Remarks cp6_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 08:34:35 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file cp6_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 N_1 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_2 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_3 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_4 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_5 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_6 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_7 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_8 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_9 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_10 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_11 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_12 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS N_13 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS N_14 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_15 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_16 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS CL_1 35.45300 ! assuming CL -> 35.45300 + 1.008 * 0 (Hs) autogenerate angles=true end RESIdue CP6 { 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 N1 TYPE N_1 CHARge 0.0 END ! Nr of Hs = 1 ATOM C2 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C3 TYPE C_3 CHARge 0.0 END ! Nr of Hs = 0 ATOM C4 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 0 ATOM C5 TYPE C_5 CHARge 0.0 END ! Nr of Hs = 0 ATOM N6 TYPE N_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C7 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM C8 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 1 ATOM C9 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM C10 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM C11 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 1 ATOM C12 TYPE C_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM N13 TYPE N_13 CHARge 0.0 END ! Nr of Hs = 0 ATOM N14 TYPE N_14 CHARge 0.0 END ! Nr of Hs = 0 ATOM C15 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 2 ATOM C16 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 3 ATOM CL1 TYPE CL_1 CHARge 0.0 END ! Nr of Hs = 0 BOND N1 C2 BOND N1 C3 BOND C2 N6 BOND C2 N14 BOND C3 C4 BOND C3 N13 BOND C4 C5 BOND C4 C7 BOND C5 N6 BOND C5 C15 BOND C7 C8 BOND C7 C12 BOND C8 C9 BOND C9 C10 BOND C10 C11 BOND C10 CL1 BOND C11 C12 BOND C15 C16 { Note: edit these DIHEdrals if necessary } DIHEdral C3 N1 C2 N6 ! flat ? (0 degrees = cis) -0.05 DIHEdral C3 N1 C2 N14 ! flat ? (180 degrees = trans) 179.98 DIHEdral C2 N1 C3 C4 ! flat ? (0 degrees = cis) -0.24 DIHEdral C2 N1 C3 N13 ! flat ? (180 degrees = trans) 180.07 DIHEdral N1 C2 N6 C5 ! flat ? (0 degrees = cis) 0.04 DIHEdral N14 C2 N6 C5 ! flat ? (180 degrees = trans) 180.01 DIHEdral N1 C3 C4 C5 ! flat ? (0 degrees = cis) 0.52 DIHEdral N1 C3 C4 C7 ! flat ? (180 degrees = trans) 180.02 DIHEdral N13 C3 C4 C5 ! flat ? (180 degrees = trans) 180.21 DIHEdral N13 C3 C4 C7 ! flat ? (0 degrees = cis) -0.29 DIHEdral C3 C4 C5 N6 ! flat ? (0 degrees = cis) -0.53 DIHEdral C3 C4 C5 C15 ! flat ? (180 degrees = trans) 179.76 DIHEdral C7 C4 C5 N6 ! flat ? (180 degrees = trans) 179.97 DIHEdral C7 C4 C5 C15 ! flat ? (0 degrees = cis) 0.26 ! DIHEdral C3 C4 C7 C8 ! flexible dihedral ??? 68.64 ! DIHEdral C3 C4 C7 C12 ! flexible dihedral ??? -111.56 ! DIHEdral C5 C4 C7 C8 ! flexible dihedral ??? -111.87 ! DIHEdral C5 C4 C7 C12 ! flexible dihedral ??? 67.93 DIHEdral C4 C5 N6 C2 ! flat ? (0 degrees = cis) 0.26 DIHEdral C15 C5 N6 C2 ! flat ? (180 degrees = trans) 179.97 ! DIHEdral C4 C5 C15 C16 ! flexible dihedral ??? 93.05 ! DIHEdral N6 C5 C15 C16 ! flexible dihedral ??? -86.65 DIHEdral C4 C7 C8 C9 ! flat ? (180 degrees = trans) 179.98 DIHEdral C12 C7 C8 C9 ! flat ? (0 degrees = cis) 0.18 DIHEdral C4 C7 C12 C11 ! flat ? (180 degrees = trans) 179.78 DIHEdral C8 C7 C12 C11 ! flat ? (0 degrees = cis) -0.42 DIHEdral C7 C8 C9 C10 ! flat ? (0 degrees = cis) 0.00 DIHEdral C8 C9 C10 C11 ! flat ? (0 degrees = cis) 0.05 DIHEdral C8 C9 C10 CL1 ! flat ? (180 degrees = trans) 180.02 DIHEdral C9 C10 C11 C12 ! flat ? (0 degrees = cis) -0.29 DIHEdral CL1 C10 C11 C12 ! flat ? (180 degrees = trans) 179.74 DIHEdral C10 C11 C12 C7 ! flat ? (0 degrees = cis) 0.47 { Note: edit these IMPRopers if necessary } IMPRoper C2 N1 N6 N14 ! chirality or flatness improper 0.02 IMPRoper C3 N1 C4 N13 ! chirality or flatness improper 0.18 IMPRoper C4 C3 C5 C7 ! chirality or flatness improper -0.29 IMPRoper C5 C4 N6 C15 ! chirality or flatness improper 0.17 IMPRoper C7 C4 C8 C12 ! chirality or flatness improper -0.12 IMPRoper C10 C9 C11 CL1 ! chirality or flatness improper -0.02 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N1 ! DONOr H?1 N6 END { RESIdue CP6 }