LAMMPS data with labels (Moon-ki Choi/Ilia Nikiforov) 

   10 atoms
   4 bonds
   0 angles
   0 dihedrals

   3 atom types
   1 bond types
   0 angle types
   0 dihedral types

 -3.111200000000000e+00    3.111200000000000e+00 xlo xhi
 -1.796200000000000e+00    1.796200000000000e+00 ylo yhi
 -2.452500000000000e+00    2.452500000000000e+00 zlo zhi

Atom Type Labels

  1 IHOP
  2 OCA2
  3 CAO2

Bond Type Labels

  1 OCA2-IHOP

Atoms

  1 1 3 1.700000000000000e+00 -3.111200010000000e+00 -1.796250000000000e+00 -2.452500000000000e+00   0   0   0
  2 1 2 -1.320000000000000e+00 -2.074134586000000e+00 0.000000000000000e+00 -1.309635000000000e+00   0   0   0
  3 1 1 4.700000000000000e-01 -2.074134586000000e+00 0.000000000000000e+00 -4.022100000000000e-01   0   0   0
  4 1 2 -1.320000000000000e+00 -1.037069165000000e+00 -1.796250000000000e+00 -3.595365000000000e+00   0   0   0
  5 1 1 4.700000000000000e-01 -1.037069165000000e+00 -1.796250000000000e+00 -4.502790000000000e+00   0   0   0
  6 1 2 -1.320000000000000e+00 1.037061677000000e+00 -1.796250000000000e+00 -1.309635000000000e+00   0   0   0
  7 1 1 4.700000000000000e-01 1.037061677000000e+00 -1.796250000000000e+00 -4.022100000000000e-01   0   0   0
  8 1 3 1.700000000000000e+00 -3.744000000000000e-06 0.000000000000000e+00 -2.452500000000000e+00   0   0   0
  9 1 2 -1.320000000000000e+00 -4.148272902000000e+00 0.000000000000000e+00 -3.595365000000000e+00   0   0   0
  10 1 1 4.700000000000000e-01 -4.148272902000000e+00 0.000000000000000e+00 -4.502790000000000e+00   0   0   0

Bonds

  1  1 2 3
  2  1 4 5
  3  1 6 7
  4  1 9 10