Remarks 5sc_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 10:54:55 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file 5sc_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 C_2 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_3 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS N_4 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_5 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_10 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_11 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_12 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_13 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_14 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS N_15 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_16 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 C_20 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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) MASS C_23 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS BR_2 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) MASS C_25 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS O_26 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue 5SC { 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 C01 TYPE C_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM C02 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM N03 TYPE N_3 CHARge 0.0 END ! Nr of Hs = 0 ATOM N04 TYPE N_4 CHARge 0.0 END ! Nr of Hs = 1 ATOM C05 TYPE C_5 CHARge 0.0 END ! Nr of Hs = 1 ATOM N06 TYPE N_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C07 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM C08 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 1 ATOM C09 TYPE C_9 CHARge 0.0 END ! Nr of Hs = 0 ATOM N10 TYPE N_10 CHARge 0.0 END ! Nr of Hs = 1 ATOM C11 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM C12 TYPE C_12 CHARge 0.0 END ! Nr of Hs = 2 ATOM C13 TYPE C_13 CHARge 0.0 END ! Nr of Hs = 0 ATOM C14 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 1 ATOM N15 TYPE N_15 CHARge 0.0 END ! Nr of Hs = 0 ATOM C16 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 1 ATOM C17 TYPE C_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C18 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 ATOM C19 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 0 ATOM C20 TYPE C_20 CHARge 0.0 END ! Nr of Hs = 1 ATOM C21 TYPE C_21 CHARge 0.0 END ! Nr of Hs = 1 ATOM C22 TYPE C_22 CHARge 0.0 END ! Nr of Hs = 1 ATOM C23 TYPE C_23 CHARge 0.0 END ! Nr of Hs = 1 ATOM BR24 TYPE BR_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C25 TYPE C_25 CHARge 0.0 END ! Nr of Hs = 3 ATOM O26 TYPE O_26 CHARge 0.0 END ! Nr of Hs = 1 BOND C01 C02 BOND C01 C05 BOND C01 BR24 BOND C02 N03 BOND C02 N06 BOND N03 N04 BOND N03 C09 BOND N04 C05 BOND N06 C07 BOND C07 C08 BOND C07 C11 BOND C08 C09 BOND C09 N10 BOND N10 C12 BOND C11 C19 BOND C11 C23 BOND C12 C13 BOND C13 C14 BOND C13 C18 BOND C14 N15 BOND N15 C16 BOND N15 O26 BOND C16 C17 BOND C17 C18 BOND C19 C20 BOND C19 C25 BOND C20 C21 BOND C21 C22 BOND C22 C23 { Note: edit these DIHEdrals if necessary } DIHEdral C05 C01 C02 N03 ! flat ? (0 degrees = cis) 0.28 DIHEdral C05 C01 C02 N06 ! flat ? (180 degrees = trans) 180.22 DIHEdral BR24 C01 C02 N03 ! flat ? (180 degrees = trans) 179.99 DIHEdral BR24 C01 C02 N06 ! flat ? (0 degrees = cis) -0.08 DIHEdral C02 C01 C05 N04 ! flat ? (0 degrees = cis) -0.47 DIHEdral BR24 C01 C05 N04 ! flat ? (180 degrees = trans) 179.82 DIHEdral C01 C02 N03 N04 ! flat ? (0 degrees = cis) 0.00 DIHEdral C01 C02 N03 C09 ! flat ? (180 degrees = trans) 179.98 DIHEdral N06 C02 N03 N04 ! flat ? (180 degrees = trans) 180.05 DIHEdral N06 C02 N03 C09 ! flat ? (0 degrees = cis) 0.03 DIHEdral C01 C02 N06 C07 ! flat ? (180 degrees = trans) 180.03 DIHEdral N03 C02 N06 C07 ! flat ? (0 degrees = cis) -0.04 DIHEdral C02 N03 N04 C05 ! flat ? (0 degrees = cis) -0.30 DIHEdral C09 N03 N04 C05 ! flat ? (180 degrees = trans) 179.73 DIHEdral C02 N03 C09 C08 ! flat ? (0 degrees = cis) -0.04 DIHEdral C02 N03 C09 N10 ! flat ? (180 degrees = trans) 179.95 DIHEdral N04 N03 C09 C08 ! flat ? (180 degrees = trans) 179.94 DIHEdral N04 N03 C09 N10 ! flat ? (0 degrees = cis) -0.07 DIHEdral N03 N04 C05 C01 ! flat ? (0 degrees = cis) 0.47 DIHEdral C02 N06 C07 C08 ! flat ? (0 degrees = cis) 0.06 DIHEdral C02 N06 C07 C11 ! flat ? (180 degrees = trans) 180.04 DIHEdral N06 C07 C08 C09 ! flat ? (0 degrees = cis) -0.06 DIHEdral C11 C07 C08 C09 ! flat ? (180 degrees = trans) 179.96 ! DIHEdral N06 C07 C11 C19 ! flexible dihedral ??? 114.81 ! DIHEdral N06 C07 C11 C23 ! flexible dihedral ??? -65.60 ! DIHEdral C08 C07 C11 C19 ! flexible dihedral ??? -65.22 ! DIHEdral C08 C07 C11 C23 ! flexible dihedral ??? 114.38 DIHEdral C07 C08 C09 N03 ! flat ? (0 degrees = cis) 0.05 DIHEdral C07 C08 C09 N10 ! flat ? (180 degrees = trans) 180.06 DIHEdral N03 C09 N10 C12 ! flat ? (180 degrees = trans) 179.95 DIHEdral C08 C09 N10 C12 ! flat ? (0 degrees = cis) -0.06 DIHEdral C09 N10 C12 C13 ! flat ? (180 degrees = trans) 180.03 DIHEdral C07 C11 C19 C20 ! flat ? (180 degrees = trans) 179.94 DIHEdral C07 C11 C19 C25 ! flat ? (0 degrees = cis) -0.12 DIHEdral C23 C11 C19 C20 ! flat ? (0 degrees = cis) 0.34 DIHEdral C23 C11 C19 C25 ! flat ? (180 degrees = trans) 180.28 DIHEdral C07 C11 C23 C22 ! flat ? (180 degrees = trans) 179.80 DIHEdral C19 C11 C23 C22 ! flat ? (0 degrees = cis) -0.60 ! DIHEdral N10 C12 C13 C14 ! flexible dihedral ??? -89.69 ! DIHEdral N10 C12 C13 C18 ! flexible dihedral ??? 90.07 DIHEdral C12 C13 C14 N15 ! flat ? (180 degrees = trans) 179.74 DIHEdral C18 C13 C14 N15 ! flat ? (0 degrees = cis) -0.02 DIHEdral C12 C13 C18 C17 ! flat ? (180 degrees = trans) 180.22 DIHEdral C14 C13 C18 C17 ! flat ? (0 degrees = cis) -0.02 DIHEdral C13 C14 N15 C16 ! flat ? (0 degrees = cis) 0.04 DIHEdral C13 C14 N15 O26 ! flat ? (180 degrees = trans) 179.95 DIHEdral C14 N15 C16 C17 ! flat ? (0 degrees = cis) -0.01 DIHEdral O26 N15 C16 C17 ! flat ? (180 degrees = trans) 180.07 DIHEdral N15 C16 C17 C18 ! flat ? (0 degrees = cis) -0.02 DIHEdral C16 C17 C18 C13 ! flat ? (0 degrees = cis) 0.04 DIHEdral C11 C19 C20 C21 ! flat ? (0 degrees = cis) -0.04 DIHEdral C25 C19 C20 C21 ! flat ? (180 degrees = trans) 180.01 DIHEdral C19 C20 C21 C22 ! flat ? (0 degrees = cis) 0.01 DIHEdral C20 C21 C22 C23 ! flat ? (0 degrees = cis) -0.28 DIHEdral C21 C22 C23 C11 ! flat ? (0 degrees = cis) 0.57 { Note: edit these IMPRopers if necessary } IMPRoper C01 C02 C05 BR24 ! chirality or flatness improper -0.16 IMPRoper C02 C01 N03 N06 ! chirality or flatness improper -0.03 IMPRoper N03 C02 N04 C09 ! chirality or flatness improper -0.01 IMPRoper C07 N06 C08 C11 ! chirality or flatness improper -0.01 IMPRoper C09 N03 C08 N10 ! chirality or flatness improper -0.01 IMPRoper C11 C07 C19 C23 ! chirality or flatness improper -0.23 IMPRoper C13 C12 C14 C18 ! chirality or flatness improper -0.14 IMPRoper N15 C14 C16 O26 ! chirality or flatness improper -0.05 IMPRoper C19 C11 C20 C25 ! chirality or flatness improper -0.03 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N04 ! DONOr H?1 N06 ! DONOr H?1 N10 ACCEptor O26 N15 END { RESIdue 5SC }