!BIOSYM molecular_data 4

!DATE:      Tue Jul 15 15:14:54 1997     INSIGHT generated molecular data file 

#topology                                                                      

@column 1 element                                                              
@column 2 atom_type cvff                                                       
@column 3 charge_group cvff                                                    
@column 4 isotope                                                              
@column 5 formal_charge                                                        
@column 6 charge cvff                                                          
@column 7 switching_atom cvff                                                  
@column 8 oop_flag cvff                                                        
@column 9 chirality_flag                                                       
@column 10 occupancy                                                           
@column 11 xray_temp_factor                                                    
@column 12 connections                                                         

@molecule PHE_CVFF                                                            

PHEN_1:N            N  n+      pepN 0  0 -0.04500 1 0 8  1.0000  0.0000 CA HN1 HN2 HN3 
PHEN_1:HN1          H  h+      pepN 0  0  0.28000 0 0 8  1.0000  0.0000 N 
PHEN_1:HN2          H  h+      pepN 0  0  0.28000 0 0 8  1.0000  0.0000 N 
PHEN_1:HN3          H  h+      pepN 0  0  0.28000 0 0 8  1.0000  0.0000 N 
PHEN_1:CA           C  c       pepN 0  0 -0.07800 0 0 8  1.0000  0.0000 N HA C CB 
PHEN_1:HA           H  h       pepN 0  0  0.05300 0 0 8  1.0000  0.0000 CA 
PHEN_1:C            C  c-      pepC 0  0  0.29740 1 1 8  1.0000  0.0000 CA O/1.5 OXT/1.5 
PHEN_1:OXT          O  o-      pepC 0  0 -0.53370 0 0 8  1.0000  0.0000 C/1.5 
PHEN_1:O            O  o-      pepC 0  0 -0.53370 0 0 8  1.0000  0.0000 C/1.5 
PHEN_1:CB           C  c       meB  0  0 -0.10600 1 0 8  1.0000  0.0000 CA HB1 HB2 CG 
PHEN_1:HB1          H  h       meB  0  0  0.05300 0 0 8  1.0000  0.0000 CB 
PHEN_1:HB2          H  h       meB  0  0  0.05300 0 0 8  1.0000  0.0000 CB 
PHEN_1:CG           C  cp      arG  0  0  0.00000 1 1 8  1.0000  0.0000 CB CD1/1.5 CD2/1.5 
PHEN_1:CD1          C  cp      arD1 0  0 -0.13053 1 1 8  1.0000  0.0000 CG/1.5 HD1 CE1/1.5 
PHEN_1:HD1          H  h       arD1 0  0  0.13053 0 0 8  1.0000  0.0000 CD1 
PHEN_1:CE1          C  cp      arE1 0  0 -0.13053 1 1 8  1.0000  0.0000 CD1/1.5 HE1 CZ/1.5 
PHEN_1:HE1          H  h       arE1 0  0  0.13053 0 0 8  1.0000  0.0000 CE1 
PHEN_1:CZ           C  cp      arZ  0  0 -0.13053 1 1 8  1.0000  0.0000 CE1/1.5 HZ CE2/1.5 
PHEN_1:HZ           H  h       arZ  0  0  0.13053 0 0 8  1.0000  0.0000 CZ 
PHEN_1:CE2          C  cp      arE2 0  0 -0.13053 1 1 8  1.0000  0.0000 CZ/1.5 HE2 CD2/1.5 
PHEN_1:HE2          H  h       arE2 0  0  0.13053 0 0 8  1.0000  0.0000 CE2 
PHEN_1:CD2          C  cp      arD2 0  0 -0.13053 1 1 8  1.0000  0.0000 CE2/1.5 HD2 CG/1.5 
PHEN_1:HD2          H  h       arD2 0  0  0.13053 0 0 8  1.0000  0.0000 CD2 


#atomset                                                                      


@quartet torsion *:PHEN_1:chi1
N      CA     CB     CG    

@quartet torsion *:PHEN_1:chi2
CA     CB     CG     CD1   

#end