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Éó¸åÈËÒâ¼ûÔ­Îĸ½ÉÏ£º"1. I have asked you to refine ALL N- and O-bonded hydrogens. You did not do this for phenolic group, and now it has a very suspicious artificial conformation with H atom in the  plane of the benzene ring despite making H-bond with N atom which is far outside of the ring plane. Please, refine the phenolic H the same way you treated NH group and water  molecule. It will require change of Fig. 1, I guess."

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8Â¥: Originally posted by gy at 2012-08-25 16:29:56
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h1o    2   0.5286  0.3839  0.1391  11.00000  -1.2
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5Â¥: Originally posted by yinxueyue at 2012-08-23 16:22:17
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6Â¥: Originally posted by gy at 2012-08-23 17:21:40
http://dl.vmall.com/c0ptkbv5cg...

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7Â¥: Originally posted by yinxueyue at 2012-08-25 12:15:19
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