Remarks drg.par Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Mar 13 19:26:02 2009 for noi Remarks Auto-generated by XPLO2D from file cyc.pdb_orig Remarks Parameters for residue type CYC set echo=false end { Note: edit if necessary } BOND C_1 H_2 1000.0 1.000 ! Nobs = 1 BOND C_1 H_3 1000.0 1.001 ! Nobs = 1 BOND C_1 H_4 1000.0 1.000 ! Nobs = 1 BOND C_1 C_5 1000.0 1.527 ! Nobs = 1 BOND C_5 H_6 1000.0 1.000 ! Nobs = 1 BOND C_5 H_7 1000.0 1.000 ! Nobs = 1 BOND C_5 C_8 1000.0 1.529 ! Nobs = 1 BOND C_8 C_9 1000.0 1.393 ! Nobs = 1 BOND C_8 C_14 1000.0 1.387 ! Nobs = 1 BOND C_9 C_10 1000.0 1.550 ! Nobs = 1 BOND C_9 C_18 1000.0 1.396 ! Nobs = 1 BOND C_10 H_11 1000.0 1.000 ! Nobs = 1 BOND C_10 H_12 1000.0 0.999 ! Nobs = 1 BOND C_10 H_13 1000.0 1.000 ! Nobs = 1 BOND C_14 O_15 1000.0 1.226 ! Nobs = 1 BOND C_14 N_16 1000.0 1.336 ! Nobs = 1 BOND N_16 H_17 1000.0 0.995 ! Nobs = 1 BOND N_16 C_18 1000.0 1.339 ! Nobs = 1 BOND C_18 C_19 1000.0 1.408 ! Nobs = 1 BOND C_19 H_20 1000.0 1.000 ! Nobs = 1 BOND C_19 C_21 1000.0 1.404 ! Nobs = 1 BOND C_21 N_22 1000.0 1.329 ! Nobs = 1 BOND C_21 C_24 1000.0 1.405 ! Nobs = 1 BOND N_22 H_23 1000.0 1.008 ! Nobs = 1 BOND N_22 C_39 1000.0 1.328 ! Nobs = 1 BOND C_24 C_25 1000.0 1.533 ! Nobs = 1 BOND C_24 C_29 1000.0 1.394 ! Nobs = 1 BOND C_25 H_26 1000.0 1.000 ! Nobs = 1 BOND C_25 H_27 1000.0 1.000 ! Nobs = 1 BOND C_25 H_28 1000.0 1.000 ! Nobs = 1 BOND C_29 C_30 1000.0 1.550 ! Nobs = 1 BOND C_29 C_39 1000.0 1.396 ! Nobs = 1 BOND C_30 H_31 1000.0 1.000 ! Nobs = 1 BOND C_30 H_32 1000.0 1.000 ! Nobs = 1 BOND C_30 C_33 1000.0 1.535 ! Nobs = 1 BOND C_33 H_34 1000.0 1.000 ! Nobs = 1 BOND C_33 H_35 1000.0 1.000 ! Nobs = 1 BOND C_33 C_36 1000.0 1.530 ! Nobs = 1 BOND C_36 O_37 1000.0 1.252 ! Nobs = 1 BOND C_36 O_38 1000.0 1.249 ! Nobs = 1 BOND C_39 C_40 1000.0 1.402 ! Nobs = 1 BOND C_40 H_41 1000.0 1.000 ! Nobs = 1 BOND C_40 C_42 1000.0 1.395 ! Nobs = 1 BOND C_42 N_43 1000.0 1.333 ! Nobs = 1 BOND C_42 C_45 1000.0 1.396 ! Nobs = 1 BOND N_43 H_44 1000.0 1.013 ! Nobs = 1 BOND N_43 C_60 1000.0 1.335 ! Nobs = 1 BOND C_45 C_46 1000.0 1.545 ! Nobs = 1 BOND C_45 C_55 1000.0 1.393 ! Nobs = 1 BOND C_46 H_47 1000.0 0.999 ! Nobs = 1 BOND C_46 H_48 1000.0 1.000 ! Nobs = 1 BOND C_46 C_49 1000.0 1.532 ! Nobs = 1 BOND C_49 H_50 1000.0 1.000 ! Nobs = 1 BOND C_49 H_51 1000.0 0.999 ! Nobs = 1 BOND C_49 C_52 1000.0 1.537 ! Nobs = 1 BOND C_52 O_53 1000.0 1.255 ! Nobs = 1 BOND C_52 O_54 1000.0 1.245 ! Nobs = 1 BOND C_55 C_56 1000.0 1.545 ! Nobs = 1 BOND C_55 C_60 1000.0 1.395 ! Nobs = 1 BOND C_56 H_57 1000.0 1.000 ! Nobs = 1 BOND C_56 H_58 1000.0 1.000 ! Nobs = 1 BOND C_56 H_59 1000.0 1.000 ! Nobs = 1 BOND C_60 C_61 1000.0 1.398 ! Nobs = 1 BOND C_61 H_62 1000.0 1.000 ! Nobs = 1 BOND C_61 C_63 1000.0 1.388 ! Nobs = 1 BOND C_63 N_64 1000.0 1.340 ! Nobs = 1 BOND C_63 C_74 1000.0 1.542 ! Nobs = 1 BOND N_64 H_65 1000.0 1.006 ! Nobs = 1 BOND N_64 C_66 1000.0 1.334 ! Nobs = 1 BOND C_66 O_67 1000.0 1.224 ! Nobs = 1 BOND C_66 C_68 1000.0 1.523 ! Nobs = 1 BOND C_68 H_69 1000.0 0.999 ! Nobs = 1 BOND C_68 C_70 1000.0 1.530 ! Nobs = 1 BOND C_68 C_74 1000.0 1.521 ! Nobs = 1 BOND C_70 H_71 1000.0 1.000 ! Nobs = 1 BOND C_70 H_72 1000.0 1.000 ! Nobs = 1 BOND C_70 H_73 1000.0 1.000 ! Nobs = 1 BOND C_74 H_75 1000.0 1.000 ! Nobs = 1 BOND C_74 C_76 1000.0 1.554 ! Nobs = 1 BOND C_76 H_77 1000.0 1.000 ! Nobs = 1 BOND C_76 C_78 1000.0 1.535 ! Nobs = 1 ! BOND C_76 S_82 1000.0 1.826 ! Nobs = 1 BOND C_78 H_79 1000.0 1.000 ! Nobs = 1 BOND C_78 H_80 1000.0 1.000 ! Nobs = 1 BOND C_78 H_81 1000.0 1.000 ! Nobs = 1 ! BOND S_82 H_83 1000.0 1.324 ! Nobs = 1 BOND S C_76 1000.0 1.839 ! Nobs = 1 { Note: edit if necessary } ANGLe H_2 C_1 H_3 500.0 109.44 ! Nobs = 1 ANGLe H_2 C_1 H_4 500.0 109.47 ! Nobs = 1 ANGLe H_2 C_1 C_5 500.0 109.51 ! Nobs = 1 ANGLe H_3 C_1 H_4 500.0 109.44 ! Nobs = 1 ANGLe H_3 C_1 C_5 500.0 109.48 ! Nobs = 1 ANGLe H_4 C_1 C_5 500.0 109.48 ! Nobs = 1 ANGLe C_1 C_5 H_6 500.0 108.76 ! Nobs = 1 ANGLe C_1 C_5 H_7 500.0 108.71 ! Nobs = 1 ANGLe C_1 C_5 C_8 500.0 112.39 ! Nobs = 1 ANGLe H_6 C_5 H_7 500.0 109.50 ! Nobs = 1 ANGLe H_6 C_5 C_8 500.0 108.70 ! Nobs = 1 ANGLe H_7 C_5 C_8 500.0 108.74 ! Nobs = 1 ANGLe C_5 C_8 C_9 500.0 129.86 ! Nobs = 1 ANGLe C_5 C_8 C_14 500.0 126.22 ! Nobs = 1 ! ANGLe C_9 C_8 C_14 500.0 103.92 ! Nobs = 1 ANGLe C_9 C_8 C_14 500.0 108.00 ! Nobs = 1 ANGLe C_8 C_9 C_10 500.0 123.07 ! Nobs = 1 ! ANGLe C_8 C_9 C_18 500.0 109.08 ! Nobs = 1 ANGLe C_8 C_9 C_18 500.0 108.00 ! Nobs = 1 ANGLe C_10 C_9 C_18 500.0 127.85 ! Nobs = 1 ANGLe C_9 C_10 H_11 500.0 109.53 ! Nobs = 1 ANGLe C_9 C_10 H_12 500.0 109.50 ! Nobs = 1 ANGLe C_9 C_10 H_13 500.0 109.49 ! Nobs = 1 ANGLe H_11 C_10 H_12 500.0 109.43 ! Nobs = 1 ANGLe H_11 C_10 H_13 500.0 109.43 ! Nobs = 1 ANGLe H_12 C_10 H_13 500.0 109.45 ! Nobs = 1 ANGLe C_8 C_14 O_15 500.0 124.50 ! Nobs = 1 ! ANGLe C_8 C_14 N_16 500.0 110.75 ! Nobs = 1 ANGLe C_8 C_14 N_16 500.0 108.00 ! Nobs = 1 ANGLe O_15 C_14 N_16 500.0 124.74 ! Nobs = 1 ANGLe C_14 N_16 H_17 500.0 125.28 ! Nobs = 1 ! ANGLe C_14 N_16 C_18 500.0 109.33 ! Nobs = 1 ANGLe C_14 N_16 C_18 500.0 108.00 ! Nobs = 1 ANGLe H_17 N_16 C_18 500.0 125.39 ! Nobs = 1 ! ANGLe C_9 C_18 N_16 500.0 106.92 ! Nobs = 1 ANGLe C_9 C_18 N_16 500.0 108.00 ! Nobs = 1 ANGLe C_9 C_18 C_19 500.0 120.17 ! Nobs = 1 ANGLe N_16 C_18 C_19 500.0 132.90 ! Nobs = 1 ANGLe C_18 C_19 H_20 500.0 112.32 ! Nobs = 1 ANGLe C_18 C_19 C_21 500.0 135.30 ! Nobs = 1 ANGLe H_20 C_19 C_21 500.0 112.37 ! Nobs = 1 ANGLe C_19 C_21 N_22 500.0 124.36 ! Nobs = 1 ANGLe C_19 C_21 C_24 500.0 129.68 ! Nobs = 1 ANGLe N_22 C_21 C_24 500.0 105.95 ! Nobs = 1 ANGLe C_21 N_22 H_23 500.0 123.50 ! Nobs = 1 ANGLe C_21 N_22 C_39 500.0 112.61 ! Nobs = 1 ANGLe H_23 N_22 C_39 500.0 123.89 ! Nobs = 1 ANGLe C_21 C_24 C_25 500.0 129.14 ! Nobs = 1 ANGLe C_21 C_24 C_29 500.0 107.79 ! Nobs = 1 ANGLe C_25 C_24 C_29 500.0 123.05 ! Nobs = 1 ANGLe C_24 C_25 H_26 500.0 109.47 ! Nobs = 1 ANGLe C_24 C_25 H_27 500.0 109.51 ! Nobs = 1 ANGLe C_24 C_25 H_28 500.0 109.48 ! Nobs = 1 ANGLe H_26 C_25 H_27 500.0 109.41 ! Nobs = 1 ANGLe H_26 C_25 H_28 500.0 109.48 ! Nobs = 1 ANGLe H_27 C_25 H_28 500.0 109.49 ! Nobs = 1 ANGLe C_24 C_29 C_30 500.0 126.41 ! Nobs = 1 ANGLe C_24 C_29 C_39 500.0 106.12 ! Nobs = 1 ANGLe C_30 C_29 C_39 500.0 127.46 ! Nobs = 1 ANGLe C_29 C_30 H_31 500.0 108.67 ! Nobs = 1 ANGLe C_29 C_30 H_32 500.0 108.63 ! Nobs = 1 ANGLe C_29 C_30 C_33 500.0 112.73 ! Nobs = 1 ANGLe H_31 C_30 H_32 500.0 109.52 ! Nobs = 1 ANGLe H_31 C_30 C_33 500.0 108.62 ! Nobs = 1 ANGLe H_32 C_30 C_33 500.0 108.64 ! Nobs = 1 ANGLe C_30 C_33 H_34 500.0 108.79 ! Nobs = 1 ANGLe C_30 C_33 H_35 500.0 108.79 ! Nobs = 1 ANGLe C_30 C_33 C_36 500.0 112.09 ! Nobs = 1 ANGLe H_34 C_33 H_35 500.0 109.56 ! Nobs = 1 ANGLe H_34 C_33 C_36 500.0 108.80 ! Nobs = 1 ANGLe H_35 C_33 C_36 500.0 108.79 ! Nobs = 1 ANGLe C_33 C_36 O_37 500.0 117.26 ! Nobs = 1 ANGLe C_33 C_36 O_38 500.0 117.03 ! Nobs = 1 ANGLe O_37 C_36 O_38 500.0 125.71 ! Nobs = 1 ANGLe N_22 C_39 C_29 500.0 107.52 ! Nobs = 1 ANGLe N_22 C_39 C_40 500.0 130.04 ! Nobs = 1 ANGLe C_29 C_39 C_40 500.0 122.44 ! Nobs = 1 ANGLe C_39 C_40 H_41 500.0 118.24 ! Nobs = 1 ANGLe C_39 C_40 C_42 500.0 123.51 ! Nobs = 1 ANGLe H_41 C_40 C_42 500.0 118.25 ! Nobs = 1 ANGLe C_40 C_42 N_43 500.0 130.27 ! Nobs = 1 ANGLe C_40 C_42 C_45 500.0 121.79 ! Nobs = 1 ANGLe N_43 C_42 C_45 500.0 107.93 ! Nobs = 1 ANGLe C_42 N_43 H_44 500.0 124.01 ! Nobs = 1 ANGLe C_42 N_43 C_60 500.0 111.74 ! Nobs = 1 ANGLe H_44 N_43 C_60 500.0 124.25 ! Nobs = 1 ANGLe C_42 C_45 C_46 500.0 128.47 ! Nobs = 1 ANGLe C_42 C_45 C_55 500.0 105.75 ! Nobs = 1 ANGLe C_46 C_45 C_55 500.0 125.77 ! Nobs = 1 ANGLe C_45 C_46 H_47 500.0 108.57 ! Nobs = 1 ANGLe C_45 C_46 H_48 500.0 108.58 ! Nobs = 1 ANGLe C_45 C_46 C_49 500.0 113.03 ! Nobs = 1 ANGLe H_47 C_46 H_48 500.0 109.49 ! Nobs = 1 ANGLe H_47 C_46 C_49 500.0 108.56 ! Nobs = 1 ANGLe H_48 C_46 C_49 500.0 108.56 ! Nobs = 1 ANGLe C_46 C_49 H_50 500.0 108.60 ! Nobs = 1 ANGLe C_46 C_49 H_51 500.0 108.57 ! Nobs = 1 ANGLe C_46 C_49 C_52 500.0 112.96 ! Nobs = 1 ANGLe H_50 C_49 H_51 500.0 109.51 ! Nobs = 1 ANGLe H_50 C_49 C_52 500.0 108.59 ! Nobs = 1 ANGLe H_51 C_49 C_52 500.0 108.58 ! Nobs = 1 ANGLe C_49 C_52 O_53 500.0 117.09 ! Nobs = 1 ANGLe C_49 C_52 O_54 500.0 117.61 ! Nobs = 1 ANGLe O_53 C_52 O_54 500.0 125.29 ! Nobs = 1 ANGLe C_45 C_55 C_56 500.0 125.39 ! Nobs = 1 ANGLe C_45 C_55 C_60 500.0 108.23 ! Nobs = 1 ANGLe C_56 C_55 C_60 500.0 126.37 ! Nobs = 1 ANGLe C_55 C_56 H_57 500.0 109.52 ! Nobs = 1 ANGLe C_55 C_56 H_58 500.0 109.49 ! Nobs = 1 ANGLe C_55 C_56 H_59 500.0 109.51 ! Nobs = 1 ANGLe H_57 C_56 H_58 500.0 109.44 ! Nobs = 1 ANGLe H_57 C_56 H_59 500.0 109.43 ! Nobs = 1 ANGLe H_58 C_56 H_59 500.0 109.43 ! Nobs = 1 ANGLe N_43 C_60 C_55 500.0 106.34 ! Nobs = 1 ANGLe N_43 C_60 C_61 500.0 131.27 ! Nobs = 1 ANGLe C_55 C_60 C_61 500.0 122.34 ! Nobs = 1 ANGLe C_60 C_61 H_62 500.0 117.76 ! Nobs = 1 ANGLe C_60 C_61 C_63 500.0 124.49 ! Nobs = 1 ANGLe H_62 C_61 C_63 500.0 117.75 ! Nobs = 1 ANGLe C_61 C_63 N_64 500.0 131.48 ! Nobs = 1 ANGLe C_61 C_63 C_74 500.0 119.08 ! Nobs = 1 ! ANGLe N_64 C_63 C_74 500.0 109.43 ! Nobs = 1 ANGLe N_64 C_63 C_74 500.0 108.00 ! Nobs = 1 ANGLe C_63 N_64 H_65 500.0 123.97 ! Nobs = 1 ! ANGLe C_63 N_64 C_66 500.0 110.85 ! Nobs = 1 ANGLe C_63 N_64 C_66 500.0 108.00 ! Nobs = 1 ANGLe H_65 N_64 C_66 500.0 125.18 ! Nobs = 1 ANGLe N_64 C_66 O_67 500.0 125.00 ! Nobs = 1 ! ANGLe N_64 C_66 C_68 500.0 111.10 ! Nobs = 1 ANGLe N_64 C_66 C_68 500.0 108.00 ! Nobs = 1 ANGLe O_67 C_66 C_68 500.0 123.90 ! Nobs = 1 ! ANGLe C_66 C_68 H_69 500.0 115.37 ! Nobs = 1 ANGLe C_66 C_68 H_69 500.0 109.5 ! Nobs = 1 ANGLe C_66 C_68 C_70 500.0 111.60 ! Nobs = 1 ! ANGLe C_66 C_68 C_74 500.0 101.15 ! Nobs = 1 ANGLe C_66 C_68 C_74 500.0 108 ! Nobs = 1 ! ANGLe H_69 C_68 C_70 500.0 102.24 ! Nobs = 1 ANGLe H_69 C_68 C_70 500.0 109.50 ! Nobs = 1 ! ANGLe H_69 C_68 C_74 500.0 112.49 ! Nobs = 1 ANGLe H_69 C_68 C_74 500.0 109.50 ! Nobs = 1 ANGLe C_70 C_68 C_74 500.0 114.54 ! Nobs = 1 ANGLe C_68 C_70 H_71 500.0 109.48 ! Nobs = 1 ANGLe C_68 C_70 H_72 500.0 109.52 ! Nobs = 1 ANGLe C_68 C_70 H_73 500.0 109.49 ! Nobs = 1 ANGLe H_71 C_70 H_72 500.0 109.44 ! Nobs = 1 ANGLe H_71 C_70 H_73 500.0 109.44 ! Nobs = 1 ANGLe H_72 C_70 H_73 500.0 109.46 ! Nobs = 1 ! ANGLe C_63 C_74 C_68 500.0 101.29 ! Nobs = 1 ANGLe C_63 C_74 C_68 500.0 108.00 ! Nobs = 1 ! ANGLe C_63 C_74 H_75 500.0 115.18 ! Nobs = 1 ANGLe C_63 C_74 H_75 500.0 109.5 ! Nobs = 1 ANGLe C_63 C_74 C_76 500.0 111.59 ! Nobs = 1 ! ANGLe C_68 C_74 H_75 500.0 112.58 ! Nobs = 1 ANGLe C_68 C_74 H_75 500.0 109.5 ! Nobs = 1 ANGLe C_68 C_74 C_76 500.0 114.18 ! Nobs = 1 ! ANGLe H_75 C_74 C_76 500.0 102.53 ! Nobs = 1 ANGLe H_75 C_74 C_76 500.0 109.50 ! Nobs = 1 ANGLe C_74 C_76 H_77 500.0 103.40 ! Nobs = 1 ANGLe C_74 C_76 C_78 500.0 113.47 ! Nobs = 1 ANGLe C_74 C_76 S 500.0 113.20 ! Nobs = 1 ANGLe H_77 C_76 C_78 500.0 109.32 ! Nobs = 1 ANGLe H_77 C_76 S 500.0 109.62 ! Nobs = 1 ANGLe C_78 C_76 S 500.0 107.71 ! Nobs = 1 ANGLe C_76 C_78 H_79 500.0 109.51 ! Nobs = 1 ANGLe C_76 C_78 H_80 500.0 109.51 ! Nobs = 1 ANGLe C_76 C_78 H_81 500.0 109.53 ! Nobs = 1 ANGLe H_79 C_78 H_80 500.0 109.43 ! Nobs = 1 ANGLe H_79 C_78 H_81 500.0 109.43 ! Nobs = 1 ANGLe H_80 C_78 H_81 500.0 109.42 ! Nobs = 1 ANGLE CT S C_76 500.0 100.00 { Note: edit if necessary } DIHEdral H_2 C_1 C_5 H_6 750.0 0 60.00 ! Nobs = 1 ... Value = 59.60 DIHEdral H_2 C_1 C_5 H_7 750.0 0 -60.00 ! Nobs = 1 ... Value = -59.56 DIHEdral H_2 C_1 C_5 C_8 750.0 0 180.00 ! Nobs = 1 ... Value = -179.99 DIHEdral H_3 C_1 C_5 H_6 750.0 0 180.00 ! Nobs = 1 ... Value = 179.60 DIHEdral H_3 C_1 C_5 H_7 750.0 0 60.00 ! Nobs = 1 ... Value = 60.44 DIHEdral H_3 C_1 C_5 C_8 750.0 0 -60.00 ! Nobs = 1 ... Value = -59.99 DIHEdral H_4 C_1 C_5 H_6 750.0 0 -60.00 ! Nobs = 1 ... Value = -60.42 DIHEdral H_4 C_1 C_5 H_7 750.0 0 180.00 ! Nobs = 1 ... Value = -179.59 DIHEdral H_4 C_1 C_5 C_8 750.0 0 60.00 ! Nobs = 1 ... Value = 59.98 DIHEdral C_1 C_5 C_8 C_9 750.0 0 90.00 ! Nobs = 1 ... Value = 95.30 DIHEdral C_1 C_5 C_8 C_14 750.0 0 -90.00 ! Nobs = 1 ... Value = -84.12 DIHEdral C_5 C_8 C_9 C_10 750.0 0 0.00 ! Nobs = 1 ... Value = 0.24 DIHEdral C_5 C_8 C_9 C_18 750.0 0 180.00 ! Nobs = 1 ... Value = -179.56 DIHEdral C_14 C_8 C_9 C_10 750.0 0 180.00 ! Nobs = 1 ... Value = 179.75 DIHEdral C_14 C_8 C_9 C_18 750.0 0 0.00 ! Nobs = 1 ... Value = -0.05 DIHEdral C_5 C_8 C_14 O_15 750.0 0 0.00 ! Nobs = 1 ... Value = -1.42 DIHEdral C_5 C_8 C_14 N_16 750.0 0 180.00 ! Nobs = 1 ... Value = 179.29 DIHEdral C_9 C_8 C_14 O_15 750.0 0 180.00 ! Nobs = 1 ... Value = 179.04 DIHEdral C_9 C_8 C_14 N_16 750.0 0 0.00 ! Nobs = 1 ... Value = -0.25 DIHEdral C_8 C_9 C_10 H_11 750.0 0 0.00 ! Nobs = 1 ... Value = 0.22 DIHEdral C_8 C_9 C_10 H_12 750.0 0 120.00 ! Nobs = 1 ... Value = 120.22 DIHEdral C_8 C_9 C_10 H_13 750.0 0 -120.00 ! Nobs = 1 ... Value = -119.78 DIHEdral C_18 C_9 C_10 H_11 750.0 0 180.00 ! Nobs = 1 ... Value = 179.98 DIHEdral C_18 C_9 C_10 H_12 750.0 0 -60.00 ! Nobs = 1 ... Value = -60.02 DIHEdral C_18 C_9 C_10 H_13 750.0 0 60.00 ! Nobs = 1 ... Value = 59.98 DIHEdral C_8 C_9 C_18 N_16 750.0 0 0.00 ! Nobs = 1 ... Value = 0.32 DIHEdral C_8 C_9 C_18 C_19 750.0 0 180.00 ! Nobs = 1 ... Value = 179.63 DIHEdral C_10 C_9 C_18 N_16 750.0 0 180.00 ! Nobs = 1 ... Value = -179.47 DIHEdral C_10 C_9 C_18 C_19 750.0 0 0.00 ! Nobs = 1 ... Value = -0.16 DIHEdral C_8 C_14 N_16 H_17 750.0 0 180.00 ! Nobs = 1 ... Value = 179.80 DIHEdral C_8 C_14 N_16 C_18 750.0 0 0.00 ! Nobs = 1 ... Value = 0.47 DIHEdral O_15 C_14 N_16 H_17 750.0 0 0.00 ! Nobs = 1 ... Value = 0.51 DIHEdral O_15 C_14 N_16 C_18 750.0 0 180.00 ! Nobs = 1 ... Value = -178.82 DIHEdral C_14 N_16 C_18 C_9 750.0 0 0.00 ! Nobs = 1 ... Value = -0.48 DIHEdral C_14 N_16 C_18 C_19 750.0 0 180.00 ! Nobs = 1 ... Value = -179.66 DIHEdral H_17 N_16 C_18 C_9 750.0 0 180.00 ! Nobs = 1 ... Value = -179.81 DIHEdral H_17 N_16 C_18 C_19 750.0 0 0.00 ! Nobs = 1 ... Value = 1.01 ! bridging methine ! DIHEdral C_9 C_18 C_19 H_20 750.0 0 0.00 ! Nobs = 1 ... Value = 0.57 ! DIHEdral C_9 C_18 C_19 C_21 750.0 0 180.00 ! Nobs = 1 ... Value = -179.41 ! bridging methine ! DIHEdral N_16 C_18 C_19 H_20 750.0 0 180.00 ! Nobs = 1 ... Value = 179.67 ! DIHEdral N_16 C_18 C_19 C_21 750.0 0 0.00 ! Nobs = 1 ... Value = -0.31 ! DIHEdral C_18 C_19 C_21 N_22 750.0 0 180.00 ! Nobs = 1 ... Value = 173.34 ! DIHEdral C_18 C_19 C_21 C_24 750.0 0 0.00 ! Nobs = 1 ... Value = -5.50 ! bridging methine ! DIHEdral H_20 C_19 C_21 N_22 750.0 0 0.00 ! Nobs = 1 ... Value = -6.64 ! bridging methine ! DIHEdral H_20 C_19 C_21 C_24 750.0 0 180.00 ! Nobs = 1 ... Value = 174.52 DIHEdral C_19 C_21 N_22 H_23 750.0 0 0.00 ! Nobs = 1 ... Value = 1.59 DIHEdral C_19 C_21 N_22 C_39 750.0 0 180.00 ! Nobs = 1 ... Value = -178.69 DIHEdral C_24 C_21 N_22 H_23 750.0 0 180.00 ! Nobs = 1 ... Value = -179.34 DIHEdral C_24 C_21 N_22 C_39 750.0 0 0.00 ! Nobs = 1 ... Value = 0.38 DIHEdral C_19 C_21 C_24 C_25 750.0 0 0.00 ! Nobs = 1 ... Value = -3.79 DIHEdral C_19 C_21 C_24 C_29 750.0 0 180.00 ! Nobs = 1 ... Value = 178.06 DIHEdral N_22 C_21 C_24 C_25 750.0 0 180.00 ! Nobs = 1 ... Value = 177.21 DIHEdral N_22 C_21 C_24 C_29 750.0 0 0.00 ! Nobs = 1 ... Value = -0.94 DIHEdral C_21 N_22 C_39 C_29 750.0 0 0.00 ! Nobs = 1 ... Value = 0.33 DIHEdral C_21 N_22 C_39 C_40 750.0 0 180.00 ! Nobs = 1 ... Value = 179.76 DIHEdral H_23 N_22 C_39 C_29 750.0 0 180.00 ! Nobs = 1 ... Value = -179.95 DIHEdral H_23 N_22 C_39 C_40 750.0 0 0.00 ! Nobs = 1 ... Value = -0.51 DIHEdral C_21 C_24 C_25 H_26 750.0 0 0.00 ! Nobs = 1 ... Value = 2.12 DIHEdral C_21 C_24 C_25 H_27 750.0 0 120.00 ! Nobs = 1 ... Value = 122.06 DIHEdral C_21 C_24 C_25 H_28 750.0 0 -120.00 ! Nobs = 1 ... Value = -117.89 DIHEdral C_29 C_24 C_25 H_26 750.0 0 180.00 ! Nobs = 1 ... Value = -179.99 DIHEdral C_29 C_24 C_25 H_27 750.0 0 -60.00 ! Nobs = 1 ... Value = -60.04 DIHEdral C_29 C_24 C_25 H_28 750.0 0 60.00 ! Nobs = 1 ... Value = 60.00 DIHEdral C_21 C_24 C_29 C_30 750.0 0 180.00 ! Nobs = 1 ... Value = -178.37 DIHEdral C_21 C_24 C_29 C_39 750.0 0 0.00 ! Nobs = 1 ... Value = 1.13 DIHEdral C_25 C_24 C_29 C_30 750.0 0 0.00 ! Nobs = 1 ... Value = 3.34 DIHEdral C_25 C_24 C_29 C_39 750.0 0 180.00 ! Nobs = 1 ... Value = -177.16 DIHEdral C_24 C_29 C_30 C_33 750.0 0 90.00 ! Nobs = 1 ... Value = 93.39 DIHEdral C_39 C_29 C_30 C_33 750.0 0 -90.00 ! Nobs = 1 ... Value = -86.00 DIHEdral C_24 C_29 C_39 N_22 750.0 0 0.00 ! Nobs = 1 ... Value = -0.90 DIHEdral C_24 C_29 C_39 C_40 750.0 0 180.00 ! Nobs = 1 ... Value = 179.61 DIHEdral C_30 C_29 C_39 N_22 750.0 0 180.00 ! Nobs = 1 ... Value = 178.59 DIHEdral C_30 C_29 C_39 C_40 750.0 0 0.00 ! Nobs = 1 ... Value = -0.90 DIHEdral C_29 C_30 C_33 H_34 750.0 0 180.00 ! Nobs = 1 ... Value = 176.88 DIHEdral C_29 C_30 C_33 H_35 750.0 0 60.00 ! Nobs = 1 ... Value = 57.58 DIHEdral C_29 C_30 C_33 C_36 750.0 0 -60.00 ! Nobs = 1 ... Value = -62.77 DIHEdral H_31 C_30 C_33 H_34 750.0 0 -60.00 ! Nobs = 1 ... Value = -62.63 DIHEdral H_31 C_30 C_33 H_35 750.0 0 180.00 ! Nobs = 1 ... Value = 178.07 DIHEdral H_31 C_30 C_33 C_36 750.0 0 60.00 ! Nobs = 1 ... Value = 57.72 DIHEdral H_32 C_30 C_33 H_34 750.0 0 60.00 ! Nobs = 1 ... Value = 56.43 DIHEdral H_32 C_30 C_33 H_35 750.0 0 -60.00 ! Nobs = 1 ... Value = -62.87 DIHEdral H_32 C_30 C_33 C_36 750.0 0 180.00 ! Nobs = 1 ... Value = 176.78 DIHEdral C_30 C_33 C_36 O_37 750.0 0 -90.00 ! Nobs = 1 ... Value = -92.61 DIHEdral C_30 C_33 C_36 O_38 750.0 0 90.00 ! Nobs = 1 ... Value = 87.09 DIHEdral N_22 C_39 C_40 H_41 750.0 0 180.00 ! Nobs = 1 ... Value = -174.78 DIHEdral N_22 C_39 C_40 C_42 750.0 0 0.00 ! Nobs = 1 ... Value = 5.21 DIHEdral C_29 C_39 C_40 H_41 750.0 0 0.00 ! Nobs = 1 ... Value = 4.58 DIHEdral C_29 C_39 C_40 C_42 750.0 0 180.00 ! Nobs = 1 ... Value = -175.43 DIHEdral C_39 C_40 C_42 N_43 750.0 0 0.00 ! Nobs = 1 ... Value = 8.70 DIHEdral C_39 C_40 C_42 C_45 750.0 0 180.00 ! Nobs = 1 ... Value = -172.60 DIHEdral H_41 C_40 C_42 N_43 750.0 0 180.00 ! Nobs = 1 ... Value = -171.31 DIHEdral H_41 C_40 C_42 C_45 750.0 0 0.00 ! Nobs = 1 ... Value = 7.40 DIHEdral C_40 C_42 N_43 H_44 750.0 0 0.00 ! Nobs = 1 ... Value = -0.93 DIHEdral C_40 C_42 N_43 C_60 750.0 0 180.00 ! Nobs = 1 ... Value = 179.79 DIHEdral C_45 C_42 N_43 H_44 750.0 0 180.00 ! Nobs = 1 ... Value = -179.77 DIHEdral C_45 C_42 N_43 C_60 750.0 0 0.00 ! Nobs = 1 ... Value = 0.95 DIHEdral C_40 C_42 C_45 C_46 750.0 0 0.00 ! Nobs = 1 ... Value = -1.12 DIHEdral C_40 C_42 C_45 C_55 750.0 0 180.00 ! Nobs = 1 ... Value = 179.92 DIHEdral N_43 C_42 C_45 C_46 750.0 0 180.00 ! Nobs = 1 ... Value = 177.84 DIHEdral N_43 C_42 C_45 C_55 750.0 0 0.00 ! Nobs = 1 ... Value = -1.12 DIHEdral C_42 N_43 C_60 C_55 750.0 0 0.00 ! Nobs = 1 ... Value = -0.36 DIHEdral C_42 N_43 C_60 C_61 750.0 0 180.00 ! Nobs = 1 ... Value = -177.57 DIHEdral H_44 N_43 C_60 C_55 750.0 0 180.00 ! Nobs = 1 ... Value = -179.64 DIHEdral H_44 N_43 C_60 C_61 750.0 0 0.00 ! Nobs = 1 ... Value = 3.15 DIHEdral C_42 C_45 C_46 C_49 750.0 0 -90.00 ! Nobs = 1 ... Value = -88.55 DIHEdral C_55 C_45 C_46 C_49 750.0 0 90.00 ! Nobs = 1 ... Value = 90.21 DIHEdral C_42 C_45 C_55 C_56 750.0 0 180.00 ! Nobs = 1 ... Value = -177.86 DIHEdral C_42 C_45 C_55 C_60 750.0 0 0.00 ! Nobs = 1 ... Value = 0.91 DIHEdral C_46 C_45 C_55 C_56 750.0 0 0.00 ! Nobs = 1 ... Value = 3.15 DIHEdral C_46 C_45 C_55 C_60 750.0 0 180.00 ! Nobs = 1 ... Value = -178.09 DIHEdral C_45 C_46 C_49 H_50 750.0 0 180.00 ! Nobs = 1 ... Value = 173.82 DIHEdral C_45 C_46 C_49 H_51 750.0 0 60.00 ! Nobs = 1 ... Value = 54.83 DIHEdral C_45 C_46 C_49 C_52 750.0 0 -60.00 ! Nobs = 1 ... Value = -65.66 DIHEdral H_47 C_46 C_49 H_50 750.0 0 -60.00 ! Nobs = 1 ... Value = -65.66 DIHEdral H_47 C_46 C_49 H_51 750.0 0 180.00 ! Nobs = 1 ... Value = 175.35 DIHEdral H_47 C_46 C_49 C_52 750.0 0 60.00 ! Nobs = 1 ... Value = 54.86 DIHEdral H_48 C_46 C_49 H_50 750.0 0 60.00 ! Nobs = 1 ... Value = 53.30 DIHEdral H_48 C_46 C_49 H_51 750.0 0 -60.00 ! Nobs = 1 ... Value = -65.70 DIHEdral H_48 C_46 C_49 C_52 750.0 0 180.00 ! Nobs = 1 ... Value = 173.81 DIHEdral C_46 C_49 C_52 O_53 750.0 0 90.00 ! Nobs = 1 ... Value = 90.98 DIHEdral C_46 C_49 C_52 O_54 750.0 0 -90.00 ! Nobs = 1 ... Value = -87.99 DIHEdral C_45 C_55 C_56 H_57 750.0 0 0.00 ! Nobs = 1 ... Value = -1.47 DIHEdral C_45 C_55 C_56 H_58 750.0 0 120.00 ! Nobs = 1 ... Value = 118.54 DIHEdral C_45 C_55 C_56 H_59 750.0 0 -120.00 ! Nobs = 1 ... Value = -121.47 DIHEdral C_60 C_55 C_56 H_57 750.0 0 180.00 ! Nobs = 1 ... Value = 179.99 DIHEdral C_60 C_55 C_56 H_58 750.0 0 -60.00 ! Nobs = 1 ... Value = -60.00 DIHEdral C_60 C_55 C_56 H_59 750.0 0 60.00 ! Nobs = 1 ... Value = 59.99 DIHEdral C_45 C_55 C_60 N_43 750.0 0 0.00 ! Nobs = 1 ... Value = -0.36 DIHEdral C_45 C_55 C_60 C_61 750.0 0 180.00 ! Nobs = 1 ... Value = 177.15 DIHEdral C_56 C_55 C_60 N_43 750.0 0 180.00 ! Nobs = 1 ... Value = 178.38 DIHEdral C_56 C_55 C_60 C_61 750.0 0 0.00 ! Nobs = 1 ... Value = -4.10 DIHEdral N_43 C_60 C_61 H_62 750.0 0 180.00 ! Nobs = 1 ... Value = -174.13 DIHEdral N_43 C_60 C_61 C_63 750.0 0 0.00 ! Nobs = 1 ... Value = 5.89 DIHEdral C_55 C_60 C_61 H_62 750.0 0 0.00 ! Nobs = 1 ... Value = 9.05 DIHEdral C_55 C_60 C_61 C_63 750.0 0 180.00 ! Nobs = 1 ... Value = -170.93 DIHEdral C_60 C_61 C_63 N_64 750.0 0 0.00 ! Nobs = 1 ... Value = 0.79 DIHEdral C_60 C_61 C_63 C_74 750.0 0 180.00 ! Nobs = 1 ... Value = 179.68 DIHEdral H_62 C_61 C_63 N_64 750.0 0 180.00 ! Nobs = 1 ... Value = -179.19 DIHEdral H_62 C_61 C_63 C_74 750.0 0 0.00 ! Nobs = 1 ... Value = -0.30 DIHEdral C_61 C_63 N_64 H_65 750.0 0 0.00 ! Nobs = 1 ... Value = 9.84 ! DIHEdral N_64 C_63 C_74 C_76 750.0 0 90.00 ! Nobs = 1 ... Value = 99.37 DIHEdral N_64 C_63 C_74 C_76 750.0 0 120.00 ! Nobs = 1 ... Value = 99.37 DIHEdral C_63 N_64 C_66 O_67 750.0 0 180.00 ! Nobs = 1 ... Value = -174.30 DIHEdral C_63 N_64 C_66 C_68 750.0 0 0.00 ! Nobs = 1 ... Value = 5.36 DIHEdral H_65 N_64 C_66 O_67 750.0 0 0.00 ! Nobs = 1 ... Value = 6.08 DIHEdral H_65 N_64 C_66 C_68 750.0 0 180.00 ! Nobs = 1 ... Value = -174.26 DIHEdral C_66 C_68 C_70 H_71 750.0 0 60.00 ! Nobs = 1 ... Value = 65.82 DIHEdral C_66 C_68 C_70 H_72 750.0 0 180.00 ! Nobs = 1 ... Value = -174.18 DIHEdral C_66 C_68 C_70 H_73 750.0 0 -60.00 ! Nobs = 1 ... Value = -54.16 DIHEdral H_69 C_68 C_70 H_71 750.0 0 -60.00 ! Nobs = 1 ... Value = -58.05 DIHEdral H_69 C_68 C_70 H_72 750.0 0 60.00 ! Nobs = 1 ... Value = 61.95 DIHEdral H_69 C_68 C_70 H_73 750.0 0 180.00 ! Nobs = 1 ... Value = -178.03 DIHEdral C_74 C_68 C_70 H_71 750.0 0 180.00 ! Nobs = 1 ... Value = 179.99 DIHEdral C_74 C_68 C_70 H_72 750.0 0 -60.00 ! Nobs = 1 ... Value = -60.01 DIHEdral C_74 C_68 C_70 H_73 750.0 0 60.00 ! Nobs = 1 ... Value = 60.01 !! DIHEdral C_66 C_68 C_74 C_76 750.0 0 -90.00 ! Nobs = 1 ... Value = -96.95 DIHEdral C_66 C_68 C_74 C_76 750.0 0 -120.00 ! Nobs = 1 ... Value = -96.95 !! DIHEdral H_69 C_68 C_74 H_75 750.0 0 -90.00 ! Nobs = 1 ... Value = -89.66 DIHEdral H_69 C_68 C_74 H_75 750.0 0 -120.00 ! Nobs = 1 ... Value = -89.66 !! DIHEdral C_70 C_68 C_74 C_63 750.0 0 -90.00 ! Nobs = 1 ... Value = -97.04 DIHEdral C_70 C_68 C_74 C_63 750.0 0 -120.00 ! Nobs = 1 ... Value = -97.04 DIHEdral C_63 C_74 C_76 S 750.0 0 60.00 ! Nobs = 1 ... Value = 68.74 DIHEdral C_68 C_74 C_76 H_77 750.0 0 60.00 ! Nobs = 1 ... Value = 64.32 DIHEdral C_68 C_74 C_76 C_78 750.0 0 -60.00 ! Nobs = 1 ... Value = -53.99 DIHEdral C_68 C_74 C_76 S 750.0 0 180.00 ! Nobs = 1 ... Value = -177.15 DIHEdral H_75 C_74 C_76 H_77 750.0 0 180.00 ! Nobs = 1 ... Value = -173.62 DIHEdral H_75 C_74 C_76 C_78 750.0 0 60.00 ! Nobs = 1 ... Value = 68.08 DIHEdral H_75 C_74 C_76 S 750.0 0 -60.00 ! Nobs = 1 ... Value = -55.08 DIHEdral C_74 C_76 C_78 H_79 750.0 0 60.00 ! Nobs = 1 ... Value = 53.88 DIHEdral C_74 C_76 C_78 H_80 750.0 0 180.00 ! Nobs = 1 ... Value = 173.88 DIHEdral C_74 C_76 C_78 H_81 750.0 0 -60.00 ! Nobs = 1 ... Value = -66.12 DIHEdral H_77 C_76 C_78 H_79 750.0 0 -60.00 ! Nobs = 1 ... Value = -60.94 DIHEdral H_77 C_76 C_78 H_80 750.0 0 60.00 ! Nobs = 1 ... Value = 59.06 DIHEdral H_77 C_76 C_78 H_81 750.0 0 180.00 ! Nobs = 1 ... Value = 179.05 DIHEdral S C_76 C_78 H_79 750.0 0 180.00 ! Nobs = 1 ... Value = -180.00 DIHEdral S C_76 C_78 H_80 750.0 0 -60.00 ! Nobs = 1 ... Value = -59.99 DIHEdral S C_76 C_78 H_81 750.0 0 60.00 ! Nobs = 1 ... Value = 60.00 { Note: edit if necessary } IMPRoper C_1 H_2 H_3 H_4 750.0 0 35.000 ! Nobs = 1 ... Value = 35.287 IMPRoper C_5 C_1 H_6 H_7 750.0 0 35.000 ! Nobs = 1 ... Value = 33.428 IMPRoper C_8 C_5 C_9 C_14 750.0 0 0.000 ! Nobs = 1 ... Value = 0.332 IMPRoper C_9 C_8 C_10 C_18 750.0 0 0.000 ! Nobs = 1 ... Value = 0.128 IMPRoper C_10 C_9 H_11 H_12 750.0 0 -35.000 ! Nobs = 1 ... Value = -32.843 IMPRoper C_14 C_8 O_15 N_16 750.0 0 0.000 ! Nobs = 1 ... Value = 0.456 IMPRoper N_16 C_14 H_17 C_18 750.0 0 0.000 ! Nobs = 1 ... Value = 0.454 IMPRoper C_18 C_9 N_16 C_19 750.0 0 0.000 ! Nobs = 1 ... Value = -0.379 ! bridging methine ! IMPRoper C_19 C_18 H_20 C_21 750.0 0 0.000 ! Nobs = 1 ... Value = 0.010 IMPRoper C_21 C_19 N_22 C_24 750.0 0 0.000 ! Nobs = 1 ... Value = 0.625 IMPRoper N_22 C_21 H_23 C_39 750.0 0 0.000 ! Nobs = 1 ... Value = -0.181 IMPRoper C_24 C_21 C_25 C_29 750.0 0 0.000 ! Nobs = 1 ... Value = 1.225 IMPRoper C_25 C_24 H_26 H_27 750.0 0 -35.000 ! Nobs = 1 ... Value = -32.919 IMPRoper C_29 C_24 C_30 C_39 750.0 0 0.000 ! Nobs = 1 ... Value = -0.330 IMPRoper C_30 C_29 H_31 H_32 750.0 0 35.000 ! Nobs = 1 ... Value = 33.396 IMPRoper C_33 C_30 H_34 H_35 750.0 0 35.000 ! Nobs = 1 ... Value = 33.322 IMPRoper C_36 C_33 O_37 O_38 750.0 0 0.000 ! Nobs = 1 ... Value = -0.170 IMPRoper C_39 N_22 C_29 C_40 750.0 0 0.000 ! Nobs = 1 ... Value = -0.276 ! bridging methine ! IMPRoper C_40 C_39 H_41 C_42 750.0 0 0.000 ! Nobs = 1 ... Value = -0.003 IMPRoper C_42 C_40 N_43 C_45 750.0 0 0.000 ! Nobs = 1 ... Value = -0.785 IMPRoper N_43 C_42 H_44 C_60 750.0 0 0.000 ! Nobs = 1 ... Value = 0.478 IMPRoper C_45 C_42 C_46 C_55 750.0 0 0.000 ! Nobs = 1 ... Value = 0.695 IMPRoper C_46 C_45 H_47 H_48 750.0 0 35.000 ! Nobs = 1 ... Value = 33.477 IMPRoper C_49 C_46 H_50 H_51 750.0 0 35.000 ! Nobs = 1 ... Value = 33.493 IMPRoper C_52 C_49 O_53 O_54 750.0 0 0.000 ! Nobs = 1 ... Value = 0.578 IMPRoper C_55 C_45 C_56 C_60 750.0 0 0.000 ! Nobs = 1 ... Value = -0.804 IMPRoper C_56 C_55 H_57 H_58 750.0 0 -35.000 ! Nobs = 1 ... Value = -32.856 IMPRoper C_60 N_43 C_55 C_61 750.0 0 0.000 ! Nobs = 1 ... Value = 1.327 ! bridging methine ! IMPRoper C_61 C_60 H_62 C_63 750.0 0 0.000 ! Nobs = 1 ... Value = 0.011 IMPRoper C_63 C_61 N_64 C_74 750.0 0 0.000 ! Nobs = 1 ... Value = -0.710 IMPRoper N_64 C_63 H_65 C_66 750.0 0 0.000 ! Nobs = 1 ... Value = 0.246 IMPRoper C_66 N_64 O_67 C_68 750.0 0 0.000 ! Nobs = 1 ... Value = -0.227 ! >>> NOTE - unusual value for following improper : 41.49 reset to +35.0 IMPRoper C_68 C_66 H_69 C_70 750.0 0 35.000 ! Nobs = 1 ... Value = 41.494 IMPRoper C_70 C_68 H_71 H_72 750.0 0 -35.000 ! Nobs = 1 ... Value = -32.894 ! >>> NOTE - unusual value for following improper : 25.56 reset to +35.0 IMPRoper C_74 C_63 C_68 H_75 750.0 0 35.000 ! Nobs = 1 ... Value = 25.563 IMPRoper C_76 C_74 H_77 C_78 750.0 0 35.000 ! Nobs = 1 ... Value = 37.390 IMPRoper C_78 C_76 H_79 H_80 750.0 0 -35.000 ! Nobs = 1 ... Value = -32.889 !flatness dihedrals changed to impropers IMPRoper C_5 C_8 C_9 C_10 750.0 0 0.00 ! Nobs = 1 ... Value = 0.24 IMPRoper C_5 C_8 C_9 C_18 750.0 0 180.00 ! Nobs = 1 ... Value = -179.56 IMPRoper C_14 C_8 C_9 C_10 750.0 0 180.00 ! Nobs = 1 ... Value = 179.75 IMPRoper C_14 C_8 C_9 C_18 750.0 0 0.00 ! Nobs = 1 ... Value = -0.05 IMPRoper C_5 C_8 C_14 O_15 750.0 0 0.00 ! Nobs = 1 ... Value = -1.42 IMPRoper C_5 C_8 C_14 N_16 750.0 0 180.00 ! Nobs = 1 ... Value = 179.29 IMPRoper C_9 C_8 C_14 O_15 750.0 0 180.00 ! Nobs = 1 ... Value = 179.04 IMPRoper C_9 C_8 C_14 N_16 750.0 0 0.00 ! Nobs = 1 ... Value = -0.25 IMPRoper C_8 C_9 C_18 N_16 750.0 0 0.00 ! Nobs = 1 ... Value = 0.32 IMPRoper C_8 C_9 C_18 C_19 750.0 0 180.00 ! Nobs = 1 ... Value = 179.63 IMPRoper C_10 C_9 C_18 N_16 750.0 0 180.00 ! Nobs = 1 ... Value = -179.47 IMPRoper C_10 C_9 C_18 C_19 750.0 0 0.00 ! Nobs = 1 ... Value = -0.16 IMPRoper C_8 C_14 N_16 H_17 750.0 0 180.00 ! Nobs = 1 ... Value = 179.80 IMPRoper C_8 C_14 N_16 C_18 750.0 0 0.00 ! Nobs = 1 ... Value = 0.47 IMPRoper O_15 C_14 N_16 H_17 750.0 0 0.00 ! Nobs = 1 ... Value = 0.51 IMPRoper O_15 C_14 N_16 C_18 750.0 0 180.00 ! Nobs = 1 ... Value = -178.82 IMPRoper C_14 N_16 C_18 C_9 750.0 0 0.00 ! Nobs = 1 ... Value = -0.48 IMPRoper C_14 N_16 C_18 C_19 750.0 0 180.00 ! Nobs = 1 ... Value = -179.66 IMPRoper H_17 N_16 C_18 C_9 750.0 0 180.00 ! Nobs = 1 ... Value = -179.81 IMPRoper H_17 N_16 C_18 C_19 750.0 0 0.00 ! Nobs = 1 ... Value = 1.01 ! bridging methine ! IMPRoper C_9 C_18 C_19 H_20 750.0 0 0.00 ! Nobs = 1 ... Value = 0.57 ! bridging methine ! IMPRoper C_9 C_18 C_19 C_21 750.0 0 180.00 ! Nobs = 1 ... Value = -179.41 ! bridging methine ! IMPRoper N_16 C_18 C_19 H_20 750.0 0 180.00 ! Nobs = 1 ... Value = 179.67 ! bridging methine ! IMPRoper N_16 C_18 C_19 C_21 750.0 0 0.00 ! Nobs = 1 ... Value = -0.31 ! bridging methine ! IMPRoper C_18 C_19 C_21 N_22 750.0 0 180.00 ! Nobs = 1 ... Value = 173.34 ! bridging methine ! IMPRoper C_18 C_19 C_21 C_24 750.0 0 0.00 ! Nobs = 1 ... Value = -5.50 ! bridging methine ! IMPRoper H_20 C_19 C_21 N_22 750.0 0 0.00 ! Nobs = 1 ... Value = -6.64 ! bridging methine ! IMPRoper H_20 C_19 C_21 C_24 750.0 0 180.00 ! Nobs = 1 ... Value = 174.52 IMPRoper C_19 C_21 N_22 H_23 750.0 0 0.00 ! Nobs = 1 ... Value = 1.59 IMPRoper C_19 C_21 N_22 C_39 750.0 0 180.00 ! Nobs = 1 ... Value = -178.69 IMPRoper C_24 C_21 N_22 H_23 750.0 0 180.00 ! Nobs = 1 ... Value = -179.34 IMPRoper C_24 C_21 N_22 C_39 750.0 0 0.00 ! Nobs = 1 ... Value = 0.38 IMPRoper C_19 C_21 C_24 C_25 750.0 0 0.00 ! Nobs = 1 ... Value = -3.79 IMPRoper C_19 C_21 C_24 C_29 750.0 0 180.00 ! Nobs = 1 ... Value = 178.06 IMPRoper N_22 C_21 C_24 C_25 750.0 0 180.00 ! Nobs = 1 ... Value = 177.21 IMPRoper N_22 C_21 C_24 C_29 750.0 0 0.00 ! Nobs = 1 ... Value = -0.94 IMPRoper C_21 N_22 C_39 C_29 750.0 0 0.00 ! Nobs = 1 ... Value = 0.33 IMPRoper C_21 N_22 C_39 C_40 750.0 0 180.00 ! Nobs = 1 ... Value = 179.76 IMPRoper H_23 N_22 C_39 C_29 750.0 0 180.00 ! Nobs = 1 ... Value = -179.95 IMPRoper H_23 N_22 C_39 C_40 750.0 0 0.00 ! Nobs = 1 ... Value = -0.51 IMPRoper C_21 C_24 C_29 C_30 750.0 0 180.00 ! Nobs = 1 ... Value = -178.37 IMPRoper C_21 C_24 C_29 C_39 750.0 0 0.00 ! Nobs = 1 ... Value = 1.13 IMPRoper C_25 C_24 C_29 C_30 750.0 0 0.00 ! Nobs = 1 ... Value = 3.34 IMPRoper C_25 C_24 C_29 C_39 750.0 0 180.00 ! Nobs = 1 ... Value = -177.16 IMPRoper C_24 C_29 C_39 N_22 750.0 0 0.00 ! Nobs = 1 ... Value = -0.90 IMPRoper C_24 C_29 C_39 C_40 750.0 0 180.00 ! Nobs = 1 ... Value = 179.61 IMPRoper C_30 C_29 C_39 N_22 750.0 0 180.00 ! Nobs = 1 ... Value = 178.59 IMPRoper C_30 C_29 C_39 C_40 750.0 0 0.00 ! Nobs = 1 ... Value = -0.90 ! bridging methine ! IMPRoper N_22 C_39 C_40 H_41 750.0 0 180.00 ! Nobs = 1 ... Value = -174.78 ! bridging methine ! IMPRoper N_22 C_39 C_40 C_42 750.0 0 0.00 ! Nobs = 1 ... Value = 5.21 ! bridging methine ! IMPRoper C_29 C_39 C_40 H_41 750.0 0 0.00 ! Nobs = 1 ... Value = 4.58 ! bridging methine ! IMPRoper C_29 C_39 C_40 C_42 750.0 0 180.00 ! Nobs = 1 ... Value = -175.43 ! bridging methine ! IMPRoper C_39 C_40 C_42 N_43 750.0 0 0.00 ! Nobs = 1 ... Value = 8.70 ! bridging methine ! IMPRoper C_39 C_40 C_42 C_45 750.0 0 180.00 ! Nobs = 1 ... Value = -172.60 ! bridging methine ! IMPRoper H_41 C_40 C_42 N_43 750.0 0 180.00 ! Nobs = 1 ... Value = -171.31 ! bridging methine ! IMPRoper H_41 C_40 C_42 C_45 750.0 0 0.00 ! Nobs = 1 ... Value = 7.40 IMPRoper C_40 C_42 N_43 H_44 750.0 0 0.00 ! Nobs = 1 ... Value = -0.93 IMPRoper C_40 C_42 N_43 C_60 750.0 0 180.00 ! Nobs = 1 ... Value = 179.79 IMPRoper C_45 C_42 N_43 H_44 750.0 0 180.00 ! Nobs = 1 ... Value = -179.77 IMPRoper C_45 C_42 N_43 C_60 750.0 0 0.00 ! Nobs = 1 ... Value = 0.95 IMPRoper C_40 C_42 C_45 C_46 750.0 0 0.00 ! Nobs = 1 ... Value = -1.12 IMPRoper C_40 C_42 C_45 C_55 750.0 0 180.00 ! Nobs = 1 ... Value = 179.92 IMPRoper N_43 C_42 C_45 C_46 750.0 0 180.00 ! Nobs = 1 ... Value = 177.84 IMPRoper N_43 C_42 C_45 C_55 750.0 0 0.00 ! Nobs = 1 ... Value = -1.12 IMPRoper C_42 N_43 C_60 C_55 750.0 0 0.00 ! Nobs = 1 ... Value = -0.36 IMPRoper C_42 N_43 C_60 C_61 750.0 0 180.00 ! Nobs = 1 ... Value = -177.57 IMPRoper H_44 N_43 C_60 C_55 750.0 0 180.00 ! Nobs = 1 ... Value = -179.64 IMPRoper H_44 N_43 C_60 C_61 750.0 0 0.00 ! Nobs = 1 ... Value = 3.15 IMPRoper C_42 C_45 C_55 C_56 750.0 0 180.00 ! Nobs = 1 ... Value = -177.86 IMPRoper C_42 C_45 C_55 C_60 750.0 0 0.00 ! Nobs = 1 ... Value = 0.91 IMPRoper C_46 C_45 C_55 C_56 750.0 0 0.00 ! Nobs = 1 ... Value = 3.15 IMPRoper C_46 C_45 C_55 C_60 750.0 0 180.00 ! Nobs = 1 ... Value = -178.09 IMPRoper C_45 C_55 C_60 N_43 750.0 0 0.00 ! Nobs = 1 ... Value = -0.36 IMPRoper C_45 C_55 C_60 C_61 750.0 0 180.00 ! Nobs = 1 ... Value = 177.15 IMPRoper C_56 C_55 C_60 N_43 750.0 0 180.00 ! Nobs = 1 ... Value = 178.38 IMPRoper C_56 C_55 C_60 C_61 750.0 0 0.00 ! Nobs = 1 ... Value = -4.10 ! bridging methine ! IMPRoper N_43 C_60 C_61 H_62 750.0 0 180.00 ! Nobs = 1 ... Value = -174.13 ! bridging methine ! IMPRoper N_43 C_60 C_61 C_63 750.0 0 0.00 ! Nobs = 1 ... Value = 5.89 ! bridging methine ! IMPRoper C_55 C_60 C_61 H_62 750.0 0 0.00 ! Nobs = 1 ... Value = 9.05 ! bridging methine ! IMPRoper C_55 C_60 C_61 C_63 750.0 0 180.00 ! Nobs = 1 ... Value = -170.93 ! bridging methine ! IMPRoper C_60 C_61 C_63 N_64 750.0 0 0.00 ! Nobs = 1 ... Value = 0.79 ! bridging methine ! IMPRoper C_60 C_61 C_63 C_74 750.0 0 180.00 ! Nobs = 1 ... Value = 179.68 ! bridging methine ! IMPRoper H_62 C_61 C_63 N_64 750.0 0 180.00 ! Nobs = 1 ... Value = -179.19 ! bridging methine ! IMPRoper H_62 C_61 C_63 C_74 750.0 0 0.00 ! Nobs = 1 ... Value = -0.30 IMPRoper C_61 C_63 N_64 H_65 750.0 0 0.00 ! Nobs = 1 ... Value = 9.84 IMPRoper C_63 N_64 C_66 O_67 750.0 0 180.00 ! Nobs = 1 ... Value = -174.30 IMPRoper C_63 N_64 C_66 C_68 750.0 0 0.00 ! Nobs = 1 ... Value = 5.36 IMPRoper H_65 N_64 C_66 O_67 750.0 0 0.00 ! Nobs = 1 ... Value = 6.08 IMPRoper H_65 N_64 C_66 C_68 750.0 0 180.00 ! Nobs = 1 ... Value = -174.26 IMPRoper C_68 C_74 C_76 S 750.0 0 180.00 ! Nobs = 1 ... Value = -177.15 IMPRoper H_75 C_74 C_76 H_77 750.0 0 180.00 ! Nobs = 1 ... Value = -173.62 { Note: edit if necessary } NONBonded C_1 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_2 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_3 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_4 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_5 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_6 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_7 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_8 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_9 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_10 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_11 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_12 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_13 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_14 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_15 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded N_16 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded H_17 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_18 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_19 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_20 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_21 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded N_22 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded H_23 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_24 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_25 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_26 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_27 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_28 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_29 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_30 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_31 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_32 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_33 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_34 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_35 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_36 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_37 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded O_38 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded C_39 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_40 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_41 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_42 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded N_43 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded H_44 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_45 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_46 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_47 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_48 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_49 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_50 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_51 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_52 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_53 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded O_54 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded C_55 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_56 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_57 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_58 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_59 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_60 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_61 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_62 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_63 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded N_64 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded H_65 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_66 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_67 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded C_68 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_69 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_70 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_71 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_72 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_73 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_74 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_75 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_76 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_77 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded C_78 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded H_79 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_80 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen NONBonded H_81 0.0498 1.4254 0.0498 1.4254 ! assuming Hydrogen set echo=true end