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海色草蝶

铜虫 (小有名气)

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虫号: 2369080
注册: 2013-03-22
性别: MM
专业: 配位化学

[求助] 求高人指点这些A类错误该如何解决已有1人参与

PLAT211_ALERT_2_A ADP of Atom C40    is N.P.D. or (nearly) 2D ...    Please Check
PLAT213_ALERT_2_A Atom N1             has ADP max/min Ratio .....       6.3 prolat
PLAT213_ALERT_2_A Atom N3             has ADP max/min Ratio .....    10.8 prolat
PLAT222_ALERT_3_A Large Non-Solvent  H    Uiso(max)/Uiso(min) ...    10.0 Ratio
PLAT234_ALERT_4_A Large Hirshfeld Difference O18 --  C39    ..    0.54 Ang.
And 2 other PLAT234 Alerts
PLAT234_ALERT_4_A Large Hirshfeld Difference N1    --  C31    ..    0.55 Ang.
PLAT234_ALERT_4_A Large Hirshfeld Difference N1    --  C33    ..    0.46 Ang.

PLAT241_ALERT_2_A High    Ueq as Compared to Neighbors for .....       N1 Check
PLAT241_ALERT_2_A High    Ueq as Compared to Neighbors for .....       N3 Check
Alert level B
PLAT043_ALERT_1_B Calculated and Reported Mol. Weight Differ by ..    18.60 Check
PLAT220_ALERT_2_B Large Non-Solvent  C    Ueq(max)/Ueq(min) Range    10.0 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for O17 --  C31    ..    10.0 su
And 2 other PLAT230 Alerts
PLAT230_ALERT_2_B Hirshfeld Test Diff for N1    --  C34    ..    11.7 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for N3    --  C40    ..       9.5 su

PLAT242_ALERT_2_B Low    Ueq as Compared to Neighbors for .....       O18 Check
And 2 other PLAT242 Alerts
PLAT242_ALERT_2_B Low    Ueq as Compared to Neighbors for .....       C31 Check
PLAT242_ALERT_2_B Low    Ueq as Compared to Neighbors for .....       C39 Check

PLAT430_ALERT_2_B Short Inter D...A Contact  O13 ..  O16    ..    2.72 Ang.
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .       195 Ang3
其中第一个我尝试了ISOR 0.1 0.2 C40，还是没有解决。求高人指点，麻烦尽量详细点。

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