Accuracy
ca(ii)(h2o)6(2plus) (bihniq) r
2753 Ca(II)(H2O)6(2+) (BIHNIQ) (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=2 PM7
Ca(II)(H2O)6(2+) (BIHNIQ)
<Ca-O> GR=CCDC
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.32211800 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.25541301 +1 89.9025822 +1 0.0000000 +0 1 2 0
O 2.25612392 +1 91.1255135 +1 90.0321970 +1 1 2 3
H 0.97794655 +1 128.3591607 +1 -3.5358968 +1 2 1 3
H 0.97792853 +1 128.1760108 +1 178.9265057 +1 4 1 2
H 0.97784909 +1 128.1753577 +1 -176.5075147 +1 2 1 5
H 0.97784614 +1 128.3811361 +1 94.2469102 +1 3 1 2
H 0.97797302 +1 128.2318052 +1 177.7499280 +1 3 1 8
H 0.97786658 +1 128.4988238 +1 179.9444817 +1 4 1 6
O 2.25642032 +1 89.8484925 +1 -179.3097939 +1 1 4 2
H 0.97787979 +1 128.2526615 +1 178.9676968 +1 11 1 3
H 0.97783491 +1 128.4086366 +1 179.9198690 +1 11 1 12
O 2.25607989 +1 89.3379099 +1 0.0036561 +1 1 2 7
H 0.97784681 +1 128.1614007 +1 90.2318695 +1 14 1 2
H 0.97772035 +1 128.4557255 +1 179.5299325 +1 14 1 15
O 2.25527243 +1 89.5448979 +1 89.8290425 +1 1 2 14
H 0.97789353 +1 128.1726590 +1 1.8861448 +1 17 1 2
H 0.97763663 +1 128.4054565 +1 179.4095193 +1 17 1 18