Remarks wsk_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 09:40:35 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file wsk_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 C_1 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_2 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS O_3 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS C_4 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS N_5 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_12 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_13 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_14 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_15 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_16 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_17 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_18 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_19 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_20 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS BR_2 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS BR_A 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) autogenerate angles=true end RESIdue WSK { 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 C0 TYPE C_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM N0 TYPE N_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM O0 TYPE O_3 CHARge 0.0 END ! Nr of Hs = 1 ATOM C1 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 1 ATOM N1 TYPE N_5 CHARge 0.0 END ! Nr of Hs = 0 ATOM C2 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C3 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM C4 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM C5 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM C6 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM C7 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM C8 TYPE C_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM C9 TYPE C_13 CHARge 0.0 END ! Nr of Hs = 1 ATOM C10 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 0 ATOM C11 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 1 ATOM C12 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 2 ATOM C13 TYPE C_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C14 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 2 ATOM C15 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 3 ATOM C16 TYPE C_20 CHARge 0.0 END ! Nr of Hs = 3 ATOM BR1 TYPE BR_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM BR2 TYPE BR_A CHARge 0.0 END ! Nr of Hs = 0 BOND C0 C1 BOND C0 C5 BOND C0 BR2 BOND N0 C3 BOND N0 C7 BOND N0 C12 BOND O0 C13 BOND C1 C2 BOND N1 C14 BOND N1 C15 BOND N1 C16 BOND C2 C3 BOND C3 C4 BOND C4 C5 BOND C4 C6 BOND C6 C7 BOND C6 C11 BOND C7 C8 BOND C8 C9 BOND C9 C10 BOND C10 C11 BOND C10 BR1 BOND C12 C13 BOND C13 C14 { Note: edit these DIHEdrals if necessary } DIHEdral C5 C0 C1 C2 ! flat ? (0 degrees = cis) -0.05 DIHEdral BR2 C0 C1 C2 ! flat ? (180 degrees = trans) 180.02 DIHEdral C1 C0 C5 C4 ! flat ? (0 degrees = cis) 0.05 DIHEdral BR2 C0 C5 C4 ! flat ? (180 degrees = trans) 179.98 DIHEdral C7 N0 C3 C2 ! flat ? (180 degrees = trans) 180.22 DIHEdral C7 N0 C3 C4 ! flat ? (0 degrees = cis) 0.24 DIHEdral C12 N0 C3 C2 ! flat ? (0 degrees = cis) -0.03 DIHEdral C12 N0 C3 C4 ! flat ? (180 degrees = trans) 179.99 DIHEdral C3 N0 C7 C6 ! flat ? (0 degrees = cis) -0.36 DIHEdral C3 N0 C7 C8 ! flat ? (180 degrees = trans) 180.29 DIHEdral C12 N0 C7 C6 ! flat ? (180 degrees = trans) 179.88 DIHEdral C12 N0 C7 C8 ! flat ? (0 degrees = cis) 0.54 ! DIHEdral C3 N0 C12 C13 ! flexible dihedral ??? 90.01 ! DIHEdral C7 N0 C12 C13 ! flexible dihedral ??? -90.27 DIHEdral C0 C1 C2 C3 ! flat ? (0 degrees = cis) 0.02 DIHEdral C15 N1 C14 C13 ! flat ? (180 degrees = trans) 170.03 DIHEdral C1 C2 C3 N0 ! flat ? (180 degrees = trans) 180.03 DIHEdral C1 C2 C3 C4 ! flat ? (0 degrees = cis) 0.01 DIHEdral N0 C3 C4 C5 ! flat ? (180 degrees = trans) 179.98 DIHEdral N0 C3 C4 C6 ! flat ? (0 degrees = cis) -0.02 DIHEdral C2 C3 C4 C5 ! flat ? (0 degrees = cis) -0.01 DIHEdral C2 C3 C4 C6 ! flat ? (180 degrees = trans) 179.99 DIHEdral C3 C4 C5 C0 ! flat ? (0 degrees = cis) -0.02 DIHEdral C6 C4 C5 C0 ! flat ? (180 degrees = trans) 179.98 DIHEdral C3 C4 C6 C7 ! flat ? (0 degrees = cis) -0.19 DIHEdral C3 C4 C6 C11 ! flat ? (180 degrees = trans) 179.98 DIHEdral C5 C4 C6 C7 ! flat ? (180 degrees = trans) 179.81 DIHEdral C5 C4 C6 C11 ! flat ? (0 degrees = cis) -0.02 DIHEdral C4 C6 C7 N0 ! flat ? (0 degrees = cis) 0.34 DIHEdral C4 C6 C7 C8 ! flat ? (180 degrees = trans) 179.78 DIHEdral C11 C6 C7 N0 ! flat ? (180 degrees = trans) 180.19 DIHEdral C11 C6 C7 C8 ! flat ? (0 degrees = cis) -0.36 DIHEdral C4 C6 C11 C10 ! flat ? (180 degrees = trans) 180.01 DIHEdral C7 C6 C11 C10 ! flat ? (0 degrees = cis) 0.20 DIHEdral N0 C7 C8 C9 ! flat ? (180 degrees = trans) 179.66 DIHEdral C6 C7 C8 C9 ! flat ? (0 degrees = cis) 0.38 DIHEdral C7 C8 C9 C10 ! flat ? (0 degrees = cis) -0.23 DIHEdral C8 C9 C10 C11 ! flat ? (0 degrees = cis) 0.07 DIHEdral C8 C9 C10 BR1 ! flat ? (180 degrees = trans) 179.99 DIHEdral C9 C10 C11 C6 ! flat ? (0 degrees = cis) -0.05 DIHEdral BR1 C10 C11 C6 ! flat ? (180 degrees = trans) 180.02 ! DIHEdral N0 C12 C13 O0 ! flexible dihedral ??? 64.95 DIHEdral N0 C12 C13 C14 ! flat ? (180 degrees = trans) 184.98 ! DIHEdral O0 C13 C14 N1 ! flexible dihedral ??? -59.95 DIHEdral C12 C13 C14 N1 ! flat ? (180 degrees = trans) 180.04 { Note: edit these IMPRopers if necessary } IMPRoper C0 C1 C5 BR2 ! chirality or flatness improper 0.05 IMPRoper N0 C3 C7 C12 ! chirality or flatness improper -0.13 IMPRoper N1 C14 C15 C16 ! chirality or flatness improper -39.17 IMPRoper C3 N0 C2 C4 ! chirality or flatness improper 0.01 IMPRoper C4 C3 C5 C6 ! chirality or flatness improper 0.00 IMPRoper C6 C4 C7 C11 ! chirality or flatness improper 0.08 IMPRoper C7 N0 C6 C8 ! chirality or flatness improper 0.31 IMPRoper C10 C9 C11 BR1 ! chirality or flatness improper -0.05 IMPRoper C13 O0 C12 C14 ! chirality or flatness improper 35.71 { Note: edit any DONOrs and ACCEptors if necessary } ACCEptor O0 C13 END { RESIdue WSK }