%VERSION  VERSION_STAMP = V0001.000  DATE = 05/02/07  10:16:11                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
pentanal                                                                        
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
      16       5      10       5      23       4      33       5       0       0
      76       1       5       4       5       5       8      10       5       0
       0       0       0       0       0       0       0       0      16       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
C1  C2  C3  C4  C5  O1  H1  H2  H3  H4  H5  H6  H7  H8  H9  H10 
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
  1.02591549E+01 -1.68738498E+00 -3.62259324E+00 -1.44685062E+00 -1.38125034E+00
 -9.55395189E+00 -1.98623070E-01  6.06802590E-01  6.48713880E-01  6.46891650E-01
  1.21724964E+00  1.19356065E+00  6.68758410E-01  6.70580640E-01  9.67604130E-01
  1.00951542E+00
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01  1.20100000E+01
  1.60000000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.00800000E+00
  1.00800000E+00
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       2       2       2       2       3       4       5       5       5
       5       5       5       5       5       5
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
       9      10      10      10      11       3       2       4       3       2
       3       2       3       2       1       1
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       4       7      11       2       3       5       8      12
       4       5       6       9      13       7       8       9      10      14
      11      12      13      14      15
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
<0> 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  3.28300000E+02  6.48000000E+02  3.48600000E+02  3.03100000E+02  3.37300000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.50800000E+00  1.21400000E+00  1.08400000E+00  1.53500000E+00  1.09200000E+00
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 
  6.38000000E+01  4.72000000E+01  6.32000000E+01  4.64000000E+01  6.80000000E+01
  4.38000000E+01  5.54000000E+01  3.94000000E+01
%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 
  1.92911325E+00  1.91427794E+00  1.93085858E+00  1.92073567E+00  2.14867576E+00
  2.22581935E+00  2.09439600E+00  1.89106506E+00
%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 
  1.55555556E-01  2.00000000E-01  2.50000000E-01  1.80000000E-01  1.60000000E-01
  0.00000000E+00  8.00000000E-01  8.00000000E-02  1.50000000E-01  1.05000000E+01
%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 
  3.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
  2.00000000E+00  1.00000000E+00  3.00000000E+00  3.00000000E+00  2.00000000E+00
%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00
  3.14159400E+00  0.00000000E+00  3.14159400E+00  0.00000000E+00  3.14159400E+00
%FLAG SOLTY                                                                     
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  8.19971662E+05  9.24822270E+05  1.04308023E+06  5.74393458E+05  6.47841731E+05
  3.79876399E+05  6.37148278E+04  7.18621074E+04  3.93690817E+04  3.76169105E+03
  8.61541883E+04  9.71708117E+04  5.44261042E+04  5.34045360E+03  7.51607703E+03
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  5.31102864E+02  5.99015525E+02  6.75612247E+02  5.55666448E+02  6.26720080E+02
  5.64885984E+02  9.56748258E+01  1.07908863E+02  9.40124296E+01  1.50233639E+01
  1.12529845E+02  1.26919150E+02  1.11805549E+02  1.81057616E+01  2.17257828E+01
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
       0      18       3       3      21       5       3      24       5       3
      27       5       6      30       5       6      33       5       9      36
       5       9      39       5      12      42       5      12      45       5
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
       0       6       1       0      15       2       3       9       4       6
      12       4       9      12       4
%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   
       0       6      30       2       0       6      33       2       3       9
      36       4       3       9      39       4       6       0      18       6
       6      12      42       4       6      12      45       4       9       3
      21       4       9       3      24       4       9       3      27       4
       9      12      42       4       9      12      45       4      12       6
      30       4      12       6      33       4      12       9      36       4
      12       9      39       4      15       0      18       7      21       3
      24       8      21       3      27       8      24       3      27       8
      30       6      33       8      36       9      39       8      42      12
      45       8
%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   
       0       6      12       1       3       9      12       3       6       0
      15       5       6      12       9       3
%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   
       0       6      12      42       1       0       6      12      45       1
       3       9      12      42       5       3       9      12      45       5
       6      12       9      36       5       6      12       9      39       5
       9      12       6      30       5       9      12       6      33       5
      18       0       6      12       6      12       9       3      21       5
      12       9       3      24       5      12       9       3      27       5
      15       0       6      30       7      15       0      -6      30       8
      15       0       6      33       7      15       0      -6      33       8
      18       0       6      30       6      18       0       6      33       6
      21       3       9      36       9      21       3       9      39       9
      24       3       9      36       9      24       3       9      39       9
      27       3       9      36       9      27       3       9      39       9
      30       6      12      42       9      30       6      12      45       9
      33       6      12      42       9      33       6      12      45       9
      36       9      12      42       9      36       9      12      45       9
      39       9      12      42       9      39       9      12      45       9
      15       0     -18      -6      10
%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   
       0       6      12       9       1       3       9      12       6       2
       3       9     -12       6       3       3       9     -12       6       4
      15       0       6      12       6
%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       3       4       5       6       7      11      12      15      16       3
       4       5       8       9      10      13      14      15      16       4
       5       6       7      11      12      13      14      15      16       5
       8       9      10      11      12      13      14      15      16       6
       7       8       9      10      11      12      13      14      15      16
       7      11      12      11      12       9      10      13      14      10
      13      14      13      14      12      15      16      15      16      14
      15      16      15      16      16       0
%FLAG HBOND_ACOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 

%FLAG AMBER_ATOM_TYPE                                                           
%FORMAT(20a4)                                                                   
c   c3  c3  c3  c3  o   h4  hc  hc  hc  hc  hc  hc  hc  hc  hc  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 
%FLAG JOIN_ARRAY                                                                
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0
%FLAG IROTAT                                                                    
%FORMAT(10I8)                                                                   
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.85000000E+00  1.85000000E+00  1.85000000E+00  1.85000000E+00  1.85000000E+00
  1.53000000E+00  1.15000000E+00  1.15000000E+00  1.15000000E+00  1.15000000E+00
  1.15000000E+00  1.15000000E+00  1.15000000E+00  1.15000000E+00  1.15000000E+00
  1.15000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01  7.20000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01
