Remarks 977_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 14:00:39 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file 977_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 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_2 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_3 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (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 BR_6 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS C_7 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_8 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS N_9 15.01500 ! assuming N -> 14.00700 + 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 C_13 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_14 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_15 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue 977 { 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 = 0 ATOM C2 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM N3 TYPE N_3 CHARge 0.0 END ! Nr of Hs = 1 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 BR6 TYPE BR_6 CHARge 0.0 END ! Nr of Hs = 0 ATOM C7 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM O8 TYPE O_8 CHARge 0.0 END ! Nr of Hs = 1 ATOM N9 TYPE N_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 C13 TYPE C_13 CHARge 0.0 END ! Nr of Hs = 1 ATOM C14 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 1 ATOM C15 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 1 BOND N1 C2 BOND C2 N3 BOND C2 N9 BOND N3 C4 BOND C4 C5 BOND C4 C10 BOND C5 BR6 BOND C5 C7 BOND C7 O8 BOND C7 N9 BOND C10 C11 BOND C10 C15 BOND C11 C12 BOND C12 C13 BOND C13 C14 BOND C14 C15 { Note: edit these DIHEdrals if necessary } DIHEdral N1 C2 N3 C4 ! flat ? (180 degrees = trans) 179.77 DIHEdral N9 C2 N3 C4 ! flat ? (0 degrees = cis) -0.52 DIHEdral N1 C2 N9 C7 ! flat ? (180 degrees = trans) 180.00 DIHEdral N3 C2 N9 C7 ! flat ? (0 degrees = cis) 0.30 DIHEdral C2 N3 C4 C5 ! flat ? (0 degrees = cis) 0.44 DIHEdral C2 N3 C4 C10 ! flat ? (180 degrees = trans) 180.25 DIHEdral N3 C4 C5 BR6 ! flat ? (180 degrees = trans) 179.70 DIHEdral N3 C4 C5 C7 ! flat ? (0 degrees = cis) -0.16 DIHEdral C10 C4 C5 BR6 ! flat ? (0 degrees = cis) -0.11 DIHEdral C10 C4 C5 C7 ! flat ? (180 degrees = trans) 180.03 DIHEdral C4 C5 C7 O8 ! flat ? (180 degrees = trans) 179.94 DIHEdral C4 C5 C7 N9 ! flat ? (0 degrees = cis) -0.05 DIHEdral BR6 C5 C7 O8 ! flat ? (0 degrees = cis) 0.08 DIHEdral BR6 C5 C7 N9 ! flat ? (180 degrees = trans) 180.09 DIHEdral C5 C7 N9 C2 ! flat ? (0 degrees = cis) -0.01 DIHEdral O8 C7 N9 C2 ! flat ? (180 degrees = trans) 180.00 DIHEdral C4 C10 C11 C12 ! flat ? (180 degrees = trans) 179.77 DIHEdral C15 C10 C11 C12 ! flat ? (0 degrees = cis) -0.55 DIHEdral C4 C10 C15 C14 ! flat ? (180 degrees = trans) 179.98 DIHEdral C11 C10 C15 C14 ! flat ? (0 degrees = cis) 0.30 DIHEdral C10 C11 C12 C13 ! flat ? (0 degrees = cis) 0.50 DIHEdral C11 C12 C13 C14 ! flat ? (0 degrees = cis) -0.19 DIHEdral C12 C13 C14 C15 ! flat ? (0 degrees = cis) -0.06 DIHEdral C13 C14 C15 C10 ! flat ? (0 degrees = cis) 0.00 { Note: edit these IMPRopers if necessary } IMPRoper C2 N1 N3 N9 ! chirality or flatness improper 0.16 IMPRoper C4 N3 C5 C10 ! chirality or flatness improper -0.11 IMPRoper C5 C4 BR6 C7 ! chirality or flatness improper 0.08 IMPRoper C7 C5 O8 N9 ! chirality or flatness improper 0.00 IMPRoper C10 C4 C11 C15 ! chirality or flatness improper 0.18 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N3 ACCEptor O8 C7 ! DONOr H?1 N9 END { RESIdue 977 }