Accuracy
Nonactin-potassium (NONKCS) r
2696 Nonactin-potassium thiocyanate (NONKCS) (Geo)
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REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
CHARGE=1 PM7
Nonactin-potassium thiocyanate (NONKCS)
<K-O> <K-O'><> <K-O"> GR=CCDC
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.85722700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.73434500 +1 67.4238585 +1 0.0000000 +0 1 2 0
O 2.79985075 +1 157.5928207 +1 120.7440462 +1 1 2 3
O -0.69293850 +1 -2.7664685 +1 1.1350281 +1 0 0 0
O -0.48789022 +1 -0.7779785 +1 3.9363321 +1 0 0 0
O 1.12090290 +1 0.4168389 +1 2.9378704 +1 0 0 0
O 0.31151380 +1 -2.3555003 +1 -2.0455521 +1 0 0 0
O -1.65311188 +1 1.9598050 +1 1.7658691 +1 0 0 0
O -3.77686519 +1 1.3522944 +1 -0.9439473 +1 0 0 0
O 2.17649265 +1 -3.1756308 +1 -1.1149769 +1 0 0 0
O -0.62220536 +1 0.9913933 +1 -2.8562959 +1 0 0 0
C 0.16394993 +1 -4.2362355 +1 -0.5071565 +1 0 0 0
C -1.12512878 +1 -3.6490795 +1 0.0953619 +1 0 0 0
C -1.61916682 +1 -2.7876297 +1 2.2267239 +1 0 0 0
C -0.81267341 +1 -3.0597146 +1 3.4988610 +1 0 0 0
C 0.26312305 +1 -1.9944066 +1 3.7137456 +1 0 0 0
C -0.15796341 +1 2.1741191 +1 5.1761511 +1 0 0 0
C -1.40343583 +1 3.9288200 +1 3.0608810 +1 0 0 0
C -0.78402602 +1 1.5616020 +1 3.9254604 +1 0 0 0
C -2.06616812 +1 4.3219644 +1 1.7326194 +1 0 0 0
C -5.52955959 +1 0.7903305 +1 0.5494169 +1 0 0 0
C -0.13421311 +1 -5.3945929 +1 -1.4557197 +1 0 0 0
C -2.04908432 +1 -4.6763014 +1 0.7624426 +1 0 0 0
C -2.65156146 +1 -3.8925435 +1 1.9369417 +1 0 0 0
C 1.09187530 +1 -2.2406960 +1 4.9660137 +1 0 0 0
C -0.79929740 +1 2.5531777 +1 2.7490261 +1 0 0 0
C -2.34577461 +1 2.9769150 +1 1.0348842 +1 0 0 0
C -3.83171200 +1 2.6095366 +1 1.0493692 +1 0 0 0
C -4.07065663 +1 1.2161460 +1 0.4685832 +1 0 0 0
C 0.84568724 +1 -3.1582272 +1 -1.3142980 +1 0 0 0
C -3.06164842 +1 0.3855238 +1 -1.5360513 +1 0 0 0
C 2.98279963 +1 -2.2337932 +1 -1.8579955 +1 0 0 0
C -1.56500124 +1 0.1196663 +1 -3.4851585 +1 0 0 0
C 0.46082390 +1 1.2923916 +1 -3.7385235 +1 0 0 0
C 2.01893180 +1 2.6184930 +1 -0.7268916 +1 0 0 0
C 3.41157933 +1 1.1343125 +1 0.6791047 +1 0 0 0
C 3.53998677 +1 -1.2006482 +1 0.3853912 +1 0 0 0
C -2.94711987 +1 0.6161669 +1 -3.0232869 +1 0 0 0
C 3.50770325 +1 -2.9710805 +1 -3.0811897 +1 0 0 0
C 4.09795172 +1 -1.8455552 +1 -0.8853347 +1 0 0 0
C -1.31818682 +1 0.2229859 +1 -4.9954676 +1 0 0 0
C 0.53850775 +1 2.8175385 +1 -3.8620867 +1 0 0 0
C 0.16665569 +1 0.6052272 +1 -5.0832171 +1 0 0 0
C 3.43974791 +1 2.2710499 +1 -0.3577696 +1 0 0 0
O 1.93848765 +1 3.0653618 +1 -1.9856696 +1 0 0 0
C 4.79535092 +1 0.7126979 +1 1.1869818 +1 0 0 0
C 4.65141279 +1 -0.8031418 +1 1.3726613 +1 0 0 0
C -4.07241714 +1 -0.1637963 +1 -3.6979854 +1 0 0 0
C 0.64311941 +1 3.4779957 +1 -2.4871772 +1 0 0 0
C 4.08380173 +1 3.5291472 +1 0.2196427 +1 0 0 0
C 0.69024406 +1 4.9961731 +1 -2.5629947 +1 0 0 0
C 0.06909012 +1 0.3786095 +1 3.5358467 +1 0 0 0
H 0.85696968 +1 2.5487253 +1 4.9836430 +1 0 0 0
H -0.08890230 +1 1.4404385 +1 5.9920590 +1 0 0 0
H -0.75299030 +1 3.0146423 +1 5.5557095 +1 0 0 0
H -5.67926056 +1 -0.2038259 +1 0.1090771 +1 0 0 0
H -5.87753018 +1 0.7465376 +1 1.5885042 +1 0 0 0
H -6.18480596 +1 1.4847300 +1 0.0066056 +1 0 0 0
H 0.78183045 +1 -5.7723383 +1 -1.9313897 +1 0 0 0
H -0.58855439 +1 -6.2430107 +1 -0.9273213 +1 0 0 0
H -0.82440174 +1 -5.0988825 +1 -2.2582643 +1 0 0 0
H 1.84858060 +1 -1.4560440 +1 5.0999788 +1 0 0 0
H 1.61863295 +1 -3.2011280 +1 4.9181434 +1 0 0 0
H 0.46825534 +1 -2.2464407 +1 5.8696239 +1 0 0 0
H 4.22621779 +1 -2.3617153 +1 -3.6418578 +1 0 0 0
H 4.00978516 +1 -3.9079091 +1 -2.8042562 +1 0 0 0
H 2.69166829 +1 -3.2347888 +1 -3.7668907 +1 0 0 0
H -4.06284987 +1 -0.0239246 +1 -4.7870303 +1 0 0 0
H -3.99451813 +1 -1.2431240 +1 -3.5064293 +1 0 0 0
H -5.05957058 +1 0.1655881 +1 -3.3433890 +1 0 0 0
H 5.12933951 +1 3.3523065 +1 0.5044350 +1 0 0 0
H 3.55698712 +1 3.8860860 +1 1.1156733 +1 0 0 0
H 4.08784979 +1 4.3501260 +1 -0.5116807 +1 0 0 0
H 1.54205979 +1 5.3473951 +1 -3.1611255 +1 0 0 0
H -0.22344306 +1 5.4031358 +1 -3.0136365 +1 0 0 0
H 0.79372261 +1 5.4419165 +1 -1.5651533 +1 0 0 0
H 0.83519040 +1 -4.5797499 +1 0.3228739 +1 0 0 0
H -1.67972237 +1 -3.0223509 +1 -0.6446900 +1 0 0 0
H -2.07900666 +1 -1.7761629 +1 2.2424592 +1 0 0 0
H -0.33121568 +1 -4.0558845 +1 3.4399108 +1 0 0 0
H -1.49715359 +1 -3.0919086 +1 4.3701811 +1 0 0 0
H 0.90726386 +1 -1.8793980 +1 2.8130837 +1 0 0 0
H -0.63944104 +1 4.6554233 +1 3.3776447 +1 0 0 0
H -2.14713701 +1 3.8763551 +1 3.8741349 +1 0 0 0
H -1.83280433 +1 1.2287771 +1 4.1404231 +1 0 0 0
H -1.39307318 +1 4.9488348 +1 1.1221938 +1 0 0 0
H -2.97866261 +1 4.9174179 +1 1.8888127 +1 0 0 0
H -1.49163500 +1 -5.5588079 +1 1.1208519 +1 0 0 0
H -2.82066336 +1 -5.0504840 +1 0.0717390 +1 0 0 0
H -3.62908339 +1 -3.4565471 +1 1.6656328 +1 0 0 0
H -2.83891387 +1 -4.5386612 +1 2.8085581 +1 0 0 0
H 0.20993671 +1 2.6543269 +1 2.2808433 +1 0 0 0
H -1.92537101 +1 2.9427036 +1 0.0074473 +1 0 0 0
H -4.40574236 +1 3.3658407 +1 0.4771727 +1 0 0 0
H -4.21952140 +1 2.6409496 +1 2.0875082 +1 0 0 0
H -3.39559896 +1 0.4605532 +1 0.9316313 +1 0 0 0
H 2.36798464 +1 -1.3517919 +1 -2.1451824 +1 0 0 0
H -1.34601241 +1 -0.9078214 +1 -3.1034636 +1 0 0 0
H 1.36194638 +1 0.8785578 +1 -3.2383782 +1 0 0 0
H 2.72001874 +1 1.3647311 +1 1.5265240 +1 0 0 0
H 2.76514044 +1 -1.8386826 +1 0.8619474 +1 0 0 0
H -3.04429366 +1 1.7095027 +1 -3.2481412 +1 0 0 0
H 4.79717598 +1 -1.1506668 +1 -1.3908096 +1 0 0 0
H 4.69116839 +1 -2.7418057 +1 -0.6116261 +1 0 0 0
H -1.53298441 +1 -0.7250997 +1 -5.5142859 +1 0 0 0
H -1.95467930 +1 0.9904467 +1 -5.4675321 +1 0 0 0
H 1.40936413 +1 3.0946920 +1 -4.4892237 +1 0 0 0
H -0.35923729 +1 3.2041966 +1 -4.3837048 +1 0 0 0
H 0.37584322 +1 1.2537588 +1 -5.9477650 +1 0 0 0
H 0.79832175 +1 -0.2914227 +1 -5.2138943 +1 0 0 0
H 3.99819138 +1 1.9336249 +1 -1.2687618 +1 0 0 0
H 5.59367739 +1 0.9509011 +1 0.4634761 +1 0 0 0
H 5.06257015 +1 1.2227357 +1 2.1267310 +1 0 0 0
H 5.59789350 +1 -1.3338348 +1 1.1874073 +1 0 0 0
H 4.36118914 +1 -1.0497680 +1 2.4099970 +1 0 0 0
H -0.16296002 +1 3.1243518 +1 -1.8042029 +1 0 0 0