!BIOSYM molecular_data 4
 
!Date: Tue Jul 02 12:42:23 2013   Materials Studio Generated MDF file
 
#topology

@column 1 element
@column 2 atom_type
@column 3 charge_group
@column 4 isotope
@column 5 formal_charge
@column 6 charge
@column 7 switching_atom
@column 8 oop_flag
@column 9 chirality_flag
@column 10 occupancy
@column 11 xray_temp_factor
@column 12 connections
 
@molecule hydrogen
 
HYDR_1:H1           H  h       1     0  0     0.0000 0 0 8 1.0000  0.0000 H2
HYDR_1:H2           H  h       1     0  0     0.0000 0 0 8 1.0000  0.0000 H1
TIP3_1:O1           O  otip    2     0  0    -0.8340 0 0 8 1.0000  0.0000 H2 H3
TIP3_1:H2           H  htip    2     0  0     0.4170 0 0 8 1.0000  0.0000 O1
TIP3_1:H3           H  htip    2     0  0     0.4170 0 0 8 1.0000  0.0000 O1
 
!
#symmetry
@periodicity 3 xyz
@group (P1)

#end
