. Author manuscript; available in PMC: 2012 Oct 27.

Published in final edited form as: J Comput Chem. 2011 Apr 27;32(10):2119–2126. doi: 10.1002/jcc.21794

Table 6.

Dihedral Parameters Developed for Org27569 Parameters altered during the conformational analysis test are listed in bold.

Type	Type	Type	Type	K^a	n^a	δ ^a	Source^b
C51	C51	C21	C31	0.400	1	0	CGenFF
				0.270	2	0	CGenFF
				0.000	3	0	CGenFF
C61	C61	C61	N31	0.000	2	0	CGenFF
C21	C21	NG1	CO1	0.500	1	180	CGenFF
HG2	C21	N31	C61	0.000	3	0	CGenFF
CC0	N51	C51	CO1	6.700	1	−10.00	Netropsina
C51	CO1	NG1	HP1	0.600	1	0	Netropsin
CC0	C51	C51	CO1	3.000	1	0	Netropsin
HP1	N51	C51	CO1	0.500	1	180	Netropsin
C21	C51	C51	CO1	6.700	1	−175	Netropsin
NG1	C61	C61	H61	2.700	2	180	Calculated
C61	C61	C21	C21	0.150	6	0	Calculated
C61	C61	C21	HG2	0.210	3	180	Calculated
NG1	C21	C21	HG2	0.210	2	0	Calculated
				0.200	3	180	Calculated
HG2	C21	NG1	HP1	0.000	3	0	Calculated
C21	C21	NG1	HP1	0.200	3	0	Calculated
				0.200	4	180	Calculated
C51	CO1	NG1	C21	3.000	1	0	Calculated
				3.000	3	0	Calculated
C61	C61	N31	C21	1.500	2	180	Calculated
N51	C51	CO1	NG1	1.500	1	0	Calculated
				0.200	2	180	Calculated
N51	C51	CO1	OD1	0.600	2	0	Calculated
C51	C51	CO1	OD1	1.200	2	180	Calculated
C51	C51	CO1	NG1	0.800	2	180	Calculated
				0.200	3	180	Calculated
				0.600	4	0	Calculated
C61	C21	C21	NG1	0.090	1	180	Calculated
				2.800	2	0	Calculated
				1.600	3	0	Calculated
N31	C61	C61	H61	2.400	2	180	Calculated

Parameters altered during the conformational analysis test are listed in bold.

Parameters labeled Netropsin are substituted from the development of parameters for the small molecule netropsin.¹⁷