T1	T2	T3	T4	MULT	HALF_VN	GAMMA	N	REFERENCE
**	C	C2	**	2	0.0000	180.0000	3	
**	C	CA	**	4	5.3000	180.0000	2	
**	C	CB	**	4	4.4000	180.0000	2	
**	C	CD	**	2	5.3000	180.0000	2	
**	C	CH	**	4	0.0000	0.0000	2	
**	C	CJ	**	2	3.1000	180.0000	2	
**	C	CM	**	4	3.1000	180.0000	2	
**	C	CT	**	6	0.0000	0.0000	2	
**	C	N	**	4	10.0000	180.0000	2	
**	C	N*	**	4	5.8000	180.0000	2	
**	C	NA	**	4	5.4000	180.0000	2	
**	C	NC	**	2	8.0000	180.0000	2	
**	C	OH	**	2	1.8000	180.0000	2	
**	C*	C2	**	2	0.0000	0.0000	2	
**	C*	CB	**	4	4.8000	180.0000	2	
**	C*	CG	**	2	23.6000	180.0000	2
**	C*	CT	**	6	0.0000	0.0000	2
**	C*	CW	**	4	23.6000	180.0000	2
**	C2	C2	**	1	2.0000	0.0000	3
**	C2	CA	**	2	0.0000	0.0000	2
**	C2	CC	**	2	0.0000	0.0000	2
**	C2	CH	**	2	2.0000	0.0000	3
**	C2	N	**	2	0.0000	0.0000	3
**	C2	N2	**	2	0.0000	0.0000	3
**	C2	N3	**	3	1.4000	0.0000	3
**	C2	NT	**	2	1.0000	0.0000	3
**	C2	OH	**	1	0.5000	0.0000	3
**	C2	OS	**	1	1.4500	0.0000	3
**	C2	S	**	1	1.0000	0.0000	3
**	C2	SH	**	1	0.7500	0.0000	3
**	CA	CA	**	4	5.3000	180.0000	2
**	CA	CB	**	4	10.2000	180.0000	2
**	CA	CD	**	2	5.3000	180.0000	2
**	CA	CJ	**	2	3.7000	180.0000	2
**	CA	CM	**	4	3.7000	180.0000	2
**	CA	CN	**	4	10.6000	180.0000	2
**	CA	CT	**	6	0.0000	0.0000	2
**	CA	N2	**	4	6.8000	180.0000	2
**	CA	NA	**	4	6.0000	180.0000	2
**	CA	NC	**	2	9.6000	180.0000	2
**	CB	CB	**	4	16.3000	180.0000	2
**	CB	CD	**	4	5.3000	180.0000	2
**	CB	CN	**	4	20.0000	180.0000	2
**	CB	N*	**	4	6.6000	180.0000	2
**	CB	NB	**	2	5.1000	180.0000	2
**	CB	NC	**	2	8.3000	180.0000	2
**	CC	CF	**	2	14.3000	180.0000	2
**	CC	CG	**	2	15.9000	180.0000	2
**	CC	CT	**	6	0.0000	0.0000	2
**	CC	CV	**	4	14.3000	180.0000	2
**	CC	CW	**	4	15.9000	180.0000	2
**	CC	NA	**	4	5.6000	180.0000	2
**	CC	NB	**	2	4.8000	180.0000	2
**	CD	CD	**	1	5.3000	180.0000	2
**	CD	CN	**	2	5.3000	180.0000	2
**	CE	N*	**	2	6.7000	180.0000	2
**	CE	NB	**	1	20.0000	180.0000	2
**	CF	NB	**	1	4.8000	180.0000	2
**	CG	NA	**	2	6.0000	180.0000	2
**	CH	CH	**	4	2.0000	0.0000	3
**	CH	N	**	4	0.0000	0.0000	3
**	CH	N*	**	4	0.0000	0.0000	2
**	CH	NT	**	4	1.0000	0.0000	3
**	CH	OH	**	2	0.5000	0.0000	3
**	CH	OS	**	2	1.4500	0.0000	3
**	CI	NC	**	1	13.5000	180.0000	2
**	CJ	CJ	**	1	24.4000	180.0000	2
**	CJ	CM	**	2	24.4000	180.0000	2
**	CJ	N*	**	2	7.4000	180.0000	2
**	CK	N*	**	4	6.7000	180.0000	2
**	CK	NB	**	2	20.0000	180.0000	2
**	CM	CM	**	4	24.4000	180.0000	2
**	CM	CT	**	6	0.0000	0.0000	3
**	CM	N*	**	4	7.4000	180.0000	2
**	CN	NA	**	4	12.2000	180.0000	2
**	CP	NA	**	2	9.3000	180.0000	2
**	CP	NB	**	1	10.0000	180.0000	2
**	CQ	NC	**	2	13.5000	180.0000	2
**	CR	NA	**	4	9.3000	180.0000	2
**	CR	NB	**	2	10.0000	180.0000	2
**	CT	CT	**	9	1.3000	0.0000	3
**	CT	N	**	6	0.0000	0.0000	3
**	CT	N*	**	6	0.0000	0.0000	2
**	CT	N2	**	6	0.0000	0.0000	3
**	CT	N3	**	9	1.4000	0.0000	3
**	CT	OH	**	3	0.5000	0.0000	3
**	CT	OS	**	3	1.1500	0.0000	3
**	CT	S	**	3	1.0000	0.0000	3
**	CT	SH	**	3	0.7500	0.0000	3
**	CV	NB	**	2	4.8000	180.0000	2
**	CW	NA	**	4	6.0000	180.0000	2
**	OH	P	**	3	0.7500	0.0000	3
**	OS	P	**	3	0.7500	0.0000	3
C2	C2	S	LP	1	0.0000	0.0000	3
CH	C2	SH	LP	1	0.0000	0.0000	3
LP	S	S	LP	1	0.0000	0.0000	3
LP	S	S	C2	1	0.0000	0.0000	3
LP	S	S	CT	1	0.0000	0.0000	3
O	C	C2	N	1	0.2000	180.0000	3
O	C	CH	N	1	0.1000	180.0000	3
O	C	CH	C2	1	0.1000	180.0000	3
O	C	CH	CH	1	0.1000	180.0000	3
HC	CT	C	O	1	0.0670	180.0000	3
CT	CT	C	O	1	0.0670	180.0000	3
N	CT	C	O	1	0.0670	180.0000	3
H	N	C	O	1	2.5000	180.0000	2
H	N	C	O	1	0.6500	0.0000	1
C2	S	S	C2	1	3.5000	0.0000	2
C2	S	S	C2	1	0.6000	0.0000	3
CT	S	S	CT	1	3.5000	0.0000	2
CT	S	S	CT	1	0.6000	0.0000	3
OS	CH	CH	OS	1	0.5000	0.0000	3
OS	CH	CH	OS	1	0.5000	0.0000	2
OS	CT	CT	OS	1	0.1440	0.0000	3
OS	CT	CT	OS	1	0.5000	0.0000	2
OS	CT	CT	OH	1	0.1440	0.0000	3
OS	CT	CT	OH	1	0.5000	0.0000	2
OH	CT	CT	OH	1	0.1440	0.0000	3
OH	CT	CT	OH	1	0.5000	0.0000	2
CT	CT	OS	CT	1	0.3830	0.0000	3
CT	CT	OS	CT	1	0.2000	180.0000	2
OS	C2	CH	OS	1	1.0000	0.0000	3
OS	C2	CH	OS	1	0.5000	0.0000	2
OS	CH	CH	OH	1	0.5000	0.0000	3
OS	CH	CH	OH	1	0.5000	0.0000	2
OS	CH	C2	OH	1	1.0000	0.0000	3
OS	CH	C2	OH	1	0.5000	0.0000	2
OS	C2	CH	OH	1	1.0000	0.0000	3
OS	C2	CH	OH	1	0.5000	0.0000	2
OS	C2	C2	OH	1	2.0000	0.0000	3
OS	C2	C2	OH	1	0.5000	0.0000	2
OS	C2	C2	OS	1	2.0000	0.0000	3
OS	C2	C2	OS	1	0.5000	0.0000	2
OH	CH	CH	OH	1	0.5000	0.0000	3
OH	CH	CH	OH	1	0.5000	0.0000	2
OH	C2	C2	OH	1	2.0000	0.0000	3
OH	C2	C2	OH	1	0.5000	0.0000	2
OH	C2	CH	OH	1	1.0000	0.0000	3
OH	C2	CH	OH	1	0.5000	0.0000	2
C2	OS	C2	C2	1	1.4500	0.0000	3
C2	OS	C2	C2	1	0.1000	0.0000	2
C3	OS	C2	C3	1	1.4500	0.0000	3
C3	OS	C2	C3	1	0.1000	0.0000	2
CH	OS	CH	C2	1	0.7250	0.0000	3
CH	OS	CH	C2	1	0.1000	0.0000	2
CH	OS	CH	CH	1	0.7250	0.0000	3
CH	OS	CH	CH	1	0.1000	0.0000	2
C2	OS	CH	C2	1	0.7250	0.0000	3
C2	OS	CH	C2	1	0.1000	0.0000	2
C2	OS	CH	C3	1	0.7250	0.0000	3
C2	OS	CH	C3	1	0.1000	0.0000	2
C3	OS	CH	C3	1	0.7250	0.0000	3
C3	OS	CH	C3	1	0.1000	0.0000	2
C2	OS	C2	C3	1	0.7250	0.0000	3
C2	OS	C2	C3	1	0.1000	0.0000	2
CH	OS	CH	N*	1	0.7250	0.0000	3
CH	OS	CH	N*	1	0.0000	0.0000	2
OH	P	OS	C2	1	0.2500	0.0000	3
OH	P	OS	C2	1	0.7500	0.0000	2
OH	P	OS	CH	1	0.2500	0.0000	3
OH	P	OS	CH	1	0.7500	0.0000	2
OS	P	OS	CH	1	0.2500	0.0000	3
OS	P	OS	CH	1	0.7500	0.0000	2
OS	P	OS	C2	1	0.2500	0.0000	3
OS	P	OS	C2	1	0.7500	0.0000	2
OS	P	OS	C3	1	0.2500	0.0000	3
OS	P	OS	C3	1	0.7500	0.0000	2
OH	P	OS	C3	1	0.2500	0.0000	3
OH	P	OS	C3	1	0.7500	0.0000	2
OH	P	OS	CT	1	0.2500	0.0000	3
OH	P	OS	CT	1	0.7500	0.0000	2
OS	P	OS	CT	1	0.2500	0.0000	3
OS	P	OS	CT	1	0.7500	0.0000	2
HC	CM	CM	HC	1	1.7100	180.0000	2
C	CM	CM	HC	1	6.5900	180.0000	2
N*	CM	CM	HC	1	6.5900	180.0000	2
N*	CM	CM	C	1	9.5100	180.0000	2
N*	CM	CM	CT	1	6.5900	180.0000	2
HC	CM	CM	CT	1	1.7100	180.0000	2
N*	CM	CM	CA	1	9.5100	180.0000	2
CA	CM	CM	HC	1	6.5900	180.0000	2
**	FE	NP	**	1	0.0000	0.0000	2	(from parmuni.dat)
**	FE	NO	**	1	0.0000	0.0000	2	(from parmuni.dat)
**	FE	NB	**	1	0.0000	0.0000	2	(from parmuni.dat)
**	CH	N3	**	6	1.4000	0.0000	3	(from parmuni.dat)
**	CC	NP	**	4	6.0000	180.0000	2	(from parmuni.dat)
**	CC	NO	**	4	6.0000	180.0000	2	(from parmuni.dat)
**	CC	CD	**	2	10.0000	180.0000	2	(from parmuni.dat)
**	CB	CY	**	2	5.0000	180.0000	2	(from parmuni.dat)
**	CB	CC	**	4	20.0000	180.0000	2	(from parmuni.dat)
**	C2	CB	**	2	1.5000	0.0000	3	(from parmuni.dat)
C3	S	S	LP	1	0.0000	0.0000	3	(from parmuni.dat)
C3	S	S	C3	1	3.5000	0.0000	2	(from parmuni.dat)
C3	S	S	C3	1	0.6000	0.0000	3	(from parmuni.dat)
