frag_06.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 37 行

#	Name:			F_3
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:47 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 16:53:57 1998

@<TRIPOS>MOLECULE
ammonia
    5     4     1     1     2
SMALL
GAST_HUCK
INVALID_CHARGES

@<TRIPOS>ATOM
      1 N1          0.0000    0.0000   -0.2696 N.4       1 AMMONIA    -0.3437 
      2 H1          0.0000    1.0184    0.0899 H.spc     1 AMMONIA     0.1146 
      3 H2          0.8820   -0.5092    0.0899 H.spc     1 AMMONIA     0.1146 
      4 H3         -0.8820   -0.5092    0.0899 H.spc     1 AMMONIA     0.1146 
      5 H4          0.0000    0.0001   -1.2776 H.spc     1 AMMONIA     0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    3 1    
     3    1    4 1    
     4    1    5 1    
@<TRIPOS>SUBSTRUCTURE
     1 AMMONIA     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
4 1 2 3 4
LINK_HS         STATIC     ATOMS    <user>   **** 
3 2 3 4
@<TRIPOS>NORMAL
@<TRIPOS>FF_PBC
FORCE_FIELD_SETUP_FEATURE Force Field Setup information
v1.0  0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 2 0 0 0 0 0 0 0 0 0 0 0 0