; FUSIDIC ACID ; ; C23 ; / ; C9-C10 C33 C17 _C18_ O21-C22=O22 ; / \ | | / \ / ; C2-C3 C11--C16 C20 ; / \ / \ / ; H1-O1-C1 C7--C12 C15-C19 O25 ; \ / \ \ / \\ // ; C4-C5 C8 C13--C14 C24-C25 ; | / \ ; O13 C27 O26-H26 ; | / ; H13 C28 ; \ ; C29 ; \\ ; C30-C31 ; | ; C32 ; ; Created by Michael Patra ; ; Source: http://www.softsimu.org/downloads.shtml ; ; ; ; If you use these parameters, please cite: ; Interaction of fusidic acid with lipid membranes: Implications to the mechanism of antibiotic activity, ; E. Falck, J.T. Hautala, M. Karttunen, P.K.J. Kinnunen, M. Patra, ; H. Saaren-Seppala, I. Vattulainen, S.K. Wiedmer, and J.M. Holopainen, ; Biophys. J. 91 1787-1799 (2006). ; ; To be used with the atom types defined by lipids.itp. This molecule topology ; has to be the first topology file to be included since default bonded ; interaction parameters are defined by it. #ifndef _FF_GROMACS #include "ffgmx.itp" #endif [ bondtypes ] CB CH1 1 0.153 334720.0 ; from Cholesterol [ angletypes ] CH1 CH1 CB 1 111.0 460.240 ; from Cholesterol CH2 CH1 CB 1 111.0 460.240 ; from Cholesterol CH1 CB CH2 1 111.0 460.240 ; from Cholesterol CH1 CB CH3 1 111.0 460.240 ; from Cholesterol CH1 CB CH1 1 111.0 460.240 ; from Cholesterol CH2 CB CH3 1 111.0 460.240 ; from Cholesterol CB CH1 CB 1 111.0 460.240 ; guessed CB CB CH1 1 111.0 460.240 ; from Cholesterol CB CH1 OS 1 109.5 284.512 ; from CS[1,2]-CS[1,2]-OS OS C CH3 1 121.0 502.080 ; from OS-C-CP2 C CB CH2 1 120.0 418.400 ; from CR[5,6]1-CB-CH2 CB C OA 1 115.0 502.080 ; from CH[1,2]-C-OA CH3 CB CH3 1 120.0 418.400 ; guessed [ dihedraltypes ] CH1 CB 1 0.0 0.418 6 ; from Cholesterol CB CB 1 180.0 41.840 2 ; from Cholesterol [ moleculetype ] ; Name nrexcl FusidicAcid0 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 CH1 1 FUA C1 1 0.14 13.019 ; qtot 0.14 2 OA 1 FUA O1 1 -0.54 15.9994 ; qtot -0.4 3 HO 1 FUA H1 1 0.4 1.008 ; qtot 0 4 CH1 1 FUA C2 2 0 13.019 ; qtot 0 5 CH1 1 FUA C3 3 0 13.019 ; qtot 0 6 CH2 1 FUA C4 4 0 14.027 ; qtot 0 7 CH2 1 FUA C5 5 0 14.027 ; qtot 0 8 CH3 1 FUA C6 6 0 15.035 ; qtot 0 9 CB 1 FUA C7 7 0 12.011 ; qtot 0 10 CH3 1 FUA C8 8 0 15.035 ; qtot 0 11 CH2 1 FUA C9 9 0 14.027 ; qtot 0 12 CH2 1 FUA C10 10 0 14.027 ; qtot 0 13 CB 1 FUA C11 11 0 12.011 ; qtot 0 14 CH1 1 FUA C12 12 0 13.019 ; qtot 0 15 CH1 1 FUA C13 13 0.14 13.019 ; qtot 0.14 16 OA 1 FUA O13 13 -0.54 15.9994 ; qtot -0.4 17 HO 1 FUA H13 13 0.4 1.008 ; qtot 0 18 CH2 1 FUA C14 14 0 14.027 ; qtot 0 19 CH1 1 FUA C15 15 0 13.019 ; qtot 0 20 CB 1 FUA C16 16 0 12.011 ; qtot 0 21 CH3 1 FUA C17 17 0 15.035 ; qtot 0 22 CH2 1 FUA C18 18 0 14.027 ; qtot 0 23 CB 1 FUA C19 19 0 12.011 ; qtot 0 24 CH1 1 FUA C20 20 0.1 13.019 ; qtot 0.1 25 OS 1 FUA O21 20 -0.18 15.9994 ; qtot -0.08 26 C 1 FUA C22 20 0.27 12.011 ; qtot 0.19 27 O 1 FUA O22 20 -0.19 15.9994 ; qtot 0 28 CH3 1 FUA C23 21 0 15.035 ; qtot 0 29 CB 1 FUA C24 22 0 12.011 ; qtot 0 30 C 1 FUA C25 23 0.53 12.011 ; qtot 0.53 31 O 1 FUA O25 23 -0.38 15.9994 ; qtot 0.15 32 OA 1 FUA O26 23 -0.548 15.9994 ; qtot -0.398 33 HO 1 FUA H26 23 0.398 1.008 ; qtot 0 34 CH2 1 FUA C27 24 0 14.027 ; qtot 0 35 CH2 1 FUA C28 25 0 14.027 ; qtot 0 36 CH1 1 FUA C29 26 0 13.019 ; qtot 0 37 CB 1 FUA C30 27 0 12.011 ; qtot 0 38 CH3 1 FUA C31 28 0 15.035 ; qtot 0 39 CH3 1 FUA C32 29 0 15.035 ; qtot 0 40 CH3 1 FUA C33 30 0 15.035 ; qtot 0 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 1 4 1 1 6 1 2 3 1 4 5 1 4 8 1 5 9 1 5 11 1 6 7 1 7 9 1 9 10 1 9 14 1 11 12 1 12 13 1 13 14 1 13 20 1 13 40 1 14 15 1 15 16 1 15 18 1 16 17 1 18 19 1 19 20 1 19 23 1 20 21 1 20 22 1 22 24 1 23 24 1 23 29 1 24 25 1 25 26 1 26 27 1 26 28 1 29 30 1 29 34 1 30 31 1 30 32 1 32 33 1 34 35 1 35 36 1 36 37 1 37 38 1 37 39 1 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 9 1 1 11 1 2 5 1 2 7 1 2 8 1 3 4 1 3 6 1 4 7 1 4 10 1 4 12 1 4 14 1 5 6 1 5 13 1 5 15 1 6 8 1 6 10 1 6 14 1 7 11 1 7 13 1 7 15 1 8 9 1 8 11 1 9 12 1 9 16 1 9 18 1 9 20 1 9 40 1 10 11 1 10 13 1 10 15 1 11 14 1 11 20 1 11 40 1 12 15 1 12 19 1 12 21 1 12 22 1 13 16 1 13 18 1 13 23 1 13 24 1 14 17 1 14 19 1 14 21 1 14 22 1 15 20 1 15 23 1 15 40 1 16 19 1 17 18 1 18 21 1 18 22 1 18 24 1 18 29 1 19 25 1 19 30 1 19 34 1 19 40 1 20 25 1 20 29 1 21 23 1 21 24 1 21 40 1 22 26 1 22 29 1 22 40 1 23 26 1 23 31 1 23 32 1 23 35 1 24 27 1 24 28 1 24 30 1 24 34 1 25 29 1 29 33 1 29 36 1 30 35 1 31 33 1 31 34 1 32 34 1 34 37 1 35 38 1 35 39 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 4 1 2 1 6 1 4 1 6 1 1 2 3 1 1 4 5 1 1 4 8 1 5 4 8 1 4 5 9 1 4 5 11 1 9 5 11 1 1 6 7 1 6 7 9 1 5 9 7 1 5 9 10 1 5 9 14 1 7 9 10 1 7 9 14 1 10 9 14 1 5 11 12 1 11 12 13 1 12 13 14 1 12 13 20 1 12 13 40 1 14 13 20 1 14 13 40 1 20 13 40 1 9 14 13 1 9 14 15 1 13 14 15 1 14 15 16 1 14 15 18 1 16 15 18 1 15 16 17 1 15 18 19 1 18 19 20 1 18 19 23 1 20 19 23 1 13 20 19 1 13 20 21 1 13 20 22 1 19 20 21 1 19 20 22 1 21 20 22 1 20 22 24 1 19 23 24 1 19 23 29 1 24 23 29 1 22 24 23 1 22 24 25 1 23 24 25 1 24 25 26 1 25 26 27 1 25 26 28 1 27 26 28 1 23 29 30 1 23 29 34 1 30 29 34 1 29 30 31 1 29 30 32 1 31 30 32 1 30 32 33 1 29 34 35 1 34 35 36 1 35 36 37 1 36 37 38 1 36 37 39 1 38 37 39 1 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 4 1 2 3 1 2 1 4 5 1 2 1 6 7 1 1 4 5 9 1 4 5 9 7 1 4 5 11 12 1 1 6 7 9 1 6 7 9 5 1 5 9 14 13 1 5 11 12 13 1 11 12 13 14 1 12 13 14 9 1 12 13 20 19 1 9 14 15 16 1 14 15 16 17 1 14 15 18 19 1 15 18 19 20 1 18 19 20 13 1 18 19 23 24 1 13 20 22 24 1 20 22 24 23 1 19 23 24 22 1 19 23 29 30 1 22 24 25 26 1 24 25 26 27 1 23 29 30 31 1 23 29 34 35 1 29 30 32 33 1 29 34 35 36 1 34 35 36 37 1 35 36 37 38 1 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 1 4 6 2 2 4 1 5 8 2 5 9 4 11 2 7 14 5 9 2 9 7 14 10 2 13 12 14 20 2 13 12 20 40 2 14 9 13 15 2 15 14 18 16 2 18 23 20 19 2 20 13 19 21 2 20 13 19 22 2 23 19 24 29 2 24 22 23 25 2 26 25 28 27 2 29 23 34 30 2