[ moleculetype ] ; Name nrexcl DPG 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 H 1 DPG HGA 0 0.5000 1.0080 2 OA 1 DPG OGA 0 -0.800 15.9994 3 CH2 1 DPG CGA 0 0.3000 14.0270 4 CH1 1 DPG CGB 0 0.3000 13.0190 5 OA 1 DPG OGB 0 -0.800 15.9994 6 H 1 DPG HGB 0 0.5000 1.0080 7 CH2 1 DPG CGC 1 0.2000 14.0270 8 OA 1 DPG OA 1 -0.800 15.9994 9 P 1 DPG P8 1 1.700 30.9738 10 OM 1 DPG O9 1 -0.800 15.9994 11 OM 1 DPG O10 1 -0.800 15.9994 12 OA 1 DPG O11 1 -0.800 15.9994 13 CH2 1 DPG C12 1 0.300 14.0270 14 CH1 1 DPG C13 2 0.300 13.0190 15 OE 1 DPG O14 2 -0.600 15.9994 16 CH2 1 DPG C15 2 0.300 14.0270 17 CH2 1 DPG C16 3 0 14.0270 18 CH1 1 DPG C17 4 0 13.0190 19 CH3 1 DPG C18 5 0 15.0350 20 CH2 1 DPG C19 6 0 14.0270 21 CH2 1 DPG C20 7 0 14.0270 22 CH2 1 DPG C21 8 0 14.0270 23 CH1 1 DPG C22 9 0 13.0190 24 CH3 1 DPG C23 10 0 15.0350 25 CH2 1 DPG C24 11 0 14.0270 26 CH2 1 DPG C25 12 0 14.0270 27 CH2 1 DPG C26 13 0 14.0270 28 CH1 1 DPG C27 14 0 13.0190 29 CH3 1 DPG C28 15 0 15.0350 30 CH2 1 DPG C29 16 0 14.0270 31 CH2 1 DPG C30 17 0 14.0270 32 CH2 1 DPG C31 18 0 14.0270 33 CH1 1 DPG C32 19 0 13.0190 34 CH3 1 DPG C33 20 0 15.0350 35 CH3 1 DPG C34 21 0 15.0350 36 CH2 1 DPG C35 22 0.30 14.0270 37 OE 1 DPG O36 22 -0.60 15.9994 38 CH2 1 DPG C37 22 0.30 14.0270 39 CH2 1 DPG C38 23 0 14.0270 40 CH1 1 DPG C39 24 0 13.0190 41 CH3 1 DPG C40 25 0 15.0350 42 CH2 1 DPG C41 26 0 14.0270 43 CH2 1 DPG C42 27 0 14.0270 44 CH2 1 DPG C43 28 0 14.0270 45 CH1 1 DPG C44 29 0 13.0190 46 CH3 1 DPG C45 30 0 15.0350 47 CH2 1 DPG C46 31 0 14.0270 48 CH2 1 DPG C47 32 0 14.0270 49 CH2 1 DPG C48 33 0 14.0270 50 CH1 1 DPG C49 34 0 13.0190 51 CH3 1 DPG C50 35 0 15.0350 52 CH2 1 DPG C51 36 0 14.0270 53 CH2 1 DPG C52 37 0 14.0270 54 CH2 1 DPG C53 38 0 14.0270 55 CH1 1 DPG C54 39 0 13.0190 56 CH3 1 DPG C55 40 0 15.0350 57 CH3 1 DPG C56 41 0 15.0350 [ bonds ] ; ai aj funct 1 2 2 gb_1 2 3 2 gb_18 3 4 2 gb_27 4 5 2 gb_18 5 6 2 gb_1 4 7 2 gb_27 7 8 2 gb_18 8 9 2 gb_28 9 10 2 gb_24 9 11 2 gb_24 9 12 2 gb_28 12 13 2 gb_18 13 14 2 gb_27 14 15 2 gb_18 14 36 2 gb_27 15 16 2 gb_18 16 17 2 gb_27 17 18 2 gb_27 18 19 2 gb_27 18 20 2 gb_27 20 21 2 gb_27 21 22 2 gb_27 22 23 2 gb_27 23 24 2 gb_27 23 25 2 gb_27 25 26 2 gb_27 26 27 2 gb_27 27 28 2 gb_27 28 29 2 gb_27 28 30 2 gb_27 30 31 2 gb_27 31 32 2 gb_27 32 33 2 gb_27 33 34 2 gb_27 33 35 2 gb_27 36 37 2 gb_18 37 38 2 gb_18 38 39 2 gb_27 39 40 2 gb_27 40 41 2 gb_27 40 42 2 gb_27 42 43 2 gb_27 43 44 2 gb_27 44 45 2 gb_27 45 46 2 gb_27 45 47 2 gb_27 47 48 2 gb_27 48 49 2 gb_27 49 50 2 gb_27 50 51 2 gb_27 50 52 2 gb_27 52 53 2 gb_27 53 54 2 gb_27 54 55 2 gb_27 55 56 2 gb_27 55 57 2 gb_27 [ pairs ] ; ai aj funct 1 4 1 2 5 1 2 7 1 3 6 1 3 8 1 4 9 1 5 8 1 6 7 1 7 10 1 7 11 1 7 12 1 8 13 1 9 14 1 10 13 1 11 13 1 12 15 1 12 36 1 13 16 1 13 37 1 14 17 1 14 38 1 15 18 1 15 37 1 16 19 1 16 20 1 16 36 1 17 21 1 18 22 1 19 21 1 20 23 1 21 24 1 21 25 1 22 26 1 23 27 1 24 26 1 25 28 1 26 29 1 26 30 1 27 31 1 28 32 1 29 31 1 30 33 1 31 34 1 31 35 1 36 39 1 37 40 1 38 41 1 38 42 1 39 43 1 40 44 1 41 43 1 42 45 1 43 46 1 43 47 1 44 48 1 45 49 1 46 48 1 47 50 1 48 51 1 48 52 1 49 53 1 50 54 1 51 53 1 52 55 1 53 56 1 53 57 1 [ angles ] ; ai aj ak code 1 2 3 2 ga_10 2 3 4 2 ga_15 3 4 5 2 ga_13 3 4 7 2 ga_13 4 5 6 2 ga_10 4 7 8 2 ga_15 7 4 5 2 ga_13 7 8 9 2 ga_26 8 9 10 2 ga_14 8 9 11 2 ga_14 8 9 12 2 ga_5 9 12 13 2 ga_26 10 9 11 2 ga_29 10 9 12 2 ga_14 11 9 12 2 ga_14 12 13 14 2 ga_15 13 14 15 2 ga_13 13 14 36 2 ga_13 14 15 16 2 114 450 14 36 37 2 ga_15 15 14 36 2 ga_13 15 16 17 2 ga_13 16 17 18 2 ga_15 17 18 19 2 ga_15 17 18 20 2 ga_15 18 20 21 2 ga_15 20 18 19 2 ga_15 20 21 22 2 ga_15 21 22 23 2 ga_15 22 23 24 2 ga_15 22 23 25 2 ga_15 23 25 26 2 ga_15 25 23 24 2 ga_15 25 26 27 2 ga_15 26 27 28 2 ga_15 27 28 29 2 ga_15 27 28 30 2 ga_15 28 30 31 2 ga_15 30 28 29 2 ga_15 30 31 32 2 ga_15 31 32 33 2 ga_15 32 33 34 2 ga_15 32 33 35 2 ga_15 34 33 35 2 ga_15 36 37 38 2 114 450 37 38 39 2 ga_15 38 39 40 2 ga_15 39 40 41 2 ga_15 39 40 42 2 ga_15 40 42 43 2 ga_15 42 43 44 2 ga_15 42 40 41 2 ga_15 43 44 45 2 ga_15 44 45 46 2 ga_15 44 45 47 2 ga_15 45 47 48 2 ga_15 47 48 49 2 ga_15 47 45 46 2 ga_15 48 49 50 2 ga_15 49 50 51 2 ga_15 49 50 52 2 ga_15 50 52 53 2 ga_15 52 53 54 2 ga_15 52 50 51 2 ga_15 53 54 55 2 ga_15 54 55 56 2 ga_15 54 55 57 2 ga_15 56 55 57 2 ga_15 [ dihedrals ] ; ai aj ak al code 1 2 3 4 1 gd_30 2 3 4 7 1 gd_34 3 4 5 6 1 gd_30 3 4 7 8 1 gd_34 4 7 8 9 1 gd_23 7 8 9 12 1 gd_27 7 8 9 12 1 gd_20 8 9 12 13 1 gd_27 8 9 12 13 1 gd_20 9 12 13 14 1 gd_23 12 13 14 15 1 gd_18 12 13 14 36 1 gd_34 12 13 14 36 1 gd_17 13 14 36 37 1 gd_34 13 14 36 37 1 gd_17 13 14 15 16 1 gd_23 14 36 37 38 1 gd_23 14 15 16 17 1 gd_23 15 16 17 18 1 gd_34 15 14 36 37 1 gd_18 16 17 18 20 1 gd_34 16 17 18 19 1 gd_34 16 15 14 36 1 gd_34 17 18 20 21 1 gd_34 18 20 21 22 1 gd_34 20 21 22 23 1 gd_34 21 22 23 25 1 gd_34 21 20 18 19 1 gd_34 21 22 23 24 1 gd_34 22 23 25 26 1 gd_34 23 25 26 27 1 gd_34 25 26 27 28 1 gd_34 26 27 28 30 1 gd_34 26 25 23 24 1 gd_34 26 27 28 29 1 gd_34 27 28 30 31 1 gd_34 28 30 31 32 1 gd_34 30 31 32 33 1 gd_34 31 32 33 34 1 gd_34 31 32 33 35 1 gd_34 31 30 28 29 1 gd_34 36 37 38 39 1 gd_23 37 38 39 40 1 gd_34 38 39 40 42 1 gd_34 38 39 40 41 1 gd_34 39 40 42 43 1 gd_34 40 42 43 44 1 gd_34 42 43 44 45 1 gd_34 43 44 45 47 1 gd_34 43 44 45 46 1 gd_34 43 42 40 41 1 gd_34 44 45 47 48 1 gd_34 45 47 48 49 1 gd_34 47 48 49 50 1 gd_34 48 49 50 52 1 gd_34 48 49 50 51 1 gd_34 48 47 45 46 1 gd_34 49 50 52 53 1 gd_34 50 52 53 54 1 gd_34 52 53 54 55 1 gd_34 53 54 55 56 1 gd_34 53 54 55 57 1 gd_34 53 52 50 51 1 gd_34 [ dihedrals ] ; ai aj ak al code 4 5 7 3 2 gi_2 14 15 36 13 2 gi_2 18 19 20 17 2 gi_2 23 24 25 22 2 gi_2 28 29 30 27 2 gi_2 33 34 35 32 2 gi_2 40 41 42 39 2 gi_2 45 46 47 44 2 gi_2 50 51 52 49 2 gi_2 55 56 57 54 2 gi_2 12777