Accuracy
mn2(ac)4r
3304 Mn2(Ac)4 (Geo)
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REF: Protein Data Bank, Research Collaboratory for Structural Bioinformatics, The San Diego Supercomputer Center, San Diego, CA, 2001.
QUINTET UHF RELSCF=10 PM7
Mn2(Ac)4
<Mn-Mn> GR=PDB GWT=2
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Mn 3.31462800 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 5.19246691 +1 0.2880257 +1 0.0000000 +0 0 0 0
O 4.18031013 +1 -1.5571079 +1 0.6681406 +1 0 0 0
C 1.34970161 +1 3.1360403 +1 0.4020793 +1 0 0 0
C 1.78797565 +1 1.7376292 +1 0.1023741 +1 0 0 0
O 2.61199591 +1 1.5299614 +1 -0.8888358 +1 0 0 0
O 1.60645707 +1 0.7142283 +1 0.9226950 +1 0 0 0
C -3.34043416 +1 -0.5439245 +1 1.5190133 +1 0 0 0
C -2.03117156 +1 -0.2720384 +1 0.8701980 +1 0 0 0
O -1.10140652 +1 0.4264709 +1 1.4716300 +1 0 0 0
O -1.75347714 +1 -0.6868749 +1 -0.3274233 +1 0 0 0
C 1.64131620 +1 -1.2951564 +1 -3.0911468 +1 0 0 0
C 1.17379685 +1 -0.6197545 +1 -1.8510650 +1 0 0 0
O 1.54796720 +1 -1.0107637 +1 -0.6377671 +1 0 0 0
O 0.29402084 +1 0.3234871 +1 -1.8668922 +1 0 0 0
H 7.31259026 +1 -0.6950303 +1 1.2199554 +1 0 0 0
H 7.07603465 +1 -1.9930340 +1 0.0304768 +1 0 0 0
H 6.51513275 +1 -2.2206988 +1 1.7015223 +1 0 0 0
H 2.23060638 +1 3.7943007 +1 0.5015467 +1 0 0 0
H 0.73449967 +1 3.5431613 +1 -0.4184694 +1 0 0 0
H 0.76419906 +1 3.2006353 +1 1.3333206 +1 0 0 0
H -3.51677365 +1 -1.6297833 +1 1.6024431 +1 0 0 0
H -3.39241298 +1 -0.1127580 +1 2.5310385 +1 0 0 0
H -4.16903531 +1 -0.1254816 +1 0.9246325 +1 0 0 0
H 2.30611785 +1 -0.6309407 +1 -3.6707964 +1 0 0 0
H 2.19982392 +1 -2.2191834 +1 -2.8684609 +1 0 0 0
H 0.78787271 +1 -1.5542793 +1 -3.7406705 +1 0 0 0
C 6.61251347 +1 -1.4804990 +1 0.8905379 +1 0 0 0
C 5.29535172 +1 -0.9086213 +1 0.5143139 +1 0 0 0