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(Benzotriazol-1-yloxy)dipyrrolidinocarbenium hexafluorophosphate |
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ID: API-28854 CAS:105379-24-6 Supplier:APIchem SMILES:[O+](=C(\N1CCCC1)N1CCCC1)/n1nnc2c1cccc2.[P-](F)(F)(F)(F)(F)F ChemMol.com FORMULA: C15H20F6N5OP
MASS: 431.3164
EXACT MASS: 431.1309662
INTERATOMIC DISTANCES
O 1 N 2 C 3 N 4 N 5 C 6
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O 1 0.0000
N 2 1.2491 0.0000
C 3 1.2528 2.1686 0.0000
N 4 2.2277 1.2526 2.6133 0.0000
N 5 3.2275 2.0167 3.8234 1.2459 0.0000
C 6 2.2274 1.2491 3.3491 2.0239 2.0160 0.0000
P 7 6.1458 6.6426 4.9271 6.2037 7.2823 7.8823
N 8 2.1686 3.3100 1.2491 3.8622 5.0657 4.3944
N 9 2.1676 2.5047 1.2509 2.2986 3.5272 3.7492
C 10 3.2344 2.0228 4.1681 2.0239 1.2466 1.2500
F 11 7.2509 7.6342 6.0635 7.0559 8.0416 8.8525
F 12 7.2531 7.8282 6.0117 7.4375 8.5269 9.0739
F 13 6.2741 6.9776 5.0214 6.7513 7.9143 8.2257
F 14 5.1025 5.7474 3.8558 5.5008 6.6679 6.9965
F 15 5.0994 5.4802 3.9360 4.9727 6.0348 6.7069
F 16 6.2692 6.5335 5.1443 5.8752 6.8229 7.7282
C 17 2.8191 2.2791 4.0643 3.2539 3.1968 1.2471
C 18 2.6112 2.2981 2.2296 1.4824 2.5510 3.3898
C 19 2.6133 3.8622 2.2277 4.6920 5.8056 4.7227
C 20 3.3491 4.3944 2.2274 4.7227 5.9648 5.5485
C 21 3.3435 3.7443 2.2239 3.3862 4.5507 4.9842
C 22 4.3528 3.2026 5.3694 3.2539 2.2800 2.1634
C 23 4.0558 3.3723 5.2918 4.1350 3.7252 2.1625
C 24 4.1659 4.2287 3.2350 3.5014 4.4683 5.3885
C 25 3.8272 3.5306 3.2363 2.5530 3.3423 4.5567
C 26 3.8309 5.0734 3.2358 5.8137 6.9722 5.9718
C 27 4.1681 5.3325 3.2344 5.8275 7.0531 6.3937
C 28 4.6850 3.7288 5.8446 4.1350 3.3714 2.4978
P 7 N 8 N 9 C 10 F 11 F 12
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P 7 0.0000
N 8 4.7558 0.0000
N 9 4.1394 2.1640 0.0000
C 10 8.2257 5.3325 4.2296 0.0000
F 11 1.2471 5.9795 5.1628 9.0739 0.0000
F 12 1.2471 5.6710 5.3247 9.4567 1.2500 0.0000
F 13 1.2500 4.5372 4.5161 8.7360 2.1634 1.2471
F 14 1.2507 3.5444 3.2712 7.4863 2.4978 2.1625
F 15 1.2507 4.0195 3.0005 6.9965 2.1625 2.4978
F 16 1.2500 5.2701 4.1230 7.8823 1.2471 2.1634
C 17 8.8525 4.8954 4.7252 2.1634 9.8850 10.0059
C 18 4.7447 3.3470 1.2528 3.5017 5.5738 5.9856
C 19 5.8124 1.2526 3.3469 5.8275 7.0554 6.6071
C 20 3.8112 1.2491 2.6105 6.3937 5.0580 4.5848
C 21 2.8985 2.6073 1.2442 5.3850 3.9257 4.0971
C 22 9.4567 6.4973 5.4767 1.2471 10.2786 10.6914
C 23 10.0100 6.1460 5.8707 2.4978 11.0047 11.1835
C 24 2.8820 3.8252 2.0218 5.5080 3.5753 4.1246
C 25 4.1280 4.1653 2.0239 4.4689 4.7409 5.3665
C 26 5.7044 2.0250 4.1661 7.0605 6.9432 6.2890
C 27 4.5442 2.0228 3.8260 7.3552 5.7681 5.0580
C 28 10.2826 6.8482 6.1886 2.1625 11.1835 11.4963
F 13 F 14 F 15 F 16 C 17 C 18
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F 13 0.0000
F 14 1.2507 0.0000
F 15 2.1654 1.2500 0.0000
F 16 2.5000 2.1654 1.2507 0.0000
C 17 9.0739 7.8783 7.7241 8.8047 0.0000
C 18 5.3698 4.1280 3.5043 4.3948 4.5527 0.0000
C 19 5.4057 4.5679 5.1953 6.4398 4.9092 4.4514
C 20 3.3948 2.5610 3.3349 4.5442 6.1252 3.8609
C 21 3.3673 2.1183 1.7641 2.9306 5.9685 2.0209
C 22 9.9824 8.7324 8.2219 9.0739 2.5000 4.7189
C 23 10.2826 9.0739 8.8525 9.8891 1.2507 5.5465
C 24 3.7547 2.6324 1.6433 2.3747 6.5077 2.0237
C 25 4.9926 3.8338 2.8939 3.5043 5.7549 1.2507
C 26 5.0444 4.4670 5.3488 6.5390 6.1470 5.3700
C 27 3.8112 3.3349 4.3369 5.4681 6.7860 5.0786
C 28 10.6952 9.4567 9.0739 10.0100 2.1654 5.6156
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 2.0239 0.0000
C 21 3.8575 2.4271 0.0000
C 22 6.8857 7.5964 6.6284 0.0000
C 23 6.1300 7.3746 7.1136 2.1654 0.0000
C 24 5.0777 3.6596 1.2515 6.7048 7.5507 0.0000
C 25 5.3690 4.3550 2.0226 5.6156 6.6874 1.2509
C 26 1.2526 2.0228 4.3529 8.1339 7.3570 5.6041
C 27 2.0239 1.2500 3.6593 8.5139 8.0298 4.8730
C 28 7.0166 8.0298 7.3999 1.2507 1.2500 7.6364
C 25 C 26 C 27 C 28
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C 25 0.0000
C 26 6.1250 0.0000
C 27 5.6048 1.2491 0.0000
C 28 6.6280 8.2651 8.8146 0.0000
ATOMIC CHARGES
O 1 -0.0298352895
N 2 0.1347632479
C 3 0.5460334580
N 4 0.0198832597
N 5 -0.1220916692
C 6 0.1948196552
P 7 0.5288165694
N 8 -0.2124338814
N 9 -0.2124338814
C 10 0.1303187583
F 11 -0.2548027616
F 12 -0.2548027616
F 13 -0.2548027616
F 14 -0.2548027616
F 15 -0.2548027616
F 16 -0.2548027616
C 17 0.0290657964
C 18 0.1003685983
C 19 0.1003685983
C 20 0.1003685983
C 21 0.1003685983
C 22 0.0227859173
C 23 0.0019203645
C 24 0.0235048627
C 25 0.0235048627
C 26 0.0235048627
C 27 0.0235048627
C 28 0.0017104201
BOND ANGLES
5 10 6 Nar Car Car 107.710
10 6 2 Car Car Nar 108.072
24 25 18 C3 C3 C3 107.989
25 18 9 C3 C3 Nam 107.888
26 27 20 C3 C3 C3 108.072
27 20 8 C3 C3 Nam 108.072
22 28 23 Car Car Car 119.982
28 23 17 Car Car Car 119.982
6 10 5 Car Car Nar 107.710
10 5 4 Car Nar Nar 108.584
18 25 24 C3 C3 C3 107.989
25 24 21 C3 C3 C3 107.854
20 27 26 C3 C3 C3 108.072
27 26 19 C3 C3 C3 107.997
23 28 22 Car Car Car 119.982
28 22 10 Car Car Car 119.941
TORSION ANGLES
4 2 1 3 0.026
6 2 1 3 179.974
8 3 1 2 179.974
9 3 1 2 0.026
5 4 2 1 179.974
5 4 2 6 0.026
10 5 4 2 0.026
10 6 2 1 179.974
10 6 2 4 0.026
17 6 2 1 0.026
17 6 2 4 179.974
19 8 3 1 0.026
19 8 3 9 179.974
20 8 3 1 179.974
20 8 3 9 0.026
18 9 3 1 0.026
18 9 3 8 179.974
21 9 3 1 179.974
21 9 3 8 0.026
22 10 6 2 179.974
22 10 6 17 0.026
5 10 6 2 0.026
5 10 6 17 179.974
23 17 6 2 179.974
23 17 6 10 0.026
25 18 9 3 179.974
25 18 9 21 0.026
26 19 8 3 179.974
26 19 8 20 0.026
27 20 8 3 179.974
27 20 8 19 0.026
24 21 9 3 179.974
24 21 9 18 0.026
28 22 10 6 0.026
28 22 10 5 179.974
28 23 17 6 0.026
25 24 21 9 0.026
24 25 18 9 0.026
27 26 19 8 0.026
26 27 20 8 0.026
22 28 23 17 0.026
6 10 5 4 0.026
22 10 5 4 179.974
18 25 24 21 0.026
20 27 26 19 0.026
23 28 22 10 0.026
CHIRAL ATOMS
N 2 is chiral: counterclockwise
N 8 is chiral: counterclockwise
N 9 is chiral: counterclockwise
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