Remarks 501_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 09:40:43 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file 501_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 13.01900 ! assuming C -> 12.01100 + 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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 N_7 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_8 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (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 N_11 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS N_12 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS N_13 15.01500 ! assuming N -> 14.00700 + 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 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS N_17 15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs) MASS C_18 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_19 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_20 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (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 CL_2 35.45300 ! assuming CL -> 35.45300 + 1.008 * 0 (Hs) MASS C_24 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) autogenerate angles=true end RESIdue 501 { 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 = 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 = 1 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 N10 TYPE N_7 CHARge 0.0 END ! Nr of Hs = 1 ATOM C11 TYPE C_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM N12 TYPE N_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM C13 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM N14 TYPE N_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM N15 TYPE N_12 CHARge 0.0 END ! Nr of Hs = 1 ATOM N16 TYPE N_13 CHARge 0.0 END ! Nr of Hs = 1 ATOM C17 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 0 ATOM C18 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 1 ATOM C19 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 0 ATOM N21 TYPE N_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C22 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 2 ATOM C23 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 2 ATOM C26 TYPE C_20 CHARge 0.0 END ! Nr of Hs = 2 ATOM C29 TYPE C_21 CHARge 0.0 END ! Nr of Hs = 3 ATOM C37 TYPE C_22 CHARge 0.0 END ! Nr of Hs = 3 ATOM CL41 TYPE CL_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C42 TYPE C_24 CHARge 0.0 END ! Nr of Hs = 3 BOND C1 C2 BOND C1 C6 BOND C2 C3 BOND C2 C42 BOND C3 C4 BOND C3 N10 BOND C4 C5 BOND C5 C6 BOND C5 CL41 BOND N10 C11 BOND C11 N12 BOND C11 N15 BOND N12 C13 BOND C13 N14 BOND C13 N16 BOND N14 N15 BOND N14 C19 BOND N16 C17 BOND C17 C18 BOND C17 C37 BOND C18 C19 BOND C19 N21 BOND N21 C22 BOND C22 C23 BOND C23 C26 BOND C26 C29 { Note: edit these DIHEdrals if necessary } DIHEdral C6 C1 C2 C3 ! flat ? (0 degrees = cis) 0.50 DIHEdral C6 C1 C2 C42 ! flat ? (180 degrees = trans) 180.00 DIHEdral C2 C1 C6 C5 ! flat ? (0 degrees = cis) -0.26 DIHEdral C1 C2 C3 C4 ! flat ? (0 degrees = cis) -0.48 DIHEdral C1 C2 C3 N10 ! flat ? (180 degrees = trans) 179.75 DIHEdral C42 C2 C3 C4 ! flat ? (180 degrees = trans) 180.02 DIHEdral C42 C2 C3 N10 ! flat ? (0 degrees = cis) 0.25 DIHEdral C2 C3 C4 C5 ! flat ? (0 degrees = cis) 0.23 DIHEdral N10 C3 C4 C5 ! flat ? (180 degrees = trans) 180.00 DIHEdral C2 C3 N10 C11 ! flat ? (180 degrees = trans) 171.25 DIHEdral C4 C3 N10 C11 ! flat ? (0 degrees = cis) -8.52 DIHEdral C3 C4 C5 C6 ! flat ? (0 degrees = cis) 0.00 DIHEdral C3 C4 C5 CL41 ! flat ? (180 degrees = trans) 180.03 DIHEdral C4 C5 C6 C1 ! flat ? (0 degrees = cis) 0.01 DIHEdral CL41 C5 C6 C1 ! flat ? (180 degrees = trans) 179.99 DIHEdral C3 N10 C11 N12 ! flat ? (0 degrees = cis) -5.89 DIHEdral C3 N10 C11 N15 ! flat ? (180 degrees = trans) 174.07 DIHEdral N10 C11 N12 C13 ! flat ? (180 degrees = trans) 179.99 DIHEdral N15 C11 N12 C13 ! flat ? (0 degrees = cis) 0.03 DIHEdral N10 C11 N15 N14 ! flat ? (180 degrees = trans) 179.78 DIHEdral N12 C11 N15 N14 ! flat ? (0 degrees = cis) -0.26 DIHEdral C11 N12 C13 N14 ! flat ? (0 degrees = cis) 0.22 DIHEdral C11 N12 C13 N16 ! flat ? (180 degrees = trans) 179.99 DIHEdral N12 C13 N14 N15 ! flat ? (0 degrees = cis) -0.36 DIHEdral N12 C13 N14 C19 ! flat ? (180 degrees = trans) 180.29 DIHEdral N16 C13 N14 N15 ! flat ? (180 degrees = trans) 179.83 DIHEdral N16 C13 N14 C19 ! flat ? (0 degrees = cis) 0.49 DIHEdral N12 C13 N16 C17 ! flat ? (180 degrees = trans) 179.94 DIHEdral N14 C13 N16 C17 ! flat ? (0 degrees = cis) -0.31 DIHEdral C13 N14 N15 C11 ! flat ? (0 degrees = cis) 0.38 DIHEdral C19 N14 N15 C11 ! flat ? (180 degrees = trans) 179.60 DIHEdral C13 N14 C19 C18 ! flat ? (0 degrees = cis) -0.45 DIHEdral C13 N14 C19 N21 ! flat ? (180 degrees = trans) 179.79 DIHEdral N15 N14 C19 C18 ! flat ? (180 degrees = trans) 180.42 DIHEdral N15 N14 C19 N21 ! flat ? (0 degrees = cis) 0.65 DIHEdral C13 N16 C17 C18 ! flat ? (0 degrees = cis) 0.10 DIHEdral C13 N16 C17 C37 ! flat ? (180 degrees = trans) 180.02 DIHEdral N16 C17 C18 C19 ! flat ? (0 degrees = cis) -0.07 DIHEdral C37 C17 C18 C19 ! flat ? (180 degrees = trans) 180.01 DIHEdral C17 C18 C19 N14 ! flat ? (0 degrees = cis) 0.24 DIHEdral C17 C18 C19 N21 ! flat ? (180 degrees = trans) 180.00 DIHEdral N14 C19 N21 C22 ! flat ? (180 degrees = trans) 179.77 DIHEdral C18 C19 N21 C22 ! flat ? (0 degrees = cis) 0.01 DIHEdral C19 N21 C22 C23 ! flat ? (180 degrees = trans) 179.98 DIHEdral N21 C22 C23 C26 ! flat ? (180 degrees = trans) 179.95 DIHEdral C22 C23 C26 C29 ! flat ? (180 degrees = trans) 180.00 { Note: edit these IMPRopers if necessary } IMPRoper C2 C1 C3 C42 ! chirality or flatness improper -0.30 IMPRoper C3 C2 C4 N10 ! chirality or flatness improper 0.13 IMPRoper C5 C4 C6 CL41 ! chirality or flatness improper 0.02 IMPRoper C11 N10 N12 N15 ! chirality or flatness improper -0.02 IMPRoper C13 N12 N14 N16 ! chirality or flatness improper -0.10 IMPRoper N14 C13 N15 C19 ! chirality or flatness improper 0.36 IMPRoper C17 N16 C18 C37 ! chirality or flatness improper -0.04 IMPRoper C19 N14 C18 N21 ! chirality or flatness improper 0.14 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N10 ! DONOr H?1 N12 ! DONOr H?1 N15 ! DONOr H?1 N16 ! DONOr H?1 N21 END { RESIdue 501 }