[ moleculetype ] ; Name nrexcl DPGS 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 OM 1 DPGS O1 0 -0.8000 15.9994 2 OM 1 DPGS O2 0 -0.8000 15.9994 3 OM 1 DPGS O3 0 -0.8000 15.9994 4 S 1 DPGS S4 0 1.8000 32.0600 5 OA 1 DPGS O5 0 -0.800 15.9994 6 CH2 1 DPGS C6 0 0.4000 14.0270 7 CH1 1 DPGS C7 1 0.3000 13.0190 8 OA 1 DPGS O8 1 -0.800 15.9994 9 H 1 DPGS H9 1 0.500 1.0080 10 CH2 1 DPGS C10 2 0.200 14.0270 11 OA 1 DPGS O11 2 -0.800 15.9994 12 P 1 DPGS P12 2 1.700 30.9738 13 OM 1 DPGS O13 2 -0.800 15.9994 14 OM 1 DPGS O14 2 -0.800 15.9994 15 OA 1 DPGS O15 2 -0.800 15.9994 16 CH2 1 DPGS C16 2 0.3000 14.0270 17 CH1 1 DPGS C17 3 0.3000 13.0190 18 OE 1 DPGS O18 3 -0.6000 15.9994 19 CH2 1 DPGS C19 3 0.3000 14.0270 20 CH2 1 DPGS C20 4 0 14.0270 21 CH1 1 DPGS C21 5 0 13.0190 22 CH3 1 DPGS C22 6 0 15.0350 23 CH2 1 DPGS C23 7 0 14.0270 24 CH2 1 DPGS C24 8 0 14.0270 25 CH2 1 DPGS C25 9 0 14.0270 26 CH1 1 DPGS C26 10 0 13.0190 27 CH3 1 DPGS C27 11 0 15.0350 28 CH2 1 DPGS C28 12 0 14.0270 29 CH2 1 DPGS C29 13 0 14.0270 30 CH2 1 DPGS C30 14 0 14.0270 31 CH1 1 DPGS C31 15 0 13.0190 32 CH3 1 DPGS C32 16 0 15.0350 33 CH2 1 DPGS C33 17 0 14.0270 34 CH2 1 DPGS C34 18 0 14.0270 35 CH2 1 DPGS C35 19 0 14.0270 36 CH1 1 DPGS C36 20 0 13.0190 37 CH3 1 DPGS C37 21 0 15.0350 38 CH3 1 DPGS C38 22 0 15.0350 39 CH2 1 DPGS C39 23 0.30 14.0270 40 OE 1 DPGS O40 23 -0.60 15.9994 41 CH2 1 DPGS C41 23 0.30 14.0270 42 CH2 1 DPGS C42 24 0 14.0270 43 CH1 1 DPGS C43 25 0 13.0190 44 CH3 1 DPGS C44 26 0 15.0350 45 CH2 1 DPGS C45 27 0 14.0270 46 CH2 1 DPGS C46 28 0 14.0270 47 CH2 1 DPGS C47 29 0 14.0270 48 CH1 1 DPGS C48 30 0 13.0190 49 CH3 1 DPGS C49 31 0 15.0350 50 CH2 1 DPGS C50 32 0 14.0270 51 CH2 1 DPGS C51 33 0 14.0270 52 CH2 1 DPGS C52 34 0 14.0270 53 CH1 1 DPGS C53 35 0 13.0190 54 CH3 1 DPGS C54 36 0 15.0350 55 CH2 1 DPGS C55 37 0 14.0270 56 CH2 1 DPGS C56 38 0 14.0270 57 CH2 1 DPGS C57 39 0 14.0270 58 CH1 1 DPGS C58 40 0 13.0190 59 CH3 1 DPGS C59 41 0 15.0350 60 CH3 1 DPGS C60 42 0 15.0350 [ bonds ] ; ai aj funct 1 4 2 gb_25 2 4 2 gb_25 3 4 2 gb_25 4 5 2 gb_25 5 6 2 gb_18 6 7 2 gb_27 7 8 2 gb_18 8 9 2 gb_1 7 10 2 gb_27 10 11 2 gb_18 11 12 2 gb_28 12 13 2 gb_24 12 14 2 gb_24 12 15 2 gb_28 15 16 2 gb_18 16 17 2 gb_27 17 18 2 gb_18 17 39 2 gb_27 18 19 2 gb_18 19 20 2 gb_27 20 21 2 gb_27 21 22 2 gb_27 21 23 2 gb_27 23 24 2 gb_27 24 25 2 gb_27 25 26 2 gb_27 26 27 2 gb_27 26 28 2 gb_27 28 29 2 gb_27 29 30 2 gb_27 30 31 2 gb_27 31 32 2 gb_27 31 33 2 gb_27 33 34 2 gb_27 34 35 2 gb_27 35 36 2 gb_27 36 37 2 gb_27 36 38 2 gb_27 39 40 2 gb_18 40 41 2 gb_18 41 42 2 gb_27 42 43 2 gb_27 43 44 2 gb_27 43 45 2 gb_27 45 46 2 gb_27 46 47 2 gb_27 47 48 2 gb_27 48 49 2 gb_27 48 50 2 gb_27 50 51 2 gb_27 51 52 2 gb_27 52 53 2 gb_27 53 54 2 gb_27 53 55 2 gb_27 55 56 2 gb_27 56 57 2 gb_27 57 58 2 gb_27 58 59 2 gb_27 58 60 2 gb_27 [ pairs ] ; ai aj funct 1 6 1 2 6 1 3 6 1 4 7 1 5 8 1 5 10 1 6 9 1 6 11 1 7 12 1 8 11 1 9 10 1 10 13 1 10 14 1 11 16 1 12 17 1 13 16 1 14 16 1 15 18 1 15 39 1 16 19 1 16 40 1 17 20 1 17 41 1 18 21 1 18 40 1 19 22 1 19 23 1 19 39 1 20 24 1 21 25 1 22 24 1 23 26 1 24 27 1 24 28 1 25 29 1 26 30 1 27 29 1 28 31 1 29 32 1 29 33 1 30 34 1 31 35 1 32 34 1 33 36 1 34 37 1 34 38 1 39 42 1 40 43 1 41 44 1 41 45 1 42 46 1 43 47 1 44 46 1 45 48 1 46 49 1 46 50 1 47 51 1 48 52 1 49 51 1 50 53 1 51 54 1 51 55 1 52 56 1 53 57 1 54 56 1 55 58 1 56 59 1 56 60 1 [ angles ] ; ai aj ak code 1 4 2 2 ga_13 1 4 3 2 ga_13 1 4 5 2 ga_13 2 4 3 2 ga_13 2 4 5 2 ga_13 3 4 5 2 ga_13 4 5 6 2 ga_13 5 6 7 2 ga_15 6 7 8 2 ga_13 6 7 10 2 ga_13 7 8 9 2 ga_10 7 10 11 2 ga_15 10 7 8 2 ga_13 10 11 12 2 ga_26 11 12 13 2 ga_14 11 12 14 2 ga_14 11 12 15 2 ga_5 12 15 16 2 ga_26 13 12 14 2 ga_29 13 12 15 2 ga_14 14 12 15 2 ga_14 15 16 17 2 ga_15 16 17 18 2 ga_13 16 17 39 2 ga_13 17 18 19 2 114 450 17 39 40 2 ga_15 18 17 39 2 ga_13 18 19 20 2 ga_15 19 20 21 2 ga_15 20 21 22 2 ga_15 20 21 23 2 ga_15 21 23 24 2 ga_15 23 21 22 2 ga_15 23 24 25 2 ga_15 24 25 26 2 ga_15 25 26 27 2 ga_15 25 26 28 2 ga_15 26 28 29 2 ga_15 28 26 27 2 ga_15 28 29 30 2 ga_15 29 30 31 2 ga_15 30 31 32 2 ga_15 30 31 33 2 ga_15 31 33 34 2 ga_15 33 31 32 2 ga_15 33 34 35 2 ga_15 34 35 36 2 ga_15 35 36 37 2 ga_15 35 36 38 2 ga_15 37 36 38 2 ga_15 39 40 41 2 114 450 40 41 42 2 ga_15 41 42 43 2 ga_15 42 43 44 2 ga_15 42 43 45 2 ga_15 43 45 46 2 ga_15 45 46 47 2 ga_15 45 43 44 2 ga_15 46 47 48 2 ga_15 47 48 49 2 ga_15 47 48 50 2 ga_15 48 50 51 2 ga_15 50 51 52 2 ga_15 50 48 49 2 ga_15 51 52 53 2 ga_15 52 53 54 2 ga_15 52 53 55 2 ga_15 53 55 56 2 ga_15 55 56 57 2 ga_15 55 53 54 2 ga_15 56 57 58 2 ga_15 57 58 59 2 ga_15 57 58 60 2 ga_15 59 58 60 2 ga_15 [ dihedrals ] ; ai aj ak al code 1 4 5 6 1 gd_27 1 4 5 6 1 gd_20 4 5 6 7 1 gd_23 5 6 7 8 1 gd_18 5 6 7 10 1 gd_34 5 6 7 10 1 gd_17 6 7 8 9 1 gd_30 6 7 10 11 1 gd_34 6 7 10 11 1 gd_17 7 10 11 12 1 gd_23 10 11 12 15 1 gd_27 10 11 12 15 1 gd_20 11 12 15 16 1 gd_27 11 12 15 16 1 gd_20 12 15 16 17 1 gd_23 15 16 17 18 1 gd_18 15 16 17 39 1 gd_34 15 16 17 39 1 gd_17 16 17 39 40 1 gd_34 16 17 39 40 1 gd_17 16 17 18 19 1 gd_23 17 39 40 41 1 gd_23 17 18 19 20 1 gd_23 18 19 20 21 1 gd_34 18 17 39 40 1 gd_18 19 20 21 23 1 gd_34 19 20 21 22 1 gd_34 19 18 17 39 1 gd_34 20 21 23 24 1 gd_34 21 23 24 25 1 gd_34 23 24 25 26 1 gd_34 24 25 26 28 1 gd_34 24 23 21 22 1 gd_34 24 25 26 27 1 gd_34 25 26 28 29 1 gd_34 26 28 29 30 1 gd_34 28 29 30 31 1 gd_34 29 30 31 33 1 gd_34 29 28 26 27 1 gd_34 29 30 31 32 1 gd_34 30 31 33 34 1 gd_34 31 33 34 35 1 gd_34 33 34 35 36 1 gd_34 34 35 36 37 1 gd_34 34 35 36 38 1 gd_34 34 33 31 32 1 gd_34 39 40 41 42 1 gd_23 40 41 42 43 1 gd_34 41 42 43 45 1 gd_34 41 42 43 44 1 gd_34 42 43 45 46 1 gd_34 43 45 46 47 1 gd_34 45 46 47 48 1 gd_34 46 47 48 50 1 gd_34 46 47 48 49 1 gd_34 46 45 43 44 1 gd_34 47 48 50 51 1 gd_34 48 50 51 52 1 gd_34 50 51 52 53 1 gd_34 51 52 53 55 1 gd_34 51 52 53 54 1 gd_34 51 50 48 49 1 gd_34 52 53 55 56 1 gd_34 53 55 56 57 1 gd_34 55 56 57 58 1 gd_34 56 57 58 59 1 gd_34 56 57 58 60 1 gd_34 56 55 53 54 1 gd_34 [ dihedrals ] ; ai aj ak al code 7 8 6 10 2 gi_2 17 18 16 39 2 gi_2 21 22 23 20 2 gi_2 26 27 28 25 2 gi_2 31 32 33 30 2 gi_2 36 37 38 35 2 gi_2 43 44 45 42 2 gi_2 48 49 50 47 2 gi_2 53 54 55 52 2 gi_2 58 59 60 57 2 gi_2