加H不合理？如何限制啊，用什么命令呢？我刚刚算入门... 重新解析后checkcif，错误变了 PLAT415_ALERT_2_A Short Inter D-H..H-X H1'A ..H6 . 1.75 Ang. 2-x,1/2+y,-z = 2_755 Check Short inter D-H..H-X contact. This might be a di-hydrogen bond of the type B-H..H-O. See: Crabtree et al. Acc. Chem. Res. 1996, 29, 348-354. PLAT415_ALERT_2_A Short Inter D-H..H-X H3' ..H5 . 1.39 Ang. 1+x,1+y,z = 1_665 Check Potential hydrogen bond donors are checked for the presence of suitable acceptors using commonly used (Jeffrey) H-bond criteria. As a general rule there should be an acceptor for each donor. Exceptions are very rare for O-H and more common for -NH and -NH2. A common error is an -OH on a calculated position pointing in the wrong direction.查看更多
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