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88thunder新虫 (正式写手)
天才流浪
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[求助]
TOPOS40画出拓朴结构了，但无法给出拓朴符号？
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奇怪，我用TOPOS40画出了拓朴结构，但系统无法分析拓朴符号？请高手赐教！！ 附件里有我的画的拓朴图 这是结果 ####################################### 2:C42 H38 Cd3 N4 O14/clusters at ring>6 ####################################### Structure consists of molecules (ZD1). The composition of molecule is C6H6N Structure consists of molecules (ZD2). The composition of molecule is C6H6N Structure consists of molecules (ZE1). The composition of molecule is C6H4 Structure consists of molecules (ZE2). The composition of molecule is C6H4 Structure consists of molecules (ZE3). The composition of molecule is C6H4 Structure consists of molecules (ZF1). The composition of molecule is C12H14N2O14Cd3 Structure consists of molecules (ZF2). The composition of molecule is C12H14N2O14Cd3 Topology for ZD1 -------------------- Atom ZD1 links by bridge ligands and has Common vertex with R(A-A) f Total SA ZD 2 0.2893 0.3097 0.5541 ( 0 0 0) 3.950A 1 58.98 ZF 1 0.0000 0.3360 0.2500 ( 0 0 0) 7.321A 1 41.02 Topology for ZD2 -------------------- Atom ZD2 links by bridge ligands and has Common vertex with R(A-A) f Total SA ZD 1 0.1641 0.3296 0.4502 ( 0 0 0) 3.950A 1 58.49 ZF 2 0.5000 0.4015 0.7500 ( 1 1 1) 7.371A 1 41.51 Topology for ZE1 -------------------- Atom ZE1 links by bridge ligands and has Common vertex with R(A-A) f Total SA ZF 1 1.0000 0.3360 0.2500 ( 1 0 0) 5.926A 1 49.88 ZF 2 0.5000 -0.4015 0.2500 ( 0-1 0) 6.515A 1 50.12 Topology for ZE2 -------------------- Atom ZE2 links by bridge ligands and has Common vertex with R(A-A) f Total SA ZF 1 0.0000 0.3360 0.2500 ( 0 0 0) 4.590A 1 49.68 ZF 2 0.5000 0.5985 0.2500 ( 0 0 0) 4.676A 1 50.32 Topology for ZE3 -------------------- Atom ZE3 links by bridge ligands and has Common vertex with R(A-A) f Total SA ZF 2 0.5000 0.5985 0.2500 ( 0 0 0) 5.927A 1 50.02 ZF 1 0.0000 1.3360 0.2500 ( 0 1 0) 6.569A 1 49.98 Topology for ZF1 -------------------- Atom ZF1 links by bridge ligands and has Common vertex with R(A-A) f Total SA ZE 2 0.2479 0.4626 0.2496 ( 0 0 0) 4.590A 1 14.19 ZE 2 -0.2479 0.4626 0.2504 ( 0 0 0) 4.590A 1 14.19 ZE 1 -0.2291 0.0695 0.3167 (-1 0 0) 5.926A 1 14.17 ZE 1 0.2291 0.0695 0.1833 ( 1 0 0) 5.926A 1 14.17 ZE 3 0.2770 -0.1294 0.3194 ( 0-1 0) 6.569A 1 14.25 ZE 3 -0.2770 -0.1294 0.1806 ( 0-1 0) 6.569A 1 14.25 ZD 1 0.1641 0.3296 0.4502 ( 0 0 0) 7.321A 1 7.39 ZD 1 -0.1641 0.3296 0.0498 ( 0 0 0) 7.321A 1 7.39 Topology for ZF2 -------------------- Atom ZF2 links by bridge ligands and has Common vertex with R(A-A) f Total SA ZE 2 0.7521 0.4626 0.2504 ( 1 0 0) 4.676A 1 14.21 ZE 2 0.2479 0.4626 0.2496 ( 0 0 0) 4.676A 1 14.21 ZE 3 0.2770 0.8706 0.3194 ( 0 0 0) 5.927A 1 13.80 ZE 3 0.7230 0.8706 0.1806 ( 1 0 0) 5.927A 1 13.80 ZE 1 0.7709 1.0695 0.3167 ( 0 1 0) 6.515A 1 14.56 ZE 1 0.2291 1.0695 0.1833 ( 1 1 0) 6.515A 1 14.56 ZD 2 0.7107 0.6903 0.4459 ( 1 1 1) 7.371A 1 7.43 ZD 2 0.2893 0.6903 0.0541 ( 0 1-1) 7.371A 1 7.43 ------------------------- Structural group analysis ------------------------- ------------------------- Structural group No 1 ------------------------- Structure consists of 3D framework with ZFZE3ZD2 Elapsed time: 2.45 sec. |
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8楼2015-08-09 13:41:35