ethane.mol

# LAMMPS molecule file for ethane 
# Created using atb2lammps 
# https://github.com/simongravelle/atb2lammps

8 atoms
7 bonds
12 angles
9 dihedrals

Coords

1 -1.1640627 0.5106572 0.8847958 
2 -0.76549107 1.03777e-05 -5.65807e-05 
3 -1.1642599 0.51061684 -0.8848405 
4 -1.1645857 -1.0215151 -7.8715e-05 
5 0.76553553 0.0001080788 5.44073e-05 
6 1.1642852 -0.5105614 0.8848144 
7 1.1640844 -0.51063174 -0.88475716 
8 1.1645968 1.0216378 6.83797e-05 

Types

1 2 
2 1 
3 2 
4 2 
5 1 
6 2 
7 2 
8 2 

Charges

1 0.017 
2 -0.051 
3 0.017 
4 0.017 
5 -0.051 
6 0.017 
7 0.017 
8 0.017 

Bonds

1 1 1 2 
2 1 2 3 
3 1 2 4 
4 2 2 5 
5 1 5 6 
6 1 5 7 
7 1 5 8 

Angles

1 1 1 2 3 
2 1 1 2 4 
3 2 1 2 5 
4 1 3 2 4 
5 2 3 2 5 
6 2 4 2 5 
7 2 2 5 6 
8 2 2 5 7 
9 2 2 5 8 
10 1 6 5 7 
11 1 6 5 8 
12 1 7 5 8 

Dihedrals

1 2 1 2 5 6 
2 2 1 2 5 7 
3 2 1 2 5 8 
4 1 3 2 5 6 
5 2 3 2 5 7 
6 2 3 2 5 8 
7 2 4 2 5 6 
8 2 4 2 5 7 
9 2 4 2 5 8