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2Â¥2010-12-18 00:46:50
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ÒÐÃÅ»ØÊ×(½ð±Ò+3): 2010-12-18 20:23:51
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Originally posted by ÒÐÃÅ»ØÊ× at 2010-12-17 17:45:47:
ÎÒ½â½á¹¹Ê±ÔÚlstÎļþÖÐÓÐÇâ¼ü£¬µ«ÊÇÎÒµÄCIFÖÐûÓÐÇâ¼üµÄÁÐ±í£¬·¢ÎÄÕÂÓ¦¸ÃÒªÕâ¸öÊý¾Ý°É¡£ÎÒÏëÎÊÎÊÔõôÑùÔÚCIFÎļþÖвúÉúÇâ¼üÁÐ±í¡£Ð»Ð»¸÷λ³æÓÑ¡£

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    eqiv  $1   .......
    htab A1  A2_$1)
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3Â¥2010-12-18 08:29:49
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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 ]

ÎÒÔÚinsÖмÓÉÏÁË
htab O4 Br1
htab O4 O2_$1
eqiv $1 x -1/2-Y -1/2+Z
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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 **
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4Â¥2010-12-18 20:22:06
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ÒÐÃÅ»ØÊ×(½ð±Ò+2): 2010-12-19 08:55:51
ÒýÓûØÌû:
Originally posted by ÒÐÃÅ»ØÊ× at 2010-12-18 20:22:06:
ÎÒÔÚlstÎļþÖÐ

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   1 ...

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5Â¥2010-12-18 21:57:28
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fanghua3062

Ìú¸Ëľ³æ (СÓÐÃûÆø)


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ÒÐÃÅ»ØÊ×(½ð±Ò+2): 2010-12-19 08:56:04
µ½insÎļþÖмÓÈë
eqiv $2 x, -y+1/2, z-1/2
eqiv $3 -x+1, y+1/2, -z+1/2
htab O4 Br1_$2
htab O4 Br1_$3
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6Â¥2010-12-18 22:36:58
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