[ moleculetype ] ; Name nrexcl DPHPC 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 CH3 1 DPHPC C1 0 0.4000 15.0350 2 CH3 1 DPHPC C2 0 0.4000 15.0350 3 CH3 1 DPHPC C3 0 0.4000 15.0350 4 NL 1 DPHPC N4 0 -0.5000 14.0067 5 CH2 1 DPHPC C5 0 0.3000 14.0270 6 CH2 1 DPHPC C6 1 0.4000 14.0270 7 OA 1 DPHPC O7 1 -0.800 15.9994 8 P 1 DPHPC P8 1 1.700 30.9738 9 OM 1 DPHPC O9 1 -0.800 15.9994 10 OM 1 DPHPC O10 1 -0.800 15.9994 11 OA 1 DPHPC O11 1 -0.700 15.9994 12 CH2 1 DPHPC C12 2 0.400 14.0270 13 CH1 1 DPHPC C13 2 0.300 13.0190 14 OA 1 DPHPC O14 2 -0.700 15.9994 15 C 1 DPHPC C15 2 0.7000 12.0110 16 O 1 DPHPC O16 2 -0.700 15.9994 17 CH2 1 DPHPC C17 3 0.0 14.0270 18 CH1 1 DPHPC C18 4 0 13.0190 19 CH3 1 DPHPC C19 5 0 15.0350 20 CH2 1 DPHPC C20 6 0 14.0270 21 CH2 1 DPHPC C21 7 0 14.0270 22 CH2 1 DPHPC C22 8 0 14.0270 23 CH1 1 DPHPC C23 9 0 13.0190 24 CH3 1 DPHPC C24 10 0 15.0350 25 CH2 1 DPHPC C25 11 0 14.0270 26 CH2 1 DPHPC C26 12 0 14.0270 27 CH2 1 DPHPC C27 13 0 14.0270 28 CH1 1 DPHPC C28 14 0 13.0190 29 CH3 1 DPHPC C29 15 0 15.0350 30 CH2 1 DPHPC C30 16 0 14.0270 31 CH2 1 DPHPC C31 17 0 14.0270 32 CH2 1 DPHPC C32 18 0 14.0270 33 CH1 1 DPHPC C33 19 0 13.0190 34 CH3 1 DPHPC C34 20 0 15.0350 35 CH3 1 DPHPC C35 21 0 15.0350 36 CH2 1 DPHPC C36 22 0.50 14.0270 37 OA 1 DPHPC O37 22 -0.70 15.9994 38 C 1 DPHPC C38 22 0.800 12.0110 39 O 1 DPHPC O39 22 -0.60 15.9994 40 CH2 1 DPHPC C40 23 0 14.0270 41 CH1 1 DPHPC C41 24 0 13.0190 42 CH3 1 DPHPC C42 25 0 15.0350 43 CH2 1 DPHPC C43 26 0 14.0270 44 CH2 1 DPHPC C44 27 0 14.0270 45 CH2 1 DPHPC C45 28 0 14.0270 46 CH1 1 DPHPC C46 29 0 13.0190 47 CH3 1 DPHPC C47 30 0 15.0350 48 CH2 1 DPHPC C48 31 0 14.0270 49 CH2 1 DPHPC C49 32 0 14.0270 50 CH2 1 DPHPC C50 33 0 14.0270 51 CH1 1 DPHPC C51 34 0 13.0190 52 CH3 1 DPHPC C52 35 0 15.0350 53 CH2 1 DPHPC C53 36 0 14.0270 54 CH2 1 DPHPC C54 37 0 14.0270 55 CH2 1 DPHPC C55 38 0 14.0270 56 CH1 1 DPHPC C56 39 0 13.0190 57 CH3 1 DPHPC C57 40 0 15.0350 58 CH3 1 DPHPC C58 41 0 15.0350 [ bonds ] ; ai aj funct 4 5 2 gb_21 5 6 2 gb_27 6 7 2 gb_18 7 8 2 gb_28 8 9 2 gb_24 8 10 2 gb_24 8 11 2 gb_28 11 12 2 gb_18 12 13 2 gb_27 13 14 2 gb_20 13 36 2 gb_27 14 15 2 gb_13 15 16 2 gb_5 15 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_13 38 39 2 gb_5 38 40 2 gb_27 40 41 2 gb_27 41 42 2 gb_27 41 43 2 gb_27 43 44 2 gb_27 44 45 2 gb_27 45 46 2 gb_27 46 47 2 gb_27 46 48 2 gb_27 48 49 2 gb_27 49 50 2 gb_27 50 51 2 gb_27 51 52 2 gb_27 51 53 2 gb_27 53 54 2 gb_27 54 55 2 gb_27 55 56 2 gb_27 56 57 2 gb_27 56 58 2 gb_27 1 4 2 gb_21 2 4 2 gb_21 3 4 2 gb_21 [ pairs ] ; ai aj funct 1 6 1 2 6 1 3 6 1 4 7 1 5 8 1 6 9 1 6 10 1 6 11 1 7 12 1 8 13 1 9 12 1 10 12 1 11 14 1 11 36 1 12 15 1 12 37 1 13 16 1 13 17 1 13 38 1 14 18 1 14 37 1 15 19 1 15 20 1 15 36 1 16 18 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 36 40 1 37 41 1 38 42 1 38 43 1 39 41 1 40 44 1 41 45 1 42 44 1 43 46 1 44 47 1 44 48 1 45 49 1 46 50 1 47 49 1 48 51 1 49 52 1 49 53 1 50 54 1 51 55 1 52 54 1 53 56 1 54 57 1 54 58 1 [ angles ] ; ai aj ak funct 4 5 6 2 ga_11 5 6 7 2 ga_13 6 7 8 2 ga_26 7 8 9 2 ga_14 7 8 10 2 ga_14 7 8 11 2 ga_5 8 11 12 2 ga_26 9 8 10 2 ga_29 9 8 11 2 ga_14 10 8 11 2 ga_14 11 12 13 2 ga_15 12 13 14 2 ga_13 12 13 36 2 ga_13 13 14 15 2 ga_26 13 36 37 2 ga_15 14 13 36 2 ga_13 14 15 16 2 ga_33 14 15 17 2 ga_19 15 17 18 2 ga_15 16 15 17 2 ga_30 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 ga_26 37 38 39 2 ga_33 37 38 40 2 ga_19 38 40 41 2 ga_15 39 38 40 2 ga_30 40 41 42 2 ga_15 40 41 43 2 ga_15 41 43 44 2 ga_15 43 41 42 2 ga_15 43 44 45 2 ga_15 44 45 46 2 ga_15 45 46 47 2 ga_15 45 46 48 2 ga_15 46 48 49 2 ga_15 48 46 47 2 ga_15 48 49 50 2 ga_15 49 50 51 2 ga_15 50 51 52 2 ga_15 50 51 53 2 ga_15 51 53 54 2 ga_15 53 51 52 2 ga_15 53 54 55 2 ga_15 54 55 56 2 ga_15 55 56 57 2 ga_15 55 56 58 2 ga_15 57 56 58 2 ga_15 1 4 2 2 ga_11 2 4 3 2 ga_11 3 4 1 2 ga_11 1 4 5 2 ga_11 2 4 5 2 ga_11 3 4 5 2 ga_11 [ dihedrals ] ; ai aj ak al code 1 4 5 6 1 gd_29 4 5 6 7 1 gd_34 5 6 7 8 1 gd_29 6 7 8 11 1 gd_27 6 7 8 11 1 gd_20 7 8 11 12 1 gd_27 7 8 11 12 1 gd_20 8 11 12 13 1 gd_29 11 12 13 14 1 gd_18 11 12 13 36 1 gd_34 11 12 13 36 1 gd_17 12 13 36 37 1 gd_34 12 13 36 37 1 gd_17 12 13 14 15 1 gd_29 13 36 37 38 1 gd_29 13 14 15 17 1 gd_13 14 13 36 37 1 gd_18 14 15 17 18 1 gd_40 15 17 18 19 1 gd_34 15 17 18 20 1 gd_34 15 14 13 36 1 gd_29 17 18 20 21 1 gd_34 18 20 21 22 1 gd_34 20 21 22 23 1 gd_34 21 22 23 24 1 gd_34 21 22 23 25 1 gd_34 21 20 18 19 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 29 1 gd_34 26 27 28 30 1 gd_34 26 25 23 24 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 13 36 37 38 1 gd_29 36 37 38 40 1 gd_13 37 38 40 41 1 gd_40 38 40 41 42 1 gd_34 38 40 41 43 1 gd_34 40 41 43 44 1 gd_34 41 43 44 45 1 gd_34 43 44 45 46 1 gd_34 44 45 46 47 1 gd_34 44 45 46 48 1 gd_34 44 43 41 42 1 gd_34 45 46 48 49 1 gd_34 46 48 49 50 1 gd_34 48 49 50 51 1 gd_34 49 50 51 52 1 gd_34 49 50 51 53 1 gd_34 49 48 46 47 1 gd_34 50 51 53 54 1 gd_34 51 53 54 55 1 gd_34 53 54 55 56 1 gd_34 54 55 56 57 1 gd_34 54 55 56 58 1 gd_34 54 53 51 52 1 gd_34 [ dihedrals ] ; ai aj ak al funct 13 14 36 12 2 gi_2 15 14 17 16 2 gi_1 38 37 40 39 2 gi_1 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 41 42 43 40 2 gi_2 46 47 48 45 2 gi_2 51 52 53 50 2 gi_2 56 57 58 55 2 gi_2