added BEN cif file

Acellera · Jun 11, 2024 · e87e8a1 · e87e8a1
1 parent 7c7e6a4
commit e87e8a1
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/building-protein-ligand/BEN.cif b/building-protein-ligand/BEN.cif
@@ -3,7 +3,7 @@ data_BEN
 #
 _chem_comp.id                  BEN
 _chem_comp.type                NON-POLYMER
-_chem_comp.pdbx_formal_charge  0
+_chem_comp.pdbx_formal_charge  1
 ##
 loop_
 _chem_comp_atom.comp_id
@@ -26,7 +26,7 @@ BEN  C5  ca  C  0   -0.116  -1.280  14.294  19.039  -1.280  14.294  19.039
 BEN  C6  ca  C  0   -0.082  -1.598  13.607  17.856  -1.598  13.607  17.856  
 BEN  C7  ce  C  0   0.5224  -2.162  13.587  15.396  -2.162  13.587  15.396  
 BEN  N1  nv  N  0  -0.4611  -3.031  14.182  14.483  -3.031  14.182  14.483  
-BEN  N2  nv  N  0  -0.4611  -1.605  12.330  15.167  -1.605  12.330  15.167  
+BEN  N2  nv  N  1  -0.4611  -1.605  12.330  15.167  -1.605  12.330  15.167  
 BEN  H1  ha  H  0    0.149  -1.867  16.298  15.754  -1.867  16.298  15.754  
 BEN  H2  ha  H  0     0.17  -1.309  17.489  17.846  -1.309  17.489  17.846  
 BEN  H3  ha  H  0     0.17  -0.928  16.222  19.952  -0.928  16.222  19.952