Remarks r13_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 15:39:15 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file r13_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 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_3 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (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 C_6 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_7 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_15 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_16 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_17 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_18 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (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 C_21 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_22 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS C_23 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS O_24 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS O_25 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue R13 { 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 C1 TYPE C_1 CHARge 0.0 END ! Nr of Hs = 0 ATOM C2 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 2 ATOM C3 TYPE C_3 CHARge 0.0 END ! Nr of Hs = 2 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 C6 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C7 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 1 ATOM C8 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 0 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 = 0 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 = 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 = 0 ATOM C18 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 3 ATOM C19 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 3 ATOM C20 TYPE C_20 CHARge 0.0 END ! Nr of Hs = 3 ATOM C21 TYPE C_21 CHARge 0.0 END ! Nr of Hs = 3 ATOM C22 TYPE C_22 CHARge 0.0 END ! Nr of Hs = 3 ATOM C23 TYPE C_23 CHARge 0.0 END ! Nr of Hs = 3 ATOM O1 TYPE O_24 CHARge 0.0 END ! Nr of Hs = 0 ATOM O2 TYPE O_25 CHARge 0.0 END ! Nr of Hs = 1 BOND C1 C2 BOND C1 C10 BOND C1 C20 BOND C1 C21 BOND C2 C3 BOND C3 C4 BOND C4 C5 BOND C4 C18 BOND C4 C19 BOND C5 C6 BOND C5 C10 BOND C6 C7 BOND C7 C8 BOND C8 C9 BOND C8 C11 BOND C9 C10 BOND C11 C12 BOND C11 C22 BOND C12 C13 BOND C13 C14 BOND C14 C15 BOND C15 C16 BOND C15 C23 BOND C16 C17 BOND C17 O1 BOND C17 O2 { Note: edit these DIHEdrals if necessary } ! DIHEdral C10 C1 C2 C3 ! flexible dihedral ??? 51.22 ! DIHEdral C20 C1 C2 C3 ! flexible dihedral ??? -69.04 DIHEdral C21 C1 C2 C3 ! flat ? (180 degrees = trans) 171.48 ! DIHEdral C1 C2 C3 C4 ! flexible dihedral ??? -69.90 ! DIHEdral C2 C3 C4 C5 ! flexible dihedral ??? 51.20 ! DIHEdral C2 C3 C4 C18 ! flexible dihedral ??? -69.07 DIHEdral C2 C3 C4 C19 ! flat ? (180 degrees = trans) 171.53 DIHEdral C4 C5 C6 C7 ! flat ? (180 degrees = trans) 179.34 DIHEdral C10 C5 C6 C7 ! flat ? (0 degrees = cis) -0.36 DIHEdral C4 C5 C10 C1 ! flat ? (0 degrees = cis) 1.06 DIHEdral C4 C5 C10 C9 ! flat ? (180 degrees = trans) 180.59 DIHEdral C6 C5 C10 C1 ! flat ? (180 degrees = trans) 180.74 DIHEdral C6 C5 C10 C9 ! flat ? (0 degrees = cis) 0.27 DIHEdral C5 C6 C7 C8 ! flat ? (0 degrees = cis) 0.02 DIHEdral C6 C7 C8 C9 ! flat ? (0 degrees = cis) 0.41 DIHEdral C6 C7 C8 C11 ! flat ? (180 degrees = trans) 180.11 DIHEdral C7 C8 C9 C10 ! flat ? (0 degrees = cis) -0.50 DIHEdral C11 C8 C9 C10 ! flat ? (180 degrees = trans) 179.80 ! DIHEdral C7 C8 C11 C12 ! flexible dihedral ??? 60.05 ! DIHEdral C7 C8 C11 C22 ! flexible dihedral ??? -119.98 ! DIHEdral C9 C8 C11 C12 ! flexible dihedral ??? -120.25 ! DIHEdral C9 C8 C11 C22 ! flexible dihedral ??? 59.72 DIHEdral C8 C9 C10 C1 ! flat ? (180 degrees = trans) 179.71 DIHEdral C8 C9 C10 C5 ! flat ? (0 degrees = cis) 0.16 DIHEdral C8 C11 C12 C13 ! flat ? (180 degrees = trans) 174.18 DIHEdral C22 C11 C12 C13 ! flat ? (0 degrees = cis) -5.78 DIHEdral C11 C12 C13 C14 ! flat ? (180 degrees = trans) 185.50 DIHEdral C12 C13 C14 C15 ! flat ? (180 degrees = trans) 179.98 DIHEdral C13 C14 C15 C16 ! flat ? (180 degrees = trans) 180.00 DIHEdral C13 C14 C15 C23 ! flat ? (0 degrees = cis) -0.11 DIHEdral C15 C16 C17 O1 ! flat ? (0 degrees = cis) 6.73 DIHEdral C15 C16 C17 O2 ! flat ? (180 degrees = trans) 186.71 { Note: edit these IMPRopers if necessary } IMPRoper C1 C2 C10 C20 ! chirality or flatness improper 35.50 IMPRoper C4 C3 C5 C18 ! chirality or flatness improper 35.49 IMPRoper C5 C4 C6 C10 ! chirality or flatness improper -0.17 IMPRoper C8 C7 C9 C11 ! chirality or flatness improper -0.18 IMPRoper C10 C1 C5 C9 ! chirality or flatness improper 0.27 IMPRoper C11 C8 C12 C22 ! chirality or flatness improper -0.02 IMPRoper C15 C14 C16 C23 ! chirality or flatness improper -0.07 IMPRoper C17 C16 O1 O2 ! chirality or flatness improper -0.01 { Note: edit any DONOrs and ACCEptors if necessary } ACCEptor O1 C17 ACCEptor O2 C17 END { RESIdue R13 }