[ moleculetype ] ; Name nrexcl DPG 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 CH3 1 DPG C1 0 0.300 15.0350 2 OA 1 DPG O2 0 -0.800 15.9994 3 P 1 DPG P3 0 1.700 30.9738 4 OM 1 DPG O4 0 -0.800 15.9994 5 OM 1 DPG O5 0 -0.800 15.9994 6 OA 1 DPG O6 0 -0.800 15.9994 7 CH2 1 DPG C7 0 0.200 14.0270 8 CH1 1 DPG C8 1 0.3000 13.0190 9 OA 1 DPG O9 1 -0.800 15.9994 10 H 1 DPG H10 1 0.5000 1.0080 11 CH2 1 DPG C11 2 0.2000 14.0270 12 OA 1 DPG O12 2 -0.800 15.9994 13 P 1 DPG P13 2 1.700 30.9738 14 OM 1 DPG O14 2 -0.800 15.9994 15 OM 1 DPG O15 2 -0.800 15.9994 16 OA 1 DPG O16 2 -0.800 15.9994 17 CH2 1 DPG C17 2 0.300 14.0270 18 CH1 1 DPG C18 3 0.300 13.0190 19 OE 1 DPG O19 3 -0.600 15.9994 20 CH2 1 DPG C20 3 0.3000 14.0270 21 CH2 1 DPG C21 4 0 14.0270 22 CH1 1 DPG C22 5 0 13.0190 23 CH3 1 DPG C23 6 0 15.0350 24 CH2 1 DPG C24 7 0 14.0270 25 CH2 1 DPG C25 8 0 14.0270 26 CH2 1 DPG C26 9 0 14.0270 27 CH1 1 DPG C27 10 0 13.0190 28 CH3 1 DPG C28 11 0 15.0350 29 CH2 1 DPG C29 12 0 14.0270 30 CH2 1 DPG C30 13 0 14.0270 31 CH2 1 DPG C31 14 0 14.0270 32 CH1 1 DPG C32 15 0 13.0190 33 CH3 1 DPG C33 16 0 15.0350 34 CH2 1 DPG C34 17 0 14.0270 35 CH2 1 DPG C35 18 0 14.0270 36 CH2 1 DPG C36 19 0 14.0270 37 CH1 1 DPG C37 20 0 13.0190 38 CH3 1 DPG C38 21 0 15.0350 39 CH3 1 DPG C39 22 0 15.0350 40 CH2 1 DPG C40 23 0.30 14.0270 41 OE 1 DPG O41 23 -0.60 15.9994 42 CH2 1 DPG C42 23 0.30 14.0270 43 CH2 1 DPG C43 24 0 14.0270 44 CH1 1 DPG C44 25 0 13.0190 45 CH3 1 DPG C45 26 0 15.0350 46 CH2 1 DPG C46 27 0 14.0270 47 CH2 1 DPG C47 28 0 14.0270 48 CH2 1 DPG C48 29 0 14.0270 49 CH1 1 DPG C49 30 0 13.0190 50 CH3 1 DPG C50 31 0 15.0350 51 CH2 1 DPG C51 32 0 14.0270 52 CH2 1 DPG C52 33 0 14.0270 53 CH2 1 DPG C53 34 0 14.0270 54 CH1 1 DPG C54 35 0 13.0190 55 CH3 1 DPG C55 36 0 15.0350 56 CH2 1 DPG C56 37 0 14.0270 57 CH2 1 DPG C57 38 0 14.0270 58 CH2 1 DPG C58 39 0 14.0270 59 CH1 1 DPG C59 40 0 13.0190 60 CH3 1 DPG C60 41 0 15.0350 61 CH3 1 DPG C61 42 0 15.0350 [ bonds ] ; ai aj funct 1 2 2 gb_18 2 3 2 gb_28 3 4 2 gb_24 3 5 2 gb_24 3 6 2 gb_28 6 7 2 gb_18 7 8 2 gb_27 8 9 2 gb_18 9 10 2 gb_1 8 11 2 gb_27 11 12 2 gb_18 12 13 2 gb_28 13 14 2 gb_24 13 15 2 gb_24 13 16 2 gb_28 16 17 2 gb_18 17 18 2 gb_27 18 19 2 gb_18 18 40 2 gb_27 19 20 2 gb_18 20 21 2 gb_27 21 22 2 gb_27 22 23 2 gb_27 22 24 2 gb_27 24 25 2 gb_27 25 26 2 gb_27 26 27 2 gb_27 27 28 2 gb_27 27 29 2 gb_27 29 30 2 gb_27 30 31 2 gb_27 31 32 2 gb_27 32 33 2 gb_27 32 34 2 gb_27 34 35 2 gb_27 35 36 2 gb_27 36 37 2 gb_27 37 38 2 gb_27 37 39 2 gb_27 40 41 2 gb_18 41 42 2 gb_18 42 43 2 gb_27 43 44 2 gb_27 44 45 2 gb_27 44 46 2 gb_27 46 47 2 gb_27 47 48 2 gb_27 48 49 2 gb_27 49 50 2 gb_27 49 51 2 gb_27 51 52 2 gb_27 52 53 2 gb_27 53 54 2 gb_27 54 55 2 gb_27 54 56 2 gb_27 56 57 2 gb_27 57 58 2 gb_27 58 59 2 gb_27 59 60 2 gb_27 59 61 2 gb_27 [ pairs ] ; ai aj funct 1 4 1 1 5 1 1 6 1 2 7 1 3 8 1 4 7 1 5 7 1 6 9 1 6 11 1 7 10 1 7 12 1 8 13 1 9 12 1 10 11 1 11 14 1 11 15 1 11 16 1 12 17 1 13 18 1 14 17 1 15 17 1 16 19 1 16 40 1 17 20 1 17 41 1 18 21 1 18 42 1 19 22 1 19 41 1 20 23 1 20 24 1 20 40 1 21 25 1 22 26 1 23 25 1 24 27 1 25 28 1 25 29 1 26 30 1 27 31 1 28 30 1 29 32 1 30 33 1 30 34 1 31 35 1 32 36 1 33 35 1 34 37 1 35 38 1 35 39 1 40 43 1 41 44 1 42 45 1 42 46 1 43 47 1 44 48 1 45 47 1 46 49 1 47 50 1 47 51 1 48 52 1 49 53 1 50 52 1 51 54 1 52 55 1 52 56 1 53 57 1 54 58 1 55 57 1 56 59 1 57 60 1 57 61 1 [ angles ] ; ai aj ak code 1 2 3 2 ga_26 2 3 4 2 ga_14 2 3 5 2 ga_14 2 3 6 2 ga_5 3 6 7 2 ga_26 4 3 5 2 ga_14 4 3 6 2 ga_14 5 3 6 2 ga_14 6 7 8 2 ga_15 7 8 9 2 ga_13 7 8 11 2 ga_13 8 9 10 2 ga_10 8 11 12 2 ga_15 11 12 13 2 ga_26 12 13 14 2 ga_14 12 13 15 2 ga_14 12 13 16 2 ga_5 13 16 17 2 ga_26 14 13 15 2 ga_29 14 13 16 2 ga_14 15 13 16 2 ga_14 16 17 18 2 ga_15 17 18 19 2 ga_13 17 18 40 2 ga_13 18 19 20 2 114 450 18 40 41 2 ga_15 19 18 40 2 ga_13 19 20 21 2 ga_15 20 21 22 2 ga_15 21 22 23 2 ga_15 21 22 24 2 ga_15 22 24 25 2 ga_15 24 22 23 2 ga_15 24 25 26 2 ga_15 25 26 27 2 ga_15 26 27 28 2 ga_15 26 27 29 2 ga_15 27 29 30 2 ga_15 29 27 28 2 ga_15 29 30 31 2 ga_15 30 31 32 2 ga_15 31 32 33 2 ga_15 31 32 34 2 ga_15 32 34 35 2 ga_15 34 32 33 2 ga_15 34 35 36 2 ga_15 35 36 37 2 ga_15 36 37 38 2 ga_15 36 37 39 2 ga_15 38 37 39 2 ga_15 40 41 42 2 114 450 41 42 43 2 ga_15 42 43 44 2 ga_15 43 44 45 2 ga_15 43 44 46 2 ga_15 44 46 47 2 ga_15 46 44 45 2 ga_15 46 47 48 2 ga_15 47 48 49 2 ga_15 48 49 50 2 ga_15 48 49 51 2 ga_15 49 51 52 2 ga_15 51 49 50 2 ga_15 51 52 53 2 ga_15 52 53 54 2 ga_15 53 54 55 2 ga_15 53 54 56 2 ga_15 54 56 57 2 ga_15 56 54 55 2 ga_15 56 57 58 2 ga_15 57 58 59 2 ga_15 58 59 60 2 ga_15 58 59 61 2 ga_15 60 59 61 2 ga_15 [ dihedrals ] ; ai aj ak al code 1 2 3 6 1 gd_27 1 2 3 6 1 gd_20 2 3 6 7 1 gd_27 2 3 6 7 1 gd_20 3 6 7 8 1 gd_23 6 7 8 9 1 gd_18 6 7 8 11 1 gd_34 6 7 8 11 1 gd_17 7 8 9 10 1 gd_30 7 8 11 12 1 gd_34 7 8 11 12 1 gd_17 8 11 12 13 1 gd_23 11 12 13 16 1 gd_27 11 12 13 16 1 gd_20 12 13 16 17 1 gd_27 12 13 16 17 1 gd_20 13 16 17 18 1 gd_23 16 17 18 19 1 gd_18 16 17 18 40 1 gd_34 16 13 18 40 1 gd_17 17 18 40 41 1 gd_34 17 18 40 41 1 gd_17 17 18 19 20 1 gd_23 18 40 41 42 1 gd_23 18 19 20 21 1 gd_23 19 20 21 22 1 gd_34 19 18 40 41 1 gd_18 20 21 22 24 1 gd_34 20 21 22 23 1 gd_34 20 19 18 40 1 gd_23 21 22 24 25 1 gd_34 22 24 25 26 1 gd_34 24 25 26 27 1 gd_34 25 26 27 29 1 gd_34 25 24 22 23 1 gd_34 25 26 27 28 1 gd_34 26 27 29 30 1 gd_34 27 29 30 31 1 gd_34 29 30 31 32 1 gd_34 30 31 32 34 1 gd_34 30 29 27 28 1 gd_34 30 31 32 33 1 gd_34 31 32 34 35 1 gd_34 32 34 35 36 1 gd_34 34 35 36 37 1 gd_34 35 36 37 38 1 gd_34 35 36 37 39 1 gd_34 35 34 32 33 1 gd_34 40 41 42 43 1 gd_23 41 42 43 44 1 gd_34 42 43 44 46 1 gd_34 42 43 44 45 1 gd_34 43 44 46 47 1 gd_34 44 46 47 48 1 gd_34 46 47 48 49 1 gd_34 47 48 49 51 1 gd_34 47 48 49 50 1 gd_34 47 46 44 45 1 gd_34 48 49 51 52 1 gd_34 49 51 52 53 1 gd_34 51 52 53 54 1 gd_34 52 53 54 56 1 gd_34 52 53 54 55 1 gd_34 52 51 49 50 1 gd_34 53 54 56 57 1 gd_34 54 56 57 58 1 gd_34 56 57 58 59 1 gd_34 57 58 59 60 1 gd_34 57 58 59 61 1 gd_34 57 56 54 55 1 gd_34 [ dihedrals ] ; ai aj ak al code 8 9 7 11 2 gi_2 18 19 17 40 2 gi_2 22 23 24 21 2 gi_2 27 28 29 26 2 gi_2 32 33 34 31 2 gi_2 37 38 39 36 2 gi_2 44 45 46 43 2 gi_2 49 50 51 48 2 gi_2 54 55 56 53 2 gi_2 59 60 61 58 2 gi_2