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2-Methyl-4-dibenzylaminobenzaldehyde-1,1-diphenylhydrazone |
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ID: API-29011 CAS:103079-11-4 Supplier:APIchem SMILES:N(c1cc(c(cc1)/C=N/N(c1ccccc1)c1ccccc1)C)(c1c(cccc1)C)c1cc(ccc1)C ChemMol.com FORMULA: C34H31N3
MASS: 481.6300
EXACT MASS: 481.2517980
INTERATOMIC DISTANCES
N 1 N 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
N 2 5.5678 0.0000
N 3 4.5826 1.0000 0.0000
C 4 1.0000 4.5826 3.6055 0.0000
C 5 1.0000 6.0000 5.0000 1.7320 0.0000
C 6 1.0001 6.2450 5.2915 1.7321 1.7321 0.0000
C 7 1.7321 4.3589 3.4641 1.0001 2.6458 2.0000
C 8 2.6458 3.4641 2.6458 1.7321 3.4641 3.0000
C 9 1.7320 5.5678 4.5826 2.0000 1.0000 2.6458
C 10 1.7320 4.0000 3.0000 1.0000 2.0000 2.6458
C 11 3.0000 2.6457 1.7320 2.0000 3.6055 3.6056
C 12 1.7321 7.2111 6.2450 2.6458 2.0000 1.0000
C 13 2.6457 3.0000 2.0000 1.7320 3.0000 3.4641
C 14 1.7320 7.0000 6.0000 2.6457 1.0000 2.0000
C 15 1.7321 6.0828 5.1962 2.0000 2.6458 1.0000
C 16 2.6458 7.9373 7.0000 3.4641 3.0000 1.7320
C 17 2.6458 6.2450 5.2915 3.0000 1.7321 3.4642
C 18 3.4641 3.6056 3.0000 2.6458 4.3589 3.6055
C 19 2.0000 4.5826 3.6055 1.7320 1.7320 3.0000
C 20 2.6457 7.5498 6.5574 3.4641 1.7320 3.0000
C 21 2.6458 6.9282 6.0828 3.0000 3.4641 1.7320
C 22 3.0000 7.8102 6.9282 3.6056 3.6055 2.0000
C 23 3.0000 7.2111 6.2450 3.6056 2.0000 3.6056
C 24 4.0000 1.7320 1.0000 3.0000 4.5826 4.5826
C 25 3.4641 8.8882 7.9373 4.3589 3.6056 2.6457
C 26 6.2450 1.0000 1.7320 5.2915 6.5574 7.0000
C 27 6.0000 1.0000 1.7320 5.0000 6.5574 6.5574
C 28 5.5678 1.7321 2.0000 4.5826 6.2450 6.0000
C 29 7.2111 1.7320 2.6457 6.2450 7.5498 7.9373
C 30 7.0000 1.7320 2.6457 6.0000 7.5498 7.5498
C 31 6.0828 1.7321 2.0000 5.1962 6.2450 6.9283
C 32 7.9373 2.6458 3.4641 7.0000 8.1854 8.7178
C 33 6.2450 2.6458 3.0000 5.2915 7.0000 6.5574
C 34 6.9282 2.6458 3.0000 6.0828 7.0000 7.8103
C 35 7.5498 2.6458 3.4641 6.5574 8.1854 8.0000
C 36 7.8102 3.0000 3.6056 6.9282 7.9373 8.6603
C 37 7.2111 3.0000 3.6056 6.2450 7.9373 7.5498
H 38 1.8397 4.8708 4.0130 1.4158 2.8292 1.7732
H 39 1.8396 4.3433 3.3533 1.4157 1.7732 2.8292
H 40 1.8397 7.4070 6.4222 2.8292 1.7732 1.4158
H 41 3.1407 2.7431 1.7732 2.2900 3.3533 4.0130
H 42 1.8397 7.3297 6.3328 2.8292 1.4158 1.7733
H 43 1.8397 5.5285 4.6695 1.7733 2.8292 1.4158
H 44 3.1408 6.1257 5.2100 3.3533 2.2901 4.0131
H 45 3.1995 4.2047 3.5505 2.5121 4.1517 3.1879
H 46 4.0130 3.8242 3.3533 3.2380 4.9340 4.0601
H 47 3.8121 3.0148 2.4825 2.9083 4.6403 4.0750
H 48 1.4955 4.5067 3.5086 1.1120 1.5200 2.4825
H 49 2.3715 3.9755 3.0074 1.8396 2.2901 3.3533
H 50 2.5558 4.7390 3.8024 2.3520 2.1114 3.5505
H 51 3.1407 8.1660 7.1725 4.0130 2.2901 3.3533
H 52 3.1408 6.9559 6.1647 3.3533 4.0130 2.2900
H 53 3.6200 8.3333 7.4716 4.2100 4.2100 2.6199
H 54 3.6200 7.6540 6.7056 4.2100 2.6200 4.2101
H 55 4.3433 1.8397 1.4158 3.3533 5.0104 4.8212
H 56 3.1995 8.7271 7.7565 4.1517 3.1879 2.5121
H 57 4.0131 9.4829 8.5255 4.9340 4.0601 3.2380
H 58 3.8121 9.0888 8.1613 4.6403 4.0751 2.9083
H 59 7.4070 1.8397 2.8292 6.4222 7.8169 8.0774
H 60 4.9563 1.8397 1.7733 3.9755 5.6520 5.3800
H 61 5.5285 1.8397 1.7733 4.6695 5.6520 6.3988
H 62 7.3297 1.8397 2.8292 6.3328 7.8169 7.9350
H 63 8.5255 3.1408 4.0131 7.5792 8.7923 9.2901
H 64 6.1257 3.1408 3.3533 5.2100 6.9386 6.3470
H 65 6.9559 3.1408 3.3533 6.1647 6.9386 7.8743
H 66 8.1661 3.1408 4.0131 7.1725 8.7923 8.6200
H 67 7.6540 3.6200 4.2100 6.7056 8.4157 7.9350
H 68 8.3333 3.6200 4.2100 7.4716 8.4157 9.2024
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 3.0000 3.6056 0.0000
C 10 1.7321 2.0000 1.7320 0.0000
C 11 1.7321 1.0001 3.4641 1.7320 0.0000
C 12 3.0000 4.0000 3.0000 3.4641 4.5826 0.0000
C 13 2.0000 1.7321 2.6457 1.0000 1.0000 4.3589
C 14 3.4641 4.3589 1.7320 3.0000 4.5826 1.7321
C 15 1.7320 2.6457 3.4641 3.0000 3.4641 1.7320
C 16 3.6055 4.5826 4.0000 4.3589 5.2915 1.0000
C 17 4.0001 4.5827 1.0001 2.6458 4.3589 3.6056
C 18 1.7320 1.0000 4.5826 3.0000 1.7321 4.5826
C 19 2.6458 3.0000 1.0000 1.0000 2.6457 3.6056
C 20 4.3589 5.1962 2.0000 3.6055 5.2915 2.6458
C 21 2.6457 3.4641 4.3589 4.0000 4.3589 2.0000
C 22 3.4641 4.3589 4.5826 4.5826 5.1962 1.7320
C 23 4.5827 5.2916 1.7321 3.4641 5.1962 3.4642
C 24 2.6458 1.7321 4.3589 2.6457 1.0000 5.5678
C 25 4.5826 5.5678 4.5826 5.1962 6.2450 1.7320
C 26 5.1962 4.3589 6.0000 4.5826 3.4641 7.9373
C 27 4.5826 3.6056 6.2450 4.5826 3.0000 7.5498
C 28 4.0000 3.0000 6.0828 4.3589 2.6458 7.0000
C 29 6.0828 5.1962 7.0000 5.5678 4.3589 8.8882
C 30 5.5678 4.5826 7.2111 5.5678 4.0000 8.5440
C 31 5.2916 4.5827 5.5678 4.3589 3.6056 7.8103
C 32 6.9283 6.0828 7.5498 6.2450 5.1962 9.6437
C 33 4.5826 3.6055 6.9282 5.1962 3.4641 7.5498
C 34 6.2450 5.5678 6.2450 5.1962 4.5826 8.6603
C 35 6.0000 5.0000 7.9373 6.2450 4.5826 9.0000
C 36 7.0000 6.2450 7.2111 6.0828 5.2915 9.5394
C 37 5.5678 4.5826 7.8102 6.0828 4.3589 8.5440
H 38 0.6200 1.4158 3.3533 2.2901 2.2901 2.7431
H 39 2.2901 2.6200 1.2347 0.6200 2.2900 3.5192
H 40 3.3533 4.3433 2.7430 3.5191 4.8212 0.6201
H 41 2.6200 2.2901 2.8292 1.4158 1.4157 4.8708
H 42 3.5192 4.4727 2.2900 3.3533 4.8212 1.2347
H 43 1.2346 2.0699 3.5191 2.7431 2.9436 2.2901
H 44 4.3434 4.8213 1.4158 2.8292 4.4726 4.2101
H 45 1.5200 1.1766 4.5067 3.0634 2.1115 4.1339
H 46 2.2900 1.6199 5.1927 3.6200 2.2901 5.0104
H 47 2.1114 1.1766 4.7390 3.0634 1.5201 5.0675
H 48 2.0403 2.4825 1.1766 0.5572 2.2883 3.1879
H 49 2.6009 2.7431 1.6200 0.8743 2.2145 4.0601
H 50 3.2567 3.5505 1.1766 1.5679 3.0874 4.0751
H 51 4.8708 5.7415 2.6200 4.2100 5.8808 2.8292
H 52 2.8291 3.5191 4.8707 4.3433 4.4726 2.6199
H 53 4.0130 4.8707 5.1927 5.1927 5.7415 2.2900
H 54 5.1928 5.8809 2.2901 4.0130 5.7415 4.0131
H 55 2.8292 1.8397 4.8708 3.1408 1.4158 5.8193
H 56 4.5067 5.5055 4.1339 4.9156 6.1022 1.5200
H 57 5.1927 6.1810 5.0104 5.7415 6.8428 2.2901
H 58 4.7390 5.6972 5.0675 5.5323 6.4446 2.1114
H 59 6.1648 5.2330 7.3297 5.8193 4.4726 9.0479
H 60 3.3800 2.3800 5.5285 3.7980 2.0699 6.3800
H 61 4.8399 4.2030 4.9563 3.7980 3.2069 7.2598
H 62 5.9770 5.0104 7.4070 5.8193 4.3433 8.9210
H 63 7.4716 6.6019 8.1661 6.8428 5.7415 10.2247
H 64 4.4186 3.4849 6.9559 5.2330 3.5192 7.3256
H 65 6.4222 5.8193 6.1257 5.2330 4.8212 8.6824
H 66 6.6200 5.6200 8.5255 6.8428 5.1927 9.6200
H 67 5.9770 5.0104 8.3333 6.6018 4.8708 8.9210
H 68 7.5792 6.8429 7.6540 6.6018 5.8808 10.0650
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 4.0000 0.0000
C 15 3.6056 3.0000 0.0000
C 16 5.1962 2.6458 2.0000 0.0000
C 17 3.4641 2.0000 4.3590 4.5826 0.0000
C 18 2.6458 5.1962 3.0000 5.0000 5.5678 0.0000
C 19 1.7320 2.6457 3.6055 4.5826 1.7321 4.0000
C 20 4.5826 1.0000 4.0000 3.4641 1.7321 6.0828
C 21 4.5826 3.6055 1.0000 1.7320 5.1962 3.6055
C 22 5.2915 3.4641 1.7320 1.0000 5.2915 4.5826
C 23 4.3589 1.7321 4.5826 4.3590 1.0000 6.2450
C 24 1.7320 5.5678 4.3589 6.2450 5.1962 2.0000
C 25 6.0828 3.0000 3.0000 1.0000 5.0001 6.0000
C 26 3.6055 7.5498 6.9282 8.7178 6.5574 4.5826
C 27 3.6055 7.5498 6.2450 8.1854 7.0000 3.4641
C 28 3.4641 7.2111 5.5678 7.5498 6.9283 2.6457
C 29 4.5826 8.5440 7.8102 9.6437 7.5498 5.2915
C 30 4.5826 8.5440 7.2111 9.1652 7.9373 4.3589
C 31 3.4641 7.2111 7.0000 8.6603 6.0000 5.0001
C 32 5.2915 9.1652 8.6603 10.4403 8.0000 6.2450
C 33 4.3589 7.9373 6.0000 8.0000 7.8103 3.0000
C 34 4.3589 7.9373 7.9373 9.5394 6.5574 6.0000
C 35 5.2915 9.1652 7.5498 9.5394 8.7178 4.5826
C 36 5.1962 8.8882 8.7178 10.3923 7.5498 6.5575
C 37 5.1962 8.8882 7.0000 9.0000 8.6603 4.0000
H 38 2.6200 3.5192 1.2347 3.2069 4.3434 1.8397
H 39 1.4158 2.7431 3.3533 4.4726 2.0699 3.6200
H 40 4.4726 1.2347 2.2901 1.4158 3.2070 5.0104
H 41 0.6200 4.3433 4.2100 5.7415 3.5192 3.1408
H 42 4.3433 0.6200 2.7431 2.0699 2.6200 5.2330
H 43 3.2069 3.3533 0.6200 2.6200 4.4727 2.3800
H 44 3.5192 2.6200 4.8708 5.1928 0.6200 5.8193
H 45 2.9083 4.9156 2.4825 4.4739 5.5056 0.6200
H 46 3.2380 5.7415 3.3533 5.3371 6.1810 0.6200
H 47 2.5121 5.5322 3.5505 5.5456 5.6972 0.6200
H 48 1.5200 2.5121 3.0148 4.1339 2.1115 3.4769
H 49 1.2346 3.2380 3.8242 5.0104 2.2901 3.7289
H 50 2.1114 2.9083 4.2047 5.0675 1.5201 4.5475
H 51 5.1927 1.4158 4.3433 3.5191 2.2901 6.6018
H 52 4.8212 4.2100 1.4157 2.2900 5.7415 3.4849
H 53 5.8808 4.0130 2.2900 1.4157 5.8809 5.0104
H 54 4.8708 2.2901 5.1928 4.8708 1.4158 6.8429
H 55 2.2901 5.9770 4.4726 6.4222 5.7415 1.7732
H 56 5.8449 2.4825 3.0634 1.1766 4.4739 6.0319
H 57 6.6486 3.3533 3.6200 1.6200 5.3371 6.6200
H 58 6.3723 3.5505 3.0634 1.1766 5.5457 6.0319
H 59 4.8212 8.8161 7.8743 9.7593 7.9350 5.2100
H 60 2.9436 6.6109 4.9562 6.9343 6.3988 2.0699
H 61 2.9436 6.6109 6.5242 8.1293 5.3800 4.7207
H 62 4.8212 8.8161 7.6540 9.5825 8.0774 4.8708
H 63 5.8809 9.7747 9.2024 11.0075 8.6200 6.7056
H 64 4.4726 7.8437 5.7153 7.7087 7.8743 2.7431
H 65 4.4726 7.8437 8.0774 9.5919 6.3470 6.3328
H 66 5.8809 9.7747 8.1660 10.1570 9.2901 5.1927
H 67 5.7415 9.3512 7.3297 9.3255 9.2024 4.3433
H 68 5.7415 9.3512 9.2900 10.9336 7.9350 7.1725
C 19 C 20 C 21 C 22 C 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 3.0000 0.0000
C 21 4.5826 4.5826 0.0000
C 22 5.0000 4.3589 1.0000 0.0000
C 23 2.6458 1.0001 5.2915 5.1962 0.0000
C 24 3.4641 6.2450 5.1962 6.0828 6.0828 0.0000
C 25 5.2915 3.6055 2.6457 1.7320 4.5826 7.2111
C 26 5.0000 8.0000 7.8102 8.6602 7.5498 2.6457
C 27 5.2915 8.1853 7.0000 7.9373 7.9373 2.0000
C 28 5.1962 7.9373 6.2450 7.2111 7.8103 1.7321
C 29 6.0000 9.0000 8.6602 9.5394 8.5440 3.4641
C 30 6.2450 9.1651 7.9373 8.8882 8.8882 3.0000
C 31 4.5826 7.5498 7.9373 8.7178 7.0000 3.0000
C 32 6.5574 9.5394 9.5394 10.3923 9.0000 4.3589
C 33 6.0828 8.7178 6.5574 7.5498 8.6603 2.6458
C 34 5.2915 8.1854 8.8882 9.6437 7.5498 4.0000
C 35 7.0000 9.8489 8.1853 9.1651 9.6437 3.6056
C 36 6.2450 9.1652 9.6437 10.4403 8.5440 4.5826
C 37 6.9282 9.6437 7.5498 8.5440 9.5394 3.4641
H 38 3.1408 4.4726 2.0699 2.9435 4.8213 3.1408
H 39 0.3800 3.2069 4.3433 4.8212 2.9436 3.1407
H 40 3.4849 2.0698 2.6200 2.2901 2.9436 5.8193
H 41 1.8397 4.8212 5.1927 5.8808 4.4727 1.8396
H 42 3.1407 1.4157 3.2070 2.9436 2.2901 5.8193
H 43 3.4849 4.3433 1.4158 2.2901 4.8213 3.7980
H 44 1.8397 2.2901 5.7415 5.8809 1.4158 5.2330
H 45 4.0478 5.8449 3.0148 4.0019 6.1023 2.5558
H 46 4.6200 6.6486 3.8242 4.8212 6.8429 2.3716
H 47 4.0477 6.3723 4.2047 5.1724 6.4446 1.4956
H 48 0.6200 3.0634 4.0019 4.4738 2.9083 3.1995
H 49 0.6200 3.6200 4.8212 5.3371 3.2380 2.9435
H 50 0.6200 3.0634 5.1724 5.5456 2.5121 3.8121
H 51 3.6200 0.6200 4.8212 4.4726 1.4158 6.8428
H 52 5.0104 5.1927 0.6200 1.4158 5.8809 5.2330
H 53 5.6199 4.8707 1.4158 0.6200 5.7415 6.6018
H 54 3.1408 1.4158 5.8809 5.7415 0.6200 6.6018
H 55 4.0130 6.7056 5.2330 6.1648 6.6019 0.6201
H 56 4.9080 3.0148 2.9083 2.1114 4.0019 7.0878
H 57 5.7745 3.8242 3.2380 2.2901 4.8213 7.8144
H 58 5.7166 4.2047 2.5121 1.5200 5.1725 7.3846
H 59 6.3328 9.3255 8.6824 9.5919 8.9210 3.5191
H 60 4.6695 7.3542 5.6519 6.6109 7.2598 1.2347
H 61 3.9755 6.9343 7.4796 8.2283 6.3800 2.7431
H 62 6.4222 9.3864 8.4157 9.3512 9.0479 3.3533
H 63 7.1725 10.1570 10.0650 10.9337 9.6200 4.8708
H 64 6.1647 8.6686 6.1987 7.1975 8.6824 2.8292
H 65 5.2100 8.0178 9.0479 9.7593 7.3256 4.3433
H 66 7.5792 10.4482 8.7923 9.7747 10.2247 4.2101
H 67 7.4716 10.1333 7.8169 8.8161 10.0650 4.0130
H 68 6.7056 9.5825 10.2247 11.0075 8.9210 5.1927
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 9.6437 0.0000
C 27 9.1652 1.7320 0.0000
C 28 8.5440 2.6458 1.0001 0.0000
C 29 10.5830 1.0000 2.0000 3.0000 0.0000
C 30 10.1489 2.0000 1.0000 1.7321 1.7320 0.0000
C 31 9.5394 1.0001 2.6458 3.4642 1.7321 3.0000
C 32 11.3578 1.7321 3.0000 4.0001 1.0001 2.6458
C 33 9.0000 3.4641 1.7321 1.0000 3.6055 2.0000
C 34 10.3923 1.7321 3.4641 4.3590 2.0000 3.6055
C 35 10.5357 3.0000 1.7321 2.0000 2.6458 1.0001
C 36 11.2694 2.0000 3.6055 4.5826 1.7321 3.4641
C 37 10.0000 3.6055 2.0000 1.7320 3.4641 1.7321
H 38 4.2029 5.7415 5.0104 4.3433 6.6018 5.9770
H 39 5.2330 4.8212 5.0104 4.8708 5.8193 5.9770
H 40 1.8397 8.0774 7.8169 7.3297 9.0479 8.8161
H 41 6.6018 3.2069 3.4849 3.5192 4.2029 4.4186
H 42 2.3801 7.9350 7.8169 7.4071 8.9210 8.8161
H 43 3.6200 6.3988 5.6520 4.9562 7.2598 6.6109
H 44 5.6200 6.3470 6.9386 6.9559 7.3256 7.8437
H 45 5.4719 5.1724 4.0841 3.2566 5.9015 4.9753
H 46 6.3328 4.8212 3.5192 2.6008 5.4428 4.3318
H 47 6.5442 4.0019 2.8442 2.0403 4.6842 3.7437
H 48 4.9080 5.0383 5.1222 4.9156 6.0319 6.1022
H 49 5.7745 4.3800 4.7100 4.6695 5.3800 5.6519
H 50 5.7166 5.0383 5.5256 5.5323 6.0319 6.4445
H 51 3.4849 8.6200 8.7923 8.5255 9.6200 9.7747
H 52 3.1407 7.8742 6.9386 6.1257 8.6824 7.8437
H 53 1.8396 9.2024 8.4157 7.6540 10.0650 9.3512
H 54 5.0105 7.9350 8.4157 8.3334 8.9210 9.3512
H 55 7.4070 2.8292 1.7733 1.2347 3.5192 2.7431
H 56 0.6200 9.4387 9.0684 8.5036 10.3966 10.0616
H 57 0.6200 10.2247 9.7747 9.1610 11.1707 10.7603
H 58 0.6200 9.8833 9.3023 8.6289 10.8018 10.2729
H 59 10.7175 1.4158 1.7732 2.7431 0.6200 1.2347
H 60 7.9274 2.8292 1.4158 0.6200 3.3533 2.2901
H 61 8.9914 1.4158 2.8292 3.5192 2.2901 3.3533
H 62 10.5567 1.7732 1.4158 2.2901 1.2347 0.6200
H 63 11.9334 2.2901 3.3533 4.3434 1.4158 2.8292
H 64 8.7066 4.0130 2.2901 1.4157 4.2100 2.6200
H 65 10.4108 2.2901 4.0130 4.8708 2.6200 4.2100
H 66 11.1537 3.3533 2.2901 2.6200 2.8292 1.4158
H 67 10.3240 4.2100 2.6200 2.2900 4.0130 2.2901
H 68 11.7968 2.6200 4.2100 5.1928 2.2901 4.0130
C 31 C 32 C 33 C 34 C 35 C 36
------------------------------------------------------------------
C 31 0.0000
C 32 2.0000 0.0000
C 33 4.3590 4.5826 0.0000
C 34 1.0000 1.7320 5.1962 0.0000
C 35 4.0001 3.4642 1.7320 4.5826 0.0000
C 36 1.7320 1.0000 5.2915 1.0000 4.3590 0.0000
C 37 4.5826 4.3590 1.0000 5.2915 1.0000 5.1962
H 38 5.8809 7.4716 4.8212 6.8429 6.3328 7.5792
H 39 4.4727 6.4222 5.7415 5.2330 6.7056 6.1648
H 40 7.8743 9.7593 7.9350 8.6824 9.3255 9.5919
H 41 2.9436 4.8399 4.4726 3.7980 5.2100 4.6695
H 42 7.6540 9.5825 8.0774 8.4157 9.3864 9.3512
H 43 6.5242 8.1293 5.3800 7.4796 6.9343 8.2283
H 44 5.7153 7.7087 7.8743 6.1987 8.6686 7.1975
H 45 5.5456 6.8485 3.5505 6.5443 5.1724 7.1345
H 46 5.3371 6.4222 2.7431 6.3328 4.4186 6.8180
H 47 4.4739 5.6452 2.4825 5.4719 4.0019 5.9890
H 48 4.7390 6.6677 5.7523 5.5256 6.7943 6.4446
H 49 3.9755 5.9434 5.5843 4.7100 6.4284 5.6520
H 50 4.5067 6.5047 6.4560 5.1222 7.2530 6.1022
H 51 8.1661 10.1570 9.2900 8.7923 10.4482 9.7747
H 52 8.0774 9.5919 6.3470 9.0479 8.0177 9.7593
H 53 9.2900 10.9336 7.9350 10.2247 9.5825 11.0075
H 54 7.3297 9.3255 9.2024 7.8169 10.1334 8.8161
H 55 3.3533 4.4727 2.0699 4.3434 3.2069 4.8213
H 56 9.2745 11.1362 9.0213 10.0966 10.5029 10.9973
H 57 10.0958 11.9334 9.6200 10.9337 11.1537 11.8231
H 58 9.8364 11.6084 9.0213 10.7158 10.6046 11.5684
H 59 2.2901 1.4158 3.2070 2.6200 2.0699 2.2901
H 60 3.5192 4.3434 1.4158 4.4727 2.6200 4.8213
H 61 0.6200 2.6200 4.4727 1.4158 4.3434 2.2901
H 62 2.7431 2.0699 2.6200 3.2070 1.4158 2.9436
H 63 2.6200 0.6200 4.8213 2.2901 3.5192 1.4158
H 64 4.8708 5.1928 0.6200 5.7415 2.2900 5.8809
H 65 1.4157 2.2900 5.7415 0.6200 5.1928 1.4158
H 66 4.3434 3.5192 2.2901 4.8213 0.6200 4.4727
H 67 5.1928 4.8708 1.4158 5.8809 1.4157 5.7415
H 68 2.2900 1.4157 5.8809 1.4158 4.8708 0.6200
C 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
C 37 0.0000
H 38 5.8193 0.0000
H 39 6.6018 2.8059 0.0000
H 40 8.9210 3.1864 3.4641 0.0000
H 41 5.2330 3.2400 1.6200 4.9340 0.0000
H 42 9.0479 3.4641 3.1864 0.6582 4.7431 0.0000
H 43 6.3800 0.6582 3.1864 2.8059 3.8242 3.1864
H 44 8.6824 4.7432 2.2146 3.8242 3.4641 3.2400
H 45 4.5475 1.4245 3.6727 4.6037 3.4624 4.8869
H 46 3.7289 2.2901 4.2400 5.4752 3.7058 5.7415
H 47 3.4769 2.3470 3.6727 5.4575 2.9170 5.6264
H 48 6.6399 2.5222 0.3475 3.1580 1.8332 2.9170
H 49 6.3988 3.1644 0.5415 4.0016 1.2347 3.7058
H 50 7.2581 3.7598 0.9679 3.8839 2.0437 3.4624
H 51 10.2247 4.9340 3.8242 2.2146 5.4400 1.6199
H 52 7.3256 2.2145 4.7431 3.2400 5.4399 3.8242
H 53 8.9210 3.4641 5.4399 2.8059 6.4759 3.4641
H 54 10.0650 5.4400 3.4641 3.4641 4.9340 2.8059
H 55 2.9435 3.2380 3.6739 6.1235 2.4522 6.1810
H 56 10.0192 4.2001 4.8869 1.4245 6.3310 1.8690
H 57 10.6200 4.8212 5.7415 2.2901 7.1535 2.7431
H 58 10.0192 4.2961 5.6264 2.3470 6.9178 2.9334
H 59 2.9436 6.6486 6.1235 9.2465 4.5048 9.1610
H 60 2.2901 3.7289 4.3318 6.7115 3.0714 6.7959
H 61 4.8213 5.4429 3.8787 7.3024 2.3903 7.0643
H 62 2.2901 6.4201 6.1810 9.1610 4.5826 9.1224
H 63 4.4727 8.0021 7.0323 10.3525 5.4428 10.1859
H 64 1.4158 4.5826 5.8080 7.7468 4.6666 7.9373
H 65 5.8809 7.0323 5.1962 8.6602 3.8787 8.3506
H 66 1.4158 6.9508 7.2920 9.9445 5.7745 10.0017
H 67 0.6200 6.1810 7.1370 9.3240 5.8080 9.4829
H 68 5.7415 8.1644 6.6486 10.0957 5.1962 9.8314
H 43 H 44 H 45 H 46 H 47 H 48
------------------------------------------------------------------
H 43 0.0000
H 44 4.9340 0.0000
H 45 1.8690 5.8173 0.0000
H 46 2.7431 6.4384 0.8768 0.0000
H 47 2.9333 5.8870 1.2399 0.8768 0.0000
H 48 2.8694 2.3470 3.4769 4.0948 3.5857 0.0000
H 49 3.6055 2.2901 3.8671 4.3433 3.6909 0.8768
H 50 4.1017 1.4245 4.6313 5.1662 4.5475 1.2400
H 51 4.7432 2.8059 6.3310 7.1535 6.9178 3.6727
H 52 1.6199 6.2700 2.8694 3.6055 4.1017 4.4106
H 53 2.8059 6.4759 4.4106 5.1927 5.6146 5.0925
H 54 5.4400 1.6200 6.7128 7.4443 7.0254 3.4625
H 55 3.8787 5.8081 2.3825 2.0000 1.1752 3.6980
H 56 3.6727 5.0925 5.5417 6.4152 6.5442 4.5767
H 57 4.2400 5.9543 6.0910 6.9508 7.1636 5.4252
H 58 3.6727 6.1648 5.4719 6.3105 6.6027 5.2915
H 59 7.3024 7.7468 5.8285 5.2915 4.5920 6.3105
H 60 4.3471 6.4586 2.6878 2.1055 1.4536 4.3551
H 61 6.0744 5.0983 5.2319 5.1141 4.2386 4.1549
H 62 7.0643 7.9373 5.4903 4.8860 4.2513 6.3362
H 63 8.6603 8.3273 7.3166 6.8429 6.0965 7.2734
H 64 5.0983 7.9861 3.2349 2.3800 2.3137 5.7816
H 65 7.6533 5.9434 6.8507 6.7065 5.8349 5.5084
H 66 7.5498 9.2231 5.7778 5.0104 4.6167 7.3897
H 67 6.7115 9.2441 4.8522 4.0000 3.8670 7.1587
H 68 8.8105 7.5498 7.7467 7.4373 6.6065 6.9399
H 49 H 50 H 51 H 52 H 53 H 54
------------------------------------------------------------------
H 49 0.0000
H 50 0.8768 0.0000
H 51 4.2400 3.6727 0.0000
H 52 5.1927 5.6146 5.4399 0.0000
H 53 5.9542 6.1647 4.9339 1.6200 0.0000
H 54 3.7058 2.9171 1.6200 6.4759 6.2700 0.0000
H 55 3.5192 4.3935 7.2920 5.1961 6.6486 7.1371
H 56 5.4252 5.2915 2.8694 3.4624 2.3470 4.4107
H 57 6.2815 6.1664 3.6055 3.7058 2.2900 5.1928
H 58 6.1664 6.1748 4.1017 2.9170 1.4244 5.6147
H 59 5.7153 6.4152 9.9445 8.6602 10.0957 9.3240
H 60 4.1687 5.0409 7.9373 5.5545 7.0643 7.7952
H 61 3.3731 3.8878 7.5498 7.6533 8.8105 6.7115
H 62 5.8142 6.5659 10.0017 8.3506 9.8314 9.4829
H 63 6.5574 7.1243 10.7749 10.0958 11.4662 9.9445
H 64 5.7073 6.5841 9.2230 5.9434 7.5498 9.2441
H 65 4.6597 4.9714 8.6142 9.2465 10.3524 7.5498
H 66 7.0000 7.8135 11.0498 8.6142 10.1859 10.7058
H 67 6.9559 7.8211 10.7057 7.5498 9.1610 10.6008
H 68 6.1257 6.5219 10.1859 10.3524 11.5800 9.1610
H 55 H 56 H 57 H 58 H 59 H 60
------------------------------------------------------------------
H 55 0.0000
H 56 7.3326 0.0000
H 57 8.0195 0.8768 0.0000
H 58 7.5320 1.2400 0.8768 0.0000
H 59 3.4641 10.5650 11.3152 10.9032 0.0000
H 60 0.6582 7.8838 8.5440 8.0189 3.1864 0.0000
H 61 3.1865 8.7098 9.5394 9.3059 2.8059 3.4642
H 62 3.1864 10.4410 11.1630 10.7071 0.6582 2.8059
H 63 4.9341 11.7226 12.5131 12.1721 1.6200 4.7432
H 64 2.2145 8.7667 9.3255 8.6904 3.8242 1.6199
H 65 4.7432 10.0827 10.9336 10.7647 3.2400 4.9340
H 66 3.8242 11.1227 11.7719 11.2189 2.2146 3.2400
H 67 3.4641 10.3747 10.9432 10.3103 3.4641 2.8059
H 68 5.4400 11.5083 12.3423 12.1102 2.8059 5.4400
H 61 H 62 H 63 H 64 H 65 H 66
------------------------------------------------------------------
H 61 0.0000
H 62 3.1864 0.0000
H 63 3.2400 2.2146 0.0000
H 64 4.9340 3.2400 5.4400 0.0000
H 65 1.6199 3.8242 2.8059 6.2700 0.0000
H 66 4.7432 1.6200 3.4642 2.8059 5.4400 0.0000
H 67 5.4400 2.8059 4.9340 1.6200 6.4759 1.6199
H 68 2.8059 3.4641 1.6199 6.4759 1.6200 4.9340
H 67 H 68
----------------------
H 67 0.0000
H 68 6.2700 0.0000
ATOMIC CHARGES
N 1 -0.2689476097
N 2 -0.1931457709
N 3 -0.1824450175
C 4 0.0390488784
C 5 0.0416534228
C 6 0.0390123338
C 7 -0.0364876968
C 8 -0.0400482809
C 9 -0.0287791089
C 10 -0.0393896091
C 11 -0.0024171107
C 12 -0.0370920275
C 13 -0.0510796002
C 14 -0.0397533331
C 15 -0.0399925015
C 16 -0.0486810440
C 17 -0.0570665043
C 18 -0.0390451632
C 19 -0.0379391655
C 20 -0.0599751609
C 21 -0.0597436064
C 22 -0.0587234295
C 23 -0.0613961144
C 24 0.0535792714
C 25 -0.0396506539
C 26 0.0571055078
C 27 0.0571055078
C 28 -0.0384793568
C 29 -0.0384793568
C 30 -0.0384793568
C 31 -0.0384793568
C 32 -0.0599422928
C 33 -0.0599422928
C 34 -0.0599422928
C 35 -0.0599422928
C 36 -0.0616432642
C 37 -0.0616432642
H 38 0.0639020859
H 39 0.0636389170
H 40 0.0638835990
H 41 0.0624566479
H 42 0.0636288286
H 43 0.0636205161
H 44 0.0620776090
H 45 0.0277724795
H 46 0.0277724795
H 47 0.0277724795
H 48 0.0278111955
H 49 0.0278111955
H 50 0.0278111955
H 51 0.0618156803
H 52 0.0618236618
H 53 0.0620214300
H 54 0.0617677506
H 55 0.0851528212
H 56 0.0277540047
H 57 0.0277540047
H 58 0.0277540047
H 59 0.0636701631
H 60 0.0636701631
H 61 0.0636701631
H 62 0.0636701631
H 63 0.0618160856
H 64 0.0618160856
H 65 0.0618160856
H 66 0.0618160856
H 67 0.0617595663
H 68 0.0617595663
BOND ANGLES
5 1 4 Car Npl Car 120.001
1 4 7 Npl Car Car 119.998
1 4 10 Npl Car Car 120.001
6 1 4 Car Npl Car 119.998
1 4 7 Npl Car Car 119.998
1 4 10 Npl Car Car 120.001
4 1 5 Car Npl Car 120.001
1 5 9 Npl Car Car 119.999
1 5 14 Npl Car Car 120.001
6 1 5 Car Npl Car 120.001
1 5 9 Npl Car Car 119.999
1 5 14 Npl Car Car 120.001
4 1 6 Car Npl Car 119.998
1 6 12 Npl Car Car 119.998
1 6 15 Npl Car Car 120.001
5 1 6 Car Npl Car 120.001
1 6 12 Npl Car Car 119.998
1 6 15 Npl Car Car 120.001
26 2 3 Car Npl N2 120.001
2 3 24 Npl N2 C2 120.001
27 2 3 Car Npl N2 120.001
2 3 24 Npl N2 C2 120.001
3 2 26 N2 Npl Car 120.001
2 26 29 Npl Car Car 120.001
2 26 31 Npl Car Car 120.001
27 2 26 Car Npl Car 119.999
2 26 29 Npl Car Car 120.001
2 26 31 Npl Car Car 120.001
3 2 27 N2 Npl Car 120.001
2 27 28 Npl Car Car 120.001
2 27 30 Npl Car Car 120.001
26 2 27 Car Npl Car 119.999
2 27 28 Npl Car Car 120.001
2 27 30 Npl Car Car 120.001
10 4 7 Car Car Car 120.001
4 7 8 Car Car Car 119.998
4 7 38 Car Car HC 120.000
7 4 10 Car Car Car 120.001
4 10 13 Car Car Car 120.001
4 10 39 Car Car HC 119.998
14 5 9 Car Car Car 120.001
5 9 17 Car Car Car 120.001
5 9 19 Car Car C3 120.001
9 5 14 Car Car Car 120.001
5 14 20 Car Car Car 120.001
5 14 42 Car Car HC 120.002
15 6 12 Car Car Car 120.001
6 12 16 Car Car Car 120.001
6 12 40 Car Car HC 119.997
12 6 15 Car Car Car 120.001
6 15 21 Car Car Car 119.999
6 15 43 Car Car HC 120.001
38 7 8 HC Car Car 120.002
7 8 11 Car Car Car 119.998
7 8 18 Car Car C3 120.001
8 7 38 Car Car HC 120.002
18 8 11 C3 Car Car 120.001
8 11 13 Car Car Car 120.001
8 11 24 Car Car C2 119.998
11 8 18 Car Car C3 120.001
8 18 45 Car C3 HC 90.001
8 18 46 Car C3 HC 179.974
8 18 47 Car C3 HC 89.999
19 9 17 C3 Car Car 119.998
9 17 23 Car Car Car 119.998
9 17 44 Car Car HC 120.000
17 9 19 Car Car C3 119.998
9 19 48 Car C3 HC 90.000
9 19 49 Car C3 HC 179.974
9 19 50 Car C3 HC 90.000
39 10 13 HC Car Car 120.002
10 13 41 Car Car HC 120.002
13 10 39 Car Car HC 120.002
24 11 13 C2 Car Car 120.001
11 13 41 Car Car HC 119.998
13 11 24 Car Car C2 120.001
11 24 55 Car C2 HC 119.997
40 12 16 HC Car Car 120.002
12 16 22 Car Car Car 119.999
12 16 25 Car Car C3 120.001
16 12 40 Car Car HC 120.002
42 14 20 HC Car Car 119.998
14 20 23 Car Car Car 120.001
14 20 51 Car Car HC 120.001
20 14 42 Car Car HC 119.998
43 15 21 HC Car Car 120.001
15 21 22 Car Car Car 120.001
15 21 52 Car Car HC 119.998
21 15 43 Car Car HC 120.001
25 16 22 C3 Car Car 120.001
16 22 53 Car Car HC 119.998
22 16 25 Car Car C3 120.001
16 25 56 Car C3 HC 90.000
16 25 57 Car C3 HC 179.974
16 25 58 Car C3 HC 90.000
44 17 23 HC Car Car 120.002
17 23 54 Car Car HC 120.002
23 17 44 Car Car HC 120.002
46 18 45 HC C3 HC 90.000
47 18 45 HC C3 HC 179.974
45 18 46 HC C3 HC 90.000
47 18 46 HC C3 HC 90.000
45 18 47 HC C3 HC 179.974
46 18 47 HC C3 HC 90.000
49 19 48 HC C3 HC 90.000
50 19 48 HC C3 HC 179.974
48 19 49 HC C3 HC 90.000
50 19 49 HC C3 HC 90.000
48 19 50 HC C3 HC 179.974
49 19 50 HC C3 HC 90.000
51 20 23 HC Car Car 119.998
20 23 54 Car Car HC 120.000
23 20 51 Car Car HC 119.998
52 21 22 HC Car Car 120.002
21 22 53 Car Car HC 120.002
22 21 52 Car Car HC 120.002
57 25 56 HC C3 HC 90.000
58 25 56 HC C3 HC 179.974
56 25 57 HC C3 HC 90.000
58 25 57 HC C3 HC 90.000
56 25 58 HC C3 HC 179.974
57 25 58 HC C3 HC 90.000
31 26 29 Car Car Car 119.998
26 29 32 Car Car Car 119.998
26 29 59 Car Car HC 120.002
29 26 31 Car Car Car 119.998
26 31 34 Car Car Car 120.001
26 31 61 Car Car HC 119.998
30 27 28 Car Car Car 119.998
27 28 33 Car Car Car 120.001
27 28 60 Car Car HC 119.998
28 27 30 Car Car Car 119.998
27 30 35 Car Car Car 119.998
27 30 62 Car Car HC 120.002
60 28 33 HC Car Car 120.001
28 33 37 Car Car Car 120.001
28 33 64 Car Car HC 119.998
33 28 60 Car Car HC 120.001
59 29 32 HC Car Car 120.000
29 32 36 Car Car Car 120.001
29 32 63 Car Car HC 119.998
32 29 59 Car Car HC 120.000
62 30 35 HC Car Car 120.000
30 35 37 Car Car Car 120.001
30 35 66 Car Car HC 119.998
35 30 62 Car Car HC 120.000
61 31 34 HC Car Car 120.001
31 34 36 Car Car Car 120.001
31 34 65 Car Car HC 119.998
34 31 61 Car Car HC 120.001
63 32 36 HC Car Car 120.001
32 36 68 Car Car HC 119.998
36 32 63 Car Car HC 120.001
64 33 37 HC Car Car 120.002
33 37 67 Car Car HC 120.002
37 33 64 Car Car HC 120.002
65 34 36 HC Car Car 120.002
34 36 68 Car Car HC 120.002
36 34 65 Car Car HC 120.002
66 35 37 HC Car Car 120.001
35 37 67 Car Car HC 119.998
37 35 66 Car Car HC 120.001
TORSION ANGLES
5 1 4 7 179.974
5 1 4 10 0.026
6 1 4 7 0.026
6 1 4 10 179.974
4 1 5 9 0.026
4 1 5 14 179.974
6 1 5 9 179.974
6 1 5 14 0.026
4 1 6 12 179.974
4 1 6 15 0.026
5 1 6 12 0.026
5 1 6 15 179.974
26 2 3 24 179.974
27 2 3 24 0.026
3 2 26 29 179.974
3 2 26 31 0.026
27 2 26 29 0.026
27 2 26 31 179.974
3 2 27 28 0.026
3 2 27 30 179.974
26 2 27 28 179.974
26 2 27 30 0.026
2 3 24 11 179.974
2 3 24 55 0.026
1 4 7 8 179.974
1 4 7 38 0.026
10 4 7 8 0.026
10 4 7 38 179.974
1 4 10 13 179.974
1 4 10 39 0.026
7 4 10 13 0.026
7 4 10 39 179.974
1 5 9 17 179.974
1 5 9 19 0.026
14 5 9 17 0.026
14 5 9 19 179.974
1 5 14 20 179.974
1 5 14 42 0.026
9 5 14 20 0.026
9 5 14 42 179.974
1 6 12 16 179.974
1 6 12 40 0.026
15 6 12 16 0.026
15 6 12 40 179.974
1 6 15 21 179.974
1 6 15 43 0.026
12 6 15 21 0.026
12 6 15 43 179.974
4 7 8 11 0.026
4 7 8 18 179.974
38 7 8 11 179.974
38 7 8 18 0.026
7 8 11 13 0.026
7 8 11 24 179.974
18 8 11 13 179.974
18 8 11 24 0.026
7 8 18 45 0.026
7 8 18 46 179.974
7 8 18 47 179.974
11 8 18 45 179.974
11 8 18 46 0.026
11 8 18 47 0.026
5 9 17 23 0.026
5 9 17 44 179.974
19 9 17 23 179.974
19 9 17 44 0.026
5 9 19 48 0.026
5 9 19 49 180.000
5 9 19 50 179.974
17 9 19 48 179.974
17 9 19 49 180.000
17 9 19 50 0.026
4 10 13 11 0.026
4 10 13 41 179.974
39 10 13 11 179.974
39 10 13 41 0.026
8 11 13 10 0.026
8 11 13 41 179.974
24 11 13 10 179.974
24 11 13 41 0.026
8 11 24 3 179.974
8 11 24 55 0.026
13 11 24 3 0.026
13 11 24 55 179.974
6 12 16 22 0.026
6 12 16 25 179.974
40 12 16 22 179.974
40 12 16 25 0.026
5 14 20 23 0.026
5 14 20 51 179.974
42 14 20 23 179.974
42 14 20 51 0.026
6 15 21 22 0.026
6 15 21 52 179.974
43 15 21 22 179.974
43 15 21 52 0.026
12 16 22 21 0.026
12 16 22 53 179.974
25 16 22 21 179.974
25 16 22 53 0.026
12 16 25 56 0.026
12 16 25 57 180.000
12 16 25 58 179.974
22 16 25 56 179.974
22 16 25 57 180.000
22 16 25 58 0.026
9 17 23 20 0.026
9 17 23 54 179.974
44 17 23 20 179.974
44 17 23 54 0.026
14 20 23 17 0.026
14 20 23 54 179.974
51 20 23 17 179.974
51 20 23 54 0.026
15 21 22 16 0.026
15 21 22 53 179.974
52 21 22 16 179.974
52 21 22 53 0.026
2 26 29 32 179.974
2 26 29 59 0.026
31 26 29 32 0.026
31 26 29 59 179.974
2 26 31 34 179.974
2 26 31 61 0.026
29 26 31 34 0.026
29 26 31 61 179.974
2 27 28 33 179.974
2 27 28 60 0.026
30 27 28 33 0.026
30 27 28 60 179.974
2 27 30 35 179.974
2 27 30 62 0.026
28 27 30 35 0.026
28 27 30 62 179.974
27 28 33 37 0.026
27 28 33 64 179.974
60 28 33 37 179.974
60 28 33 64 0.026
26 29 32 36 0.026
26 29 32 63 179.974
59 29 32 36 179.974
59 29 32 63 0.026
27 30 35 37 0.026
27 30 35 66 179.974
62 30 35 37 179.974
62 30 35 66 0.026
26 31 34 36 0.026
26 31 34 65 179.974
61 31 34 36 179.974
61 31 34 65 0.026
29 32 36 34 0.026
29 32 36 68 179.974
63 32 36 34 179.974
63 32 36 68 0.026
28 33 37 35 0.026
28 33 37 67 179.974
64 33 37 35 179.974
64 33 37 67 0.026
31 34 36 32 0.026
31 34 36 68 179.974
65 34 36 32 179.974
65 34 36 68 0.026
30 35 37 33 0.026
30 35 37 67 179.974
66 35 37 33 179.974
66 35 37 67 0.026
|