Remarks cqa_xplor_par.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 08:55:41 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file cqa_msd.pdb Remarks Parameters for residue type CQA set echo=false end { Note: edit if necessary } BOND C_1 C_2 1000.0 1.394 ! Nobs = 1 BOND C_1 C_6 1000.0 1.362 ! Nobs = 1 BOND C_1 CL_1 1000.0 1.736 ! Nobs = 1 BOND C_2 C_3 1000.0 1.363 ! Nobs = 1 BOND C_3 C_4 1000.0 1.401 ! Nobs = 1 BOND C_4 C_5 1000.0 1.416 ! Nobs = 1 BOND C_4 C_7 1000.0 1.415 ! Nobs = 1 BOND C_5 C_6 1000.0 1.406 ! Nobs = 1 BOND C_5 N_10 1000.0 1.337 ! Nobs = 1 BOND C_7 C_8 1000.0 1.387 ! Nobs = 1 BOND C_7 N_12 1000.0 1.387 ! Nobs = 1 BOND C_8 C_9 1000.0 1.388 ! Nobs = 1 BOND C_9 N_10 1000.0 1.312 ! Nobs = 1 BOND N_12 C_13 1000.0 1.399 ! Nobs = 1 BOND C_13 C_14 1000.0 1.389 ! Nobs = 1 BOND C_13 C_18 1000.0 1.388 ! Nobs = 1 BOND C_14 C_15 1000.0 1.381 ! Nobs = 1 BOND C_15 C_16 1000.0 1.388 ! Nobs = 1 BOND C_16 C_17 1000.0 1.387 ! Nobs = 1 BOND C_16 O_19 1000.0 1.360 ! Nobs = 1 BOND C_17 C_18 1000.0 1.381 ! Nobs = 1 BOND C_17 C_20 1000.0 1.507 ! Nobs = 1 BOND C_20 N_21 1000.0 1.468 ! Nobs = 1 BOND N_21 C_22 1000.0 1.469 ! Nobs = 1 BOND N_21 C_24 1000.0 1.469 ! Nobs = 1 BOND C_22 C_23 1000.0 1.530 ! Nobs = 1 BOND C_24 C_25 1000.0 1.530 ! Nobs = 1 { Note: edit if necessary } ANGLe C_2 C_1 C_6 500.0 121.03 ! Nobs = 1 ANGLe C_2 C_1 CL_1 500.0 119.50 ! Nobs = 1 ANGLe C_6 C_1 CL_1 500.0 119.47 ! Nobs = 1 ANGLe C_1 C_2 C_3 500.0 120.75 ! Nobs = 1 ANGLe C_2 C_3 C_4 500.0 119.71 ! Nobs = 1 ANGLe C_3 C_4 C_5 500.0 119.71 ! Nobs = 1 ANGLe C_3 C_4 C_7 500.0 121.40 ! Nobs = 1 ANGLe C_5 C_4 C_7 500.0 118.88 ! Nobs = 1 ANGLe C_4 C_5 C_6 500.0 119.02 ! Nobs = 1 ANGLe C_4 C_5 N_10 500.0 119.94 ! Nobs = 1 ANGLe C_6 C_5 N_10 500.0 121.04 ! Nobs = 1 ANGLe C_1 C_6 C_5 500.0 119.78 ! Nobs = 1 ANGLe C_4 C_7 C_8 500.0 117.93 ! Nobs = 1 ANGLe C_4 C_7 N_12 500.0 121.04 ! Nobs = 1 ANGLe C_8 C_7 N_12 500.0 121.03 ! Nobs = 1 ANGLe C_7 C_8 C_9 500.0 119.64 ! Nobs = 1 ANGLe C_8 C_9 N_10 500.0 121.89 ! Nobs = 1 ANGLe C_5 N_10 C_9 500.0 121.71 ! Nobs = 1 ANGLe C_7 N_12 C_13 500.0 120.04 ! Nobs = 1 ANGLe N_12 C_13 C_14 500.0 120.01 ! Nobs = 1 ANGLe N_12 C_13 C_18 500.0 120.03 ! Nobs = 1 ANGLe C_14 C_13 C_18 500.0 119.95 ! Nobs = 1 ANGLe C_13 C_14 C_15 500.0 120.00 ! Nobs = 1 ANGLe C_14 C_15 C_16 500.0 120.00 ! Nobs = 1 ANGLe C_15 C_16 C_17 500.0 120.02 ! Nobs = 1 ANGLe C_15 C_16 O_19 500.0 119.96 ! Nobs = 1 ANGLe C_17 C_16 O_19 500.0 120.02 ! Nobs = 1 ANGLe C_16 C_17 C_18 500.0 120.02 ! Nobs = 1 ANGLe C_16 C_17 C_20 500.0 119.95 ! Nobs = 1 ANGLe C_18 C_17 C_20 500.0 120.03 ! Nobs = 1 ANGLe C_13 C_18 C_17 500.0 120.00 ! Nobs = 1 ANGLe C_17 C_20 N_21 500.0 109.47 ! Nobs = 1 ANGLe C_20 N_21 C_22 500.0 106.71 ! Nobs = 1 ANGLe C_20 N_21 C_24 500.0 106.70 ! Nobs = 1 ANGLe C_22 N_21 C_24 500.0 106.69 ! Nobs = 1 ANGLe N_21 C_22 C_23 500.0 109.48 ! Nobs = 1 ANGLe N_21 C_24 C_25 500.0 109.45 ! Nobs = 1 { Note: edit if necessary } DIHEdral C_6 C_1 C_2 C_3 750.0 0 0.00 ! Nobs = 1 ... Value = 0.01 DIHEdral CL_1 C_1 C_2 C_3 750.0 0 180.00 ! Nobs = 1 ... Value = 179.98 DIHEdral C_2 C_1 C_6 C_5 750.0 0 0.00 ! Nobs = 1 ... Value = 0.00 DIHEdral CL_1 C_1 C_6 C_5 750.0 0 180.00 ! Nobs = 1 ... Value = -179.97 DIHEdral C_1 C_2 C_3 C_4 750.0 0 0.00 ! Nobs = 1 ... Value = -0.29 DIHEdral C_2 C_3 C_4 C_5 750.0 0 0.00 ! Nobs = 1 ... Value = 0.56 DIHEdral C_2 C_3 C_4 C_7 750.0 0 180.00 ! Nobs = 1 ... Value = 179.66 DIHEdral C_3 C_4 C_5 C_6 750.0 0 0.00 ! Nobs = 1 ... Value = -0.55 DIHEdral C_3 C_4 C_5 N_10 750.0 0 180.00 ! Nobs = 1 ... Value = 179.70 DIHEdral C_7 C_4 C_5 C_6 750.0 0 180.00 ! Nobs = 1 ... Value = -179.67 DIHEdral C_7 C_4 C_5 N_10 750.0 0 0.00 ! Nobs = 1 ... Value = 0.58 DIHEdral C_3 C_4 C_7 C_8 750.0 0 180.00 ! Nobs = 1 ... Value = -179.69 DIHEdral C_3 C_4 C_7 N_12 750.0 0 0.00 ! Nobs = 1 ... Value = 0.56 DIHEdral C_5 C_4 C_7 C_8 750.0 0 0.00 ! Nobs = 1 ... Value = -0.58 DIHEdral C_5 C_4 C_7 N_12 750.0 0 180.00 ! Nobs = 1 ... Value = 179.66 DIHEdral C_4 C_5 C_6 C_1 750.0 0 0.00 ! Nobs = 1 ... Value = 0.27 DIHEdral N_10 C_5 C_6 C_1 750.0 0 180.00 ! Nobs = 1 ... Value = -179.98 DIHEdral C_4 C_5 N_10 C_9 750.0 0 0.00 ! Nobs = 1 ... Value = -0.25 DIHEdral C_6 C_5 N_10 C_9 750.0 0 180.00 ! Nobs = 1 ... Value = -179.99 DIHEdral C_4 C_7 C_8 C_9 750.0 0 0.00 ! Nobs = 1 ... Value = 0.28 DIHEdral N_12 C_7 C_8 C_9 750.0 0 180.00 ! Nobs = 1 ... Value = -179.97 DIHEdral C_4 C_7 N_12 C_13 750.0 0 180.00 ! Nobs = 1 ... Value = -172.57 DIHEdral C_8 C_7 N_12 C_13 750.0 0 0.00 ! Nobs = 1 ... Value = 7.69 DIHEdral C_7 C_8 C_9 N_10 750.0 0 0.00 ! Nobs = 1 ... Value = 0.06 DIHEdral C_8 C_9 N_10 C_5 750.0 0 0.00 ! Nobs = 1 ... Value = -0.08 DIHEdral N_12 C_13 C_14 C_15 750.0 0 180.00 ! Nobs = 1 ... Value = 179.98 DIHEdral C_18 C_13 C_14 C_15 750.0 0 0.00 ! Nobs = 1 ... Value = -0.08 DIHEdral N_12 C_13 C_18 C_17 750.0 0 180.00 ! Nobs = 1 ... Value = 179.98 DIHEdral C_14 C_13 C_18 C_17 750.0 0 0.00 ! Nobs = 1 ... Value = 0.04 DIHEdral C_13 C_14 C_15 C_16 750.0 0 0.00 ! Nobs = 1 ... Value = -0.16 DIHEdral C_14 C_15 C_16 C_17 750.0 0 0.00 ! Nobs = 1 ... Value = 0.44 DIHEdral C_14 C_15 C_16 O_19 750.0 0 180.00 ! Nobs = 1 ... Value = 179.98 DIHEdral C_15 C_16 C_17 C_18 750.0 0 0.00 ! Nobs = 1 ... Value = -0.48 DIHEdral C_15 C_16 C_17 C_20 750.0 0 180.00 ! Nobs = 1 ... Value = 179.80 DIHEdral O_19 C_16 C_17 C_18 750.0 0 180.00 ! Nobs = 1 ... Value = 179.98 DIHEdral O_19 C_16 C_17 C_20 750.0 0 0.00 ! Nobs = 1 ... Value = 0.26 DIHEdral C_16 C_17 C_18 C_13 750.0 0 0.00 ! Nobs = 1 ... Value = 0.24 DIHEdral C_20 C_17 C_18 C_13 750.0 0 180.00 ! Nobs = 1 ... Value = 179.96 DIHEdral C_17 C_20 N_21 C_22 750.0 0 180.00 ! Nobs = 1 ... Value = 171.61 DIHEdral C_20 N_21 C_22 C_23 750.0 0 -90.00 ! Nobs = 1 ... Value = -82.87 DIHEdral C_20 N_21 C_24 C_25 750.0 0 180.00 ! Nobs = 1 ... Value = 170.00 { Note: edit if necessary } IMPRoper C_1 C_2 C_6 CL_1 750.0 0 0.000 ! Nobs = 1 ... Value = -0.021 IMPRoper C_4 C_3 C_5 C_7 750.0 0 0.000 ! Nobs = 1 ... Value = -0.514 IMPRoper C_5 C_4 C_6 N_10 750.0 0 0.000 ! Nobs = 1 ... Value = 0.140 IMPRoper C_7 C_4 C_8 N_12 750.0 0 0.000 ! Nobs = 1 ... Value = 0.139 IMPRoper C_13 N_12 C_14 C_18 750.0 0 0.000 ! Nobs = 1 ... Value = 0.032 IMPRoper C_16 C_15 C_17 O_19 750.0 0 0.000 ! Nobs = 1 ... Value = -0.264 IMPRoper C_17 C_16 C_18 C_20 750.0 0 0.000 ! Nobs = 1 ... Value = 0.166 IMPRoper N_21 C_20 C_22 C_24 750.0 0 -35.000 ! Nobs = 1 ... Value = -39.118 { Note: edit if necessary } NONBonded C_1 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_2 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_3 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_4 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_5 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_6 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_7 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon 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 N_10 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded CL_1 .2600 3.671 .2600 3.671 ! assuming Chlorine NONBonded N_12 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded C_13 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_14 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_15 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_16 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_17 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_18 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded O_19 0.1591 2.8509 0.1591 2.8509 ! assuming Oxygen NONBonded C_20 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded N_21 0.2384 2.8509 0.2384 2.8509 ! assuming Nitrogen NONBonded C_22 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon NONBonded C_23 0.1200 3.7418 0.1000 3.3854 ! assuming Carbon 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 set echo=true end