32 61 N2 C3 HC 159.993
4 32 62 N2 C3 HC 80.004
58 4 32 HC N2 C3 119.998
4 32 37 N2 C3 C3 120.001
4 32 61 N2 C3 HC 159.993
4 32 62 N2 C3 HC 80.004
11 4 58 C2 N2 HC 120.002
32 4 58 C3 N2 HC 119.998
8 5 6 Car C2 C2 120.001
5 6 7 C2 C2 Car 120.001
5 6 12 C2 C2 C2 120.001
9 5 6 Car C2 C2 120.001
5 6 7 C2 C2 Car 120.001
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6 5 8 C2 C2 Car 120.001
5 8 17 C2 Car Car 120.001
5 8 19 C2 Car Car 120.001
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5 8 17 C2 Car Car 120.001
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6 5 9 C2 C2 Car 120.001
5 9 16 C2 Car Car 120.001
5 9 18 C2 Car Car 119.999
8 5 9 Car C2 Car 119.999
5 9 16 C2 Car Car 120.001
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12 6 7 C2 C2 Car 119.999
6 7 10 C2 Car Car 120.001
6 7 20 C2 Car Car 119.116
7 6 12 Car C2 C2 119.999
6 12 15 C2 C2 C2 120.001
6 12 38 C2 C2 HC 120.002
20 7 10 Car Car Car 120.884
7 10 11 Car Car C2 120.001
7 10 25 Car Car Car 120.879
10 7 20 Car Car Car 120.884
7 20 30 Car Car Car 119.554
7 20 44 Car Car HC 120.218
19 8 17 Car Car Car 119.998
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17 8 19 Car Car Car 119.998
8 19 24 Car Car Car 120.001
8 19 43 Car Car HC 119.998
18 9 16 Car Car Car 120.001
9 16 21 Car Car Car 120.001
9 16 40 Car Car HC 120.002
16 9 18 Car Car Car 120.001
9 18 23 Car Car Car 120.001
9 18 42 Car Car HC 120.001
25 10 11 Car Car C2 119.120
10 11 15 Car C2 C2 119.999
11 10 25 C2 Car Car 119.120
10 25 31 Car Car Car 119.563
10 25 49 Car Car HC 120.214
38 12 15 HC C2 C2 119.997
12 15 39 C2 C2 HC 119.997
15 12 38 C2 C2 HC 119.997
24 13 22 Car Car Car 120.001
13 22 46 Car Car HC 120.001
22 13 24 Car Car Car 120.001
13 24 48 Car Car HC 120.002
23 14 21 Car Car Car 119.998
14 21 45 Car Car HC 119.998
21 14 23 Car Car Car 119.998
14 23 47 Car Car HC 120.002
40 16 21 HC Car Car 119.998
16 21 45 Car Car HC 120.001
21 16 40 Car Car HC 119.998
41 17 22 HC Car Car 120.000
17 22 46 Car Car HC 119.998
22 17 41 Car Car HC 120.000
42 18 23 HC Car Car 119.998
18 23 47 Car Car HC 120.000
23 18 42 Car Car HC 119.998
43 19 24 HC Car Car 120.001
19 24 48 Car Car HC 119.998
24 19 43 Car Car HC 120.001
44 20 30 HC Car Car 120.228
20 30 31 Car Car Car 119.563
20 30 59 Car Car HC 120.217
30 20 44 Car Car HC 120.228
49 25 31 HC Car Car 120.223
25 31 60 Car Car HC 120.222
31 25 49 Car Car HC 120.223
50 26 36 HC C3 C3 159.993
26 36 72 C3 C3 HC 90.004
26 36 73 C3 C3 HC 179.974
26 36 74 C3 C3 HC 90.001
51 26 36 HC C3 C3 80.004
26 36 72 C3 C3 HC 90.004
26 36 73 C3 C3 HC 179.974
26 36 74 C3 C3 HC 90.001
36 26 50 C3 C3 HC 159.993
51 26 50 HC C3 HC 79.990
36 26 51 C3 C3 HC 80.004
50 26 51 HC C3 HC 79.990
52 27 35 HC C3 C3 80.000
27 35 69 C3 C3 HC 90.004
27 35 70 C3 C3 HC 179.974
27 35 71 C3 C3 HC 90.001
53 27 35 HC C3 C3 160.002
27 35 69 C3 C3 HC 90.004
27 35 70 C3 C3 HC 179.974
27 35 71 C3 C3 HC 90.001
35 27 52 C3 C3 HC 80.000
53 27 52 HC C3 HC 80.002
35 27 53 C3 C3 HC 160.002
52 27 53 HC C3 HC 80.002
54 28 34 HC C3 C3 79.995
28 34 66 C3 C3 HC 90.001
28 34 67 C3 C3 HC 179.974
28 34 68 C3 C3 HC 90.004
55 28 34 HC C3 C3 159.993
28 34 66 C3 C3 HC 90.001
28 34 67 C3 C3 HC 179.974
28 34 68 C3 C3 HC 90.004
34 28 54 C3 C3 HC 79.995
55 28 54 HC C3 HC 79.998
34 28 55 C3 C3 HC 159.993
54 28 55 HC C3 HC 79.998
56 29 33 HC C3 C3 159.999
29 33 63 C3 C3 HC 90.004
29 33 64 C3 C3 HC 179.974
29 33 65 C3 C3 HC 90.001
57 29 33 HC C3 C3 79.990
29 33 63 C3 C3 HC 90.004
29 33 64 C3 C3 HC 179.974
29 33 65 C3 C3 HC 90.001
33 29 56 C3 C3 HC 159.999
57 29 56 HC C3 HC 80.009
33 29 57 C3 C3 HC 79.990
56 29 57 HC C3 HC 80.009
59 30 31 HC Car Car 120.221
30 31 60 Car Car HC 120.221
31 30 59 Car Car HC 120.221
61 32 37 HC C3 C3 80.006
32 37 75 C3 C3 HC 90.000
32 37 76 C3 C3 HC 179.974
32 37 77 C3 C3 HC 90.000
62 32 37 HC C3 C3 159.996
32 37 75 C3 C3 HC 90.000
32 37 76 C3 C3 HC 179.974
32 37 77 C3 C3 HC 90.000
37 32 61 C3 C3 HC 80.006
62 32 61 HC C3 HC 79.990
37 32 62 C3 C3 HC 159.996
61 32 62 HC C3 HC 79.990
64 33 63 HC C3 HC 90.000
65 33 63 HC C3 HC 179.974
63 33 64 HC C3 HC 90.000
65 33 64 HC C3 HC 89.995
63 33 65 HC C3 HC 179.974
64 33 65 HC C3 HC 89.995
67 34 66 HC C3 HC 89.995
68 34 66 HC C3 HC 179.974
66 34 67 HC C3 HC 89.995
68 34 67 HC C3 HC 90.000
66 34 68 HC C3 HC 179.974
67 34 68 HC C3 HC 90.000
70 35 69 HC C3 HC 90.000
71 35 69 HC C3 HC 179.974
69 35 70 HC C3 HC 90.000
71 35 70 HC C3 HC 89.995
69 35 71 HC C3 HC 179.974
70 35 71 HC C3 HC 89.995
73 36 72 HC C3 HC 90.000
74 36 72 HC C3 HC 179.974
72 36 73 HC C3 HC 90.000
74 36 73 HC C3 HC 89.995
72 36 74 HC C3 HC 179.974
73 36 74 HC C3 HC 89.995
76 37 75 HC C3 HC 90.000
77 37 75 HC C3 HC 179.974
75 37 76 HC C3 HC 90.000
77 37 76 HC C3 HC 90.000
75 37 77 HC C3 HC 179.974
76 37 77 HC C3 HC 90.000
TORSION ANGLES
26 2 14 21 0.026
26 2 14 23 179.974
27 2 14 21 179.974
27 2 14 23 0.026
14 2 26 36 179.974
14 2 26 50 0.026
14 2 26 51 0.026
27 2 26 36 0.026
27 2 26 50 179.974
27 2 26 51 179.974
14 2 27 35 179.974
14 2 27 52 0.026
14 2 27 53 0.026
26 2 27 35 0.026
26 2 27 52 179.974
26 2 27 53 179.974
28 3 13 22 0.026
28 3 13 24 179.974
29 3 13 22 179.974
29 3 13 24 0.026
13 3 28 34 179.974
13 3 28 54 0.026
13 3 28 55 0.026
29 3 28 34 0.026
29 3 28 54 179.974
29 3 28 55 179.974
13 3 29 33 179.974
13 3 29 56 0.026
13 3 29 57 0.026
28 3 29 33 0.026
28 3 29 56 179.974
28 3 29 57 179.974
32 4 11 10 179.974
32 4 11 15 0.026
58 4 11 10 0.026
58 4 11 15 179.974
11 4 32 37 179.974
11 4 32 61 0.026
11 4 32 62 0.026
58 4 32 37 0.026
58 4 32 61 179.974
58 4 32 62 179.974
8 5 6 7 179.974
8 5 6 12 0.026
9 5 6 7 0.026
9 5 6 12 179.974
6 5 8 17 179.974
6 5 8 19 0.026
9 5 8 17 0.026
9 5 8 19 179.974
6 5 9 16 179.974
6 5 9 18 0.026
8 5 9 16 0.026
8 5 9 18 179.974
5 6 7 10 179.974
5 6 7 20 0.026
12 6 7 10 0.026
12 6 7 20 179.974
5 6 12 15 179.974
5 6 12 38 0.026
7 6 12 15 0.026
7 6 12 38 179.974
6 7 10 11 0.026
6 7 10 25 179.974
20 7 10 11 179.974
20 7 10 25 0.026
6 7 20 30 179.974
6 7 20 44 0.026
10 7 20 30 0.026
10 7 20 44 179.974
5 8 17 22 179.974
5 8 17 41 0.026
19 8 17 22 0.026
19 8 17 41 179.974
5 8 19 24 179.974
5 8 19 43 0.026
17 8 19 24 0.026
17 8 19 43 179.974
5 9 16 21 179.974
5 9 16 40 0.026
18 9 16 21 0.026
18 9 16 40 179.974
5 9 18 23 179.974
5 9 18 42 0.026
16 9 18 23 0.026
16 9 18 42 179.974
7 10 11 4 179.974
7 10 11 15 0.026
25 10 11 4 0.026
25 10 11 15 179.974
7 10 25 31 0.026
7 10 25 49 179.974
11 10 25 31 179.974
11 10 25 49 0.026
4 11 15 12 179.974
4 11 15 39 0.026
10 11 15 12 0.026
10 11 15 39 179.974
6 12 15 11 0.026
6 12 15 39 179.974
38 12 15 11 179.974
38 12 15 39 0.026
3 13 22 17 179.974
3 13 22 46 0.026
24 13 22 17 0.026
24 13 22 46 179.974
3 13 24 19 179.974
3 13 24 48 0.026
22 13 24 19 0.026
22 13 24 48 179.974
2 14 21 16 179.974
2 14 21 45 0.026
23 14 21 16 0.026
23 14 21 45 179.974
2 14 23 18 179.974
2 14 23 47 0.026
21 14 23 18 0.026
21 14 23 47 179.974
9 16 21 14 0.026
9 16 21 45 179.974
40 16 21 14 179.974
40 16 21 45 0.026
8 17 22 13 0.026
8 17 22 46 179.974
41 17 22 13 179.974
41 17 22 46 0.026
9 18 23 14 0.026
9 18 23 47 179.974
42 18 23 14 179.974
42 18 23 47 0.026
8 19 24 13 0.026
8 19 24 48 179.974
43 19 24 13 179.974
43 19 24 48 0.026
7 20 30 31 0.026
7 20 30 59 179.974
44 20 30 31 179.974
44 20 30 59 0.026
10 25 31 30 0.026
10 25 31 60 179.974
49 25 31 30 179.974
49 25 31 60 0.026
2 26 36 72 179.974
2 26 36 73 0.026
2 26 36 74 0.026
50 26 36 72 0.026
50 26 36 73 179.974
50 26 36 74 179.974
51 26 36 72 0.026
51 26 36 73 179.974
51 26 36 74 179.974
2 27 35 69 0.026
2 27 35 70 179.974
2 27 35 71 179.974
52 27 35 69 179.974
52 27 35 70 0.026
52 27 35 71 0.026
53 27 35 69 179.974
53 27 35 70 0.026
53 27 35 71 0.026
3 28 34 66 0.026
3 28 34 67 0.026
3 28 34 68 179.974
54 28 34 66 179.974
54 28 34 67 179.974
54 28 34 68 0.026
55 28 34 66 179.974
55 28 34 67 179.974
55 28 34 68 0.026
3 29 33 63 179.974
3 29 33 64 0.026
3 29 33 65 0.026
56 29 33 63 0.026
56 29 33 64 179.974
56 29 33 65 179.974
57 29 33 63 0.026
57 29 33 64 179.974
57 29 33 65 179.974
20 30 31 25 0.026
20 30 31 60 179.974
59 30 31 25 179.974
59 30 31 60 0.026
4 32 37 75 0.026
4 32 37 76 180.000
4 32 37 77 179.974
61 32 37 75 179.974
61 32 37 76 180.000
61 32 37 77 0.026
62 32 37 75 179.974
62 32 37 76 180.000
62 32 37 77 0.026
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