Remarks cbt_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 05:09:05 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file cbt_msd.pdb Remarks You *MUST* check/edit MASSes and CHARges !!! Remarks Check DONOrs and ACCEptors Remarks Verify IMPRopers yourself Remarks DIHEdrals which are not flat are commented out set echo=false end { Note: edit masses if necessary } MASS CL_1 35.45300 ! assuming CL -> 35.45300 + 1.008 * 0 (Hs) MASS C_2 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_3 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_4 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_5 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_6 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_7 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_8 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_9 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_10 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_11 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS N_12 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS N_13 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS N_14 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_15 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_16 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_17 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_18 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_19 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS CL_2 35.45300 ! assuming CL -> 35.45300 + 1.008 * 0 (Hs) MASS C_21 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_22 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue CBT { Note: electrostatics should normally not be used in } { crystallographic refinement since it can produce } { artefacts. For this reason, all charges are set to } { zero by default. Edit them if necessary } GROUp ATOM CL3 TYPE CL_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM C29 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C28 TYPE C_3 CHARge 0.0 END ! Nr of Hs = 1 ATOM C26 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 1 ATOM C27 TYPE C_5 CHARge 0.0 END ! Nr of Hs = 1 ATOM C25 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C22 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM C17 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 2 ATOM N13 TYPE N_9 CHARge 0.0 END ! Nr of Hs = 0 ATOM C16 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM N18 TYPE N_11 CHARge 0.0 END ! Nr of Hs = 1 ATOM N20 TYPE N_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM N21 TYPE N_13 CHARge 0.0 END ! Nr of Hs = 1 ATOM N19 TYPE N_14 CHARge 0.0 END ! Nr of Hs = 1 ATOM C1 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 2 ATOM C2 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 0 ATOM C3 TYPE C_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C5 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 ATOM C7 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 0 ATOM CL8 TYPE CL_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C6 TYPE C_21 CHARge 0.0 END ! Nr of Hs = 1 ATOM C4 TYPE C_22 CHARge 0.0 END ! Nr of Hs = 1 BOND CL3 C29 BOND C29 C28 BOND C29 C27 BOND C28 C26 BOND C26 C22 BOND C27 C25 BOND C25 C22 BOND C22 C17 BOND C17 N13 BOND N13 C16 BOND N13 C1 BOND C16 N18 BOND C16 N19 BOND N18 N20 BOND N20 N21 BOND N21 N19 BOND C1 C2 BOND C2 C3 BOND C2 C4 BOND C3 C5 BOND C5 C7 BOND C7 CL8 BOND C7 C6 BOND C6 C4 { Note: edit these DIHEdrals if necessary } DIHEdral CL3 C29 C28 C26 ! flat ? (180 degrees = trans) 179.96 DIHEdral C27 C29 C28 C26 ! flat ? (0 degrees = cis) 0.30 DIHEdral CL3 C29 C27 C25 ! flat ? (180 degrees = trans) 179.80 DIHEdral C28 C29 C27 C25 ! flat ? (0 degrees = cis) -0.54 DIHEdral C29 C28 C26 C22 ! flat ? (0 degrees = cis) -0.01 DIHEdral C28 C26 C22 C25 ! flat ? (0 degrees = cis) -0.05 DIHEdral C28 C26 C22 C17 ! flat ? (180 degrees = trans) 179.98 DIHEdral C29 C27 C25 C22 ! flat ? (0 degrees = cis) 0.49 DIHEdral C27 C25 C22 C26 ! flat ? (0 degrees = cis) -0.19 DIHEdral C27 C25 C22 C17 ! flat ? (180 degrees = trans) 179.78 ! DIHEdral C26 C22 C17 N13 ! flexible dihedral ??? 89.99 ! DIHEdral C25 C22 C17 N13 ! flexible dihedral ??? -89.98 ! DIHEdral C22 C17 N13 C16 ! flexible dihedral ??? -89.93 ! DIHEdral C22 C17 N13 C1 ! flexible dihedral ??? 90.02 DIHEdral C17 N13 C16 N18 ! flat ? (180 degrees = trans) 180.03 DIHEdral C17 N13 C16 N19 ! flat ? (0 degrees = cis) -0.41 DIHEdral C1 N13 C16 N18 ! flat ? (0 degrees = cis) 0.08 DIHEdral C1 N13 C16 N19 ! flat ? (180 degrees = trans) 179.64 ! DIHEdral C17 N13 C1 C2 ! flexible dihedral ??? 89.99 ! DIHEdral C16 N13 C1 C2 ! flexible dihedral ??? -90.06 DIHEdral N13 C16 N18 N20 ! flat ? (180 degrees = trans) 179.96 DIHEdral N19 C16 N18 N20 ! flat ? (0 degrees = cis) 0.34 DIHEdral N13 C16 N19 N21 ! flat ? (180 degrees = trans) 179.85 DIHEdral N18 C16 N19 N21 ! flat ? (0 degrees = cis) -0.52 DIHEdral C16 N18 N20 N21 ! flat ? (0 degrees = cis) -0.05 DIHEdral N18 N20 N21 N19 ! flat ? (0 degrees = cis) -0.27 DIHEdral N20 N21 N19 C16 ! flat ? (0 degrees = cis) 0.50 ! DIHEdral N13 C1 C2 C3 ! flexible dihedral ??? 90.04 ! DIHEdral N13 C1 C2 C4 ! flexible dihedral ??? -90.25 DIHEdral C1 C2 C3 C5 ! flat ? (180 degrees = trans) 180.00 DIHEdral C4 C2 C3 C5 ! flat ? (0 degrees = cis) 0.28 DIHEdral C1 C2 C4 C6 ! flat ? (180 degrees = trans) 179.74 DIHEdral C3 C2 C4 C6 ! flat ? (0 degrees = cis) -0.54 DIHEdral C2 C3 C5 C7 ! flat ? (0 degrees = cis) -0.01 DIHEdral C3 C5 C7 CL8 ! flat ? (180 degrees = trans) 180.00 DIHEdral C3 C5 C7 C6 ! flat ? (0 degrees = cis) -0.01 DIHEdral C5 C7 C6 C4 ! flat ? (0 degrees = cis) -0.25 DIHEdral CL8 C7 C6 C4 ! flat ? (180 degrees = trans) 179.74 DIHEdral C7 C6 C4 C2 ! flat ? (0 degrees = cis) 0.53 { Note: edit these IMPRopers if necessary } IMPRoper C29 CL3 C28 C27 ! chirality or flatness improper -0.19 IMPRoper C22 C26 C25 C17 ! chirality or flatness improper 0.02 IMPRoper N13 C17 C16 C1 ! chirality or flatness improper -0.03 IMPRoper C16 N13 N18 N19 ! chirality or flatness improper -0.25 IMPRoper C2 C1 C3 C4 ! chirality or flatness improper -0.16 IMPRoper C7 C5 CL8 C6 ! chirality or flatness improper -0.01 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N18 ! DONOr H?1 N20 ! DONOr H?1 N21 ! DONOr H?1 N19 END { RESIdue CBT }