A1	A2	A3	KTHETA	THETAEQ	REFERENCE
C	C	C	70.0000	150.0000	"J. Comput. Chem. 4, 187 (1983)"
C	C	CH2E	65.0000	126.5000	"J. Comput. Chem. 4, 187 (1983)"
C	C	CH3E	65.0000	126.5000	"J. Comput. Chem. 4, 187 (1983)"
C	C	CR1E	70.0000	122.5000	"J. Comput. Chem. 4, 187 (1983)"
C	C	CT	70.0000	126.5000	"J. Comput. Chem. 4, 187 (1983)"
C	C	HA	40.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	C	NH1	65.0000	109.0000	"J. Comput. Chem. 4, 187 (1983)"
C	C	NP	65.0000	112.5000	"J. Comput. Chem. 4, 187 (1983)"
C	C	NR	65.0000	112.5000	"J. Comput. Chem. 4, 187 (1983)"
C	C	OH1	65.0000	119.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	C	N	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	C	NH1	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	C	O	85.0000	121.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	C	OC	85.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	C	OH1	85.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	C	CR1E	70.0000	121.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	C	N	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	C	NH1	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	C	NH2	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	C	NR	60.0000	116.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	C	O	85.0000	121.6000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	C	OC	85.0000	118.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	C	OH1	85.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	C	N	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	C	NH1	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	C	O	85.0000	121.5000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	C	CR1E	65.0000	120.5000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	C	NH1	65.0000	110.5000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	C	NP	65.0000	122.5000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	C	NR	65.0000	122.5000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	C	OH1	65.0000	119.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	C	N	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	C	NH1	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	C	NH2	20.0000	117.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	C	O	85.0000	121.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	C	OC	85.0000	118.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	C	OH1	85.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
HA	C	NH1	40.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
HA	C	NH2	40.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
HA	C	NR	40.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
HA	C	O	85.0000	121.5000	"J. Comput. Chem. 4, 187 (1983)"
N	C	O	85.0000	121.0000	"J. Comput. Chem. 4, 187 (1983)"
NC2	C	NC2	70.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
NC2	C	NH1	70.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
NH1	C	NR	70.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
NH1	C	O	65.0000	121.0000	"J. Comput. Chem. 4, 187 (1983)"
NH2	C	O	65.0000	121.0000	"J. Comput. Chem. 4, 187 (1983)"
O	C	OH1	85.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
OC	C	OC	85.0000	122.5000	"J. Comput. Chem. 4, 187 (1983)"
C	CH1E	CH1E	70.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
C	CH1E	CH2E	70.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
C	CH1E	CH3E	70.0000	106.5000	"J. Comput. Chem. 4, 187 (1983)"
C	CH1E	N	45.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
C	CH1E	NH1	45.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
C	CH1E	NH2	45.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
C	CH1E	NH3	45.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH1E	CH2E	45.0000	112.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH1E	CH3E	45.0000	111.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH1E	NH1	50.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH1E	NH2	50.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH1E	NH3	50.0000	107.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH1E	OH1	50.0000	104.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH1E	CH3E	50.0000	111.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH1E	N	65.0000	104.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH1E	NH1	65.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH1E	NH2	65.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH1E	NH3	65.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	CH1E	CH3E	50.0000	111.0000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	CH1E	NH1	65.0000	108.5000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	CH1E	NH2	65.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	CH1E	NH3	65.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	CH1E	OH1	60.0000	110.5000	"J. Comput. Chem. 4, 187 (1983)"
C	CH2E	CH1E	70.0000	112.5000	"J. Comput. Chem. 4, 187 (1983)"
C	CH2E	CH2E	70.0000	113.0000	"J. Comput. Chem. 4, 187 (1983)"
C	CH2E	NH1	70.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
C	CH2E	NH2	70.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
C	CH2E	NH3	70.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH2E	CH1E	45.0000	117.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH2E	CH2E	45.0000	112.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH2E	CH3E	45.0000	113.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH2E	OH1	45.0000	111.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH2E	S	50.0000	112.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	CH2E	SH1E	50.0000	112.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH2E	CH2E	45.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH2E	CH3E	45.0000	111.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH2E	N	65.0000	105.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH2E	NH1	65.0000	111.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH2E	NH2	65.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH2E	NH3	65.0000	110.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	CH2E	S	50.0000	112.5000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	CH2E	OH1	45.0000	111.0000	"J. Comput. Chem. 4, 187 (1983)"
C	CR1E	C	90.0000	126.5000	"J. Comput. Chem. 4, 187 (1983)"
C	CR1E	CH2E	90.0000	122.0000	"J. Comput. Chem. 4, 187 (1983)"
C	CR1E	CR1E	90.0000	119.0000	"J. Comput. Chem. 4, 187 (1983)"
C	CR1E	NH1	90.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
C	CR1E	NR	90.0000	106.5000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	CR1E	CR1E	90.0000	120.5000	"J. Comput. Chem. 4, 187 (1983)"
NH1	CR1E	NH1	70.0000	109.0000	"J. Comput. Chem. 4, 187 (1983)"
NH1	CR1E	NR	70.0000	109.0000	"J. Comput. Chem. 4, 187 (1983)"
C	CT	CT	70.0000	109.0000	"J. Comput. Chem. 4, 187 (1983)"
C	CT	HA	70.0000	109.0000	"J. Comput. Chem. 4, 187 (1983)"
C	CT	N	70.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
C	CT	NH1	70.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
C	CT	NH2	70.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
C	CT	NH3	70.0000	111.6000	"J. Comput. Chem. 4, 187 (1983)"
CT	CT	CT	45.0000	111.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	CT	HA	45.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	CT	N	65.0000	105.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	CT	NC2	65.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	CT	NH1	65.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	CT	NH2	65.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	CT	NH3	65.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	CT	OH1	50.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	CT	S	50.0000	112.5000	"J. Comput. Chem. 4, 187 (1983)"
HA	CT	HA	40.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
HA	CT	N	50.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
HA	CT	NC2	50.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
HA	CT	NH1	50.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
HA	CT	NH3	50.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
HA	CT	OH1	50.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
HA	CT	S	40.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
NP	FE	NP	50.0000	90.0000	"J. Comput. Chem. 4, 187 (1983)"
NP	FE	NR	5.0000	115.0000	"J. Comput. Chem. 4, 187 (1983)"
C	N	CH1E	80.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	N	CH2E	80.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	N	CT	80.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	N	CH2E	60.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	N	CH3E	60.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	N	CH3E	60.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	N	CT	60.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NC2	CT	80.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NC2	HC	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	NC2	HC	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
HC	NC2	HC	40.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NH1	C	60.0000	102.5000	"J. Comput. Chem. 4, 187 (1983)"
C	NH1	CH1E	77.5000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NH1	CH2E	77.5000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NH1	CH3E	77.5000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NH1	CR1E	60.0000	108.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NH1	CT	80.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NH1	H	30.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	NH1	CH3E	60.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	NH1	H	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	NH1	CH3E	60.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	NH1	H	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH3E	NH1	H	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	NH1	CR1E	65.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	NH1	H	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	NH1	H	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NH2	H	30.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	NH2	CH2E	60.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	NH2	H	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	NH2	H	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
CT	NH2	H	35.0000	120.0000	"J. Comput. Chem. 4, 187 (1983)"
H	NH2	H	40.0000	125.0000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	NH3	CH2E	35.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	NH3	HC	35.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	NH3	HC	35.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	NH3	HC	35.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
HC	NH3	HC	40.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
C	NP	C	70.0000	102.5000	"J. Comput. Chem. 4, 187 (1983)"
C	NP	FE	50.0000	128.0000	"J. Comput. Chem. 4, 187 (1983)"
C	NR	C	70.0000	102.5000	"J. Comput. Chem. 4, 187 (1983)"
C	NR	CR1E	70.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	NR	CR1E	65.0000	110.0000	"J. Comput. Chem. 4, 187 (1983)"
CR1E	NR	FE	30.0000	124.8000	"J. Comput. Chem. 4, 187 (1983)"
C	OH1	H	50.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CH1E	OH1	H	35.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	OH1	H	35.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	OH1	H	35.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
H	OH2	H	55.0000	104.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	S	CH3E	50.0000	99.5000	"J. Comput. Chem. 4, 187 (1983)"
CH2E	S	S	50.0000	104.2000	"J. Comput. Chem. 4, 187 (1983)"
CT	S	CT	50.0000	99.5000	"J. Comput. Chem. 4, 187 (1983)"
CT	S	S	50.0000	104.2000	"J. Comput. Chem. 4, 187 (1983)"
OC	S	OC	85.0000	109.5000	"J. Comput. Chem. 4, 187 (1983)"
