# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
# Box	10	0	0	0	10	0	0	0	10
1	O	5	5	4.628	0	0	0	0	0	0	2	3	
2	H	5.72	5	5.186	0	0	0	0	0	0	1	0	
3	H	4.28	5	5.186	0	0	0	0	0	0	1	0	
# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
1	O	5	5	4.628	5.02649e-16	5.07973e-16	-0.000554706	3.21798e-14	3.25082e-14	-0.035499	2	3	
2	H	5.72	5	5.186	0.00836884	-4.03771e-15	0.00440215	0.0337432	-1.62801e-14	0.0177495	1	0	
3	H	4.28	5	5.186	-0.00836884	-4.02484e-15	0.00440215	-0.0337432	-1.62282e-14	0.0177495	1	0