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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-H4B1        0.840    1.975   150.13    2.736    O2 [ x, -y+1/2, z-1/2 ]
O4-H4B1        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 ]
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loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag  
N2 H2A N1  .    0.86 2.27 2.651(2) 107  yes
N2 H2A O2 2_555 0.86 2.43 3.067(2) 132  yes
N3 H3A O2 1_565 0.86 2.06 2.832(2) 150  yes
C8 H8B N1 2_555 0.97 2.54 3.500(3) 169  yes
C10 H10B O1 3_566 0.97 2.54 3.464(3) 159  yes
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ÎÒÔÚinsÖÐ×öÁË
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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loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
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454106649

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ÒÐÃÅ»ØÊ×(½ð±Ò+3): 2010-12-19 08:44:20
ÒÐÃÅ»ØÊ×(½ð±Ò+3): 2010-12-23 09:42:06
ÒýÓûØÌû:
Originally posted by ÒÐÃÅ»ØÊ× at 2010-12-18 20:52:54:
ÎҵĽṹlstÎļþÖеÄÇâ¼üΪ

Hydrogen bonds with  H..A < r(A) + 2.000 Angstroms  and   110 deg.

D-H           d(D-H)   d(H..A)   
O4-H4B1        0.840  ...

Çâ¼ü¾àÀëºÏÊÊ£¬µ«ÊÇÄã×öÇâ¼üʱºòO2¶Ô³Æ²Ù×÷д´íÁË£¬Br1ûд¶Ô³Æ²Ù×÷¡£¶Ô³Æ²Ù×÷ÊÇA¡ª¡ªH  ¡£¡£¡£¡£¡£¡£¡£¡£  B[X Y Z],ÕâÐÐÖÐÖÐÀ¨ºÅÀïÃæµÄ£¡
2Â¥2010-12-18 22:02:01
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fanghua3062

Ìú¸Ëľ³æ (СÓÐÃûÆø)


ÒÐÃÅ»ØÊ×(½ð±Ò+3): 2010-12-19 08:46:51
ÒÐÃÅ»ØÊ×(½ð±Ò+3): 2010-12-23 09:42:15
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eqiv $1 x, -y+1/2, z-1/2
eqiv $2 x, -y+1/2, z-1/2
eqiv $3 -x+1, y+1/2, -z+1/2
htab O4 O2_$1
htab O4 Br1_$2
htab O4 Br1_$3
3Â¥2010-12-18 22:40:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÒÐÃÅ»ØÊ×

½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by 454106649 at 2010-12-18 22:02:01:

Çâ¼ü¾àÀëºÏÊÊ£¬µ«ÊÇÄã×öÇâ¼üʱºòO2¶Ô³Æ²Ù×÷д´íÁË£¬Br1ûд¶Ô³Æ²Ù×÷¡£¶Ô³Æ²Ù×÷ÊÇA¡ª¡ªH  ¡£¡£¡£¡£¡£¡£¡£¡£  B[X Y Z],ÕâÐÐÖÐÖÐÀ¨ºÅÀïÃæµÄ£¡

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4Â¥2010-12-19 08:46:26
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ÒÐÃÅ»ØÊ×

½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by fanghua3062 at 2010-12-18 22:40:27:
µ½insÎļþÖмÓÈëÈçÏÂÃüÁ²¢½«ÄãÔ­À´µÄ¼ÓÇâ¼üÃüÁîɾ³ý£¬¾«ÐÞÊÔһϡ£
eqiv $1 x, -y+1/2, z-1/2
eqiv $2 x, -y+1/2, z-1/2
eqiv $3 -x+1, y+1/2, -z+1/2
htab O4 O2_$1
htab O4 Br1_$2
htab O4 Br1_$3

ллÄ㣡°´ÕÕÄãµÄ°ïÖúÎÒ½â¾öÁËÕâ¸öÎÊÌâ¡£
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5Â¥2010-12-19 08:52:10
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fanghua3062

Ìú¸Ëľ³æ (СÓÐÃûÆø)


ÒÐÃÅ»ØÊ×(½ð±Ò+2): 2010-12-19 11:32:19
ÒÐÃÅ»ØÊ×(½ð±Ò+3): 2010-12-23 09:42:35
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6Â¥2010-12-19 09:13:54
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