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我在lst文件中
Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg.
D-H d(D-H) d(H..A)
O4-H4B 0.840 1.975 150.13 2.736 O2 [ x, -y+1/2, z-1/2 ]
O4-H4B 0.840 3.118 132.66 3.739 Br1 [ x, -y+1/2, z-1/2 ]
O4-H4B2 0.885 2.510 166.70 3.378 Br1 [ -x+1, y+1/2, -z+1/2 ]
我在ins中加上了
htab O4 Br1
htab O4 O2_$1
eqiv $1 x -1/2-Y -1/2+Z
精修以后，在lst中有了
Specified hydrogen bonds (with esds except fixed and riding H)
D-H H...A D...A <(DHA)
** No suitable H-bond found for O4...Br1 = 3.190(4) A **
** No suitable H-bond found for O4...O2_$1 = 12.189(6) A **
这是怎么回事， |
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