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[求助]
小弟不才，求大神们解决以下CIF问题
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请大神帮忙实际解答一下下面这几类问题，谢谢 Alert level A PLAT722_ALERT_1_A Angle Calc 113.00, Rep 109.50 Dev... 3.50 Deg. C39 -C38 -H38B 1.555 1.555 1.555 # 145 ________________________________________ Alert level B PLAT093_ALERT_1_B No su's on H-atoms, but refinement reported as . mixed PLAT722_ALERT_1_B Angle Calc 111.00, Rep 114(10) Dev... 3.00 Deg. C40 -C39 -C38 1.555 1.555 1.555 # 149 PLAT722_ALERT_1_B Angle Calc 117.00, Rep 119.80 Dev... 2.80 Deg. C39' -C44' -H44' 1.555 1.555 1.555 # 187 ________________________________________ Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O3 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0101 Ang PLAT722_ALERT_1_C Angle Calc 122.00, Rep 120.10 Dev... 1.90 Deg. C39 -C40 -H40 1.555 1.555 1.555 # 151 PLAT722_ALERT_1_C Angle Calc 119.00, Rep 120.30 Dev... 1.30 Deg. C39' -C40' -H40' 1.555 1.555 1.555 # 175 PLAT723_ALERT_1_C Torsion Calc -116.00, Rep -112(14) Dev... 4.00 Sigma O4 -C38 -C39 -C44 1.555 1.555 1.555 1.555 113 PLAT723_ALERT_1_C Torsion Calc 4.00, Rep -1(17) Dev... 5.00 Sigma C44 -C39 -C40 -C41 1.555 1.555 1.555 1.555 115 PLAT723_ALERT_1_C Torsion Calc -2.00, Rep 4(18) Dev... 6.00 Sigma C40 -C39 -C44 -C43 1.555 1.555 1.555 1.555 120 PLAT723_ALERT_1_C Torsion Calc 1.00, Rep -1(16) Dev... 2.00 Sigma C44'-C39'-C40'-C41' 1.555 1.555 1.555 1.555 127 PLAT723_ALERT_1_C Torsion Calc 3.00, Rep 5(16) Dev... 2.00 Sigma C40'-C39'-C44'-C43' 1.555 1.555 1.555 1.555 132 ________________________________________ Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C39' PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 13 Perc. PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3 N3 -CU1 -N1 -C1 -93.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 N3 -CU1 -N1 -C8 91.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 N1 -CU1 -N3 -C23 -118.00 3.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 12 N1 -CU1 -N3 -C30 72.00 4.00 1.555 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 20 C38' -O4 -C38 1.555 1.555 1.555 35.80 Deg. 小弟再次感谢各位大神了 |
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