Remarks imz_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 10:40:27 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file imz_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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_4 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_5 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 BR_8 79.90400 ! assuming BR -> 79.90400 + 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 C_11 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_12 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_13 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_14 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_15 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (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 O_20 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS C_21 15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs) MASS N_22 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_23 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS O_24 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS N_25 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_26 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_27 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS N_28 14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs) MASS C_29 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_30 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS O_31 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS C_32 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_33 14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs) MASS C_34 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_35 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS C_36 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_37 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_38 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_39 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs) MASS C_40 12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs) MASS BR_4 79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs) autogenerate angles=true end RESIdue IMZ { 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 C4 TYPE C_1 CHARge 0.0 END ! Nr of Hs = 1 ATOM C40 TYPE C_2 CHARge 0.0 END ! Nr of Hs = 0 ATOM C45 TYPE C_3 CHARge 0.0 END ! Nr of Hs = 1 ATOM C44 TYPE C_4 CHARge 0.0 END ! Nr of Hs = 1 ATOM C41 TYPE C_5 CHARge 0.0 END ! Nr of Hs = 1 ATOM C42 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM C43 TYPE C_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM BR43 TYPE BR_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM N3 TYPE N_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM C2 TYPE C_10 CHARge 0.0 END ! Nr of Hs = 0 ATOM C20 TYPE C_11 CHARge 0.0 END ! Nr of Hs = 0 ATOM C26 TYPE C_12 CHARge 0.0 END ! Nr of Hs = 0 ATOM O26 TYPE O_13 CHARge 0.0 END ! Nr of Hs = 0 ATOM C27 TYPE C_14 CHARge 0.0 END ! Nr of Hs = 2 ATOM C28 TYPE C_15 CHARge 0.0 END ! Nr of Hs = 3 ATOM C25 TYPE C_16 CHARge 0.0 END ! Nr of Hs = 1 ATOM C21 TYPE C_17 CHARge 0.0 END ! Nr of Hs = 1 ATOM C22 TYPE C_18 CHARge 0.0 END ! Nr of Hs = 1 ATOM C23 TYPE C_19 CHARge 0.0 END ! Nr of Hs = 0 ATOM O23 TYPE O_20 CHARge 0.0 END ! Nr of Hs = 0 ATOM C24 TYPE C_21 CHARge 0.0 END ! Nr of Hs = 3 ATOM N1 TYPE N_22 CHARge 0.0 END ! Nr of Hs = 0 ATOM C10 TYPE C_23 CHARge 0.0 END ! Nr of Hs = 0 ATOM O10 TYPE O_24 CHARge 0.0 END ! Nr of Hs = 0 ATOM N10 TYPE N_25 CHARge 0.0 END ! Nr of Hs = 0 ATOM C15 TYPE C_26 CHARge 0.0 END ! Nr of Hs = 2 ATOM C14 TYPE C_27 CHARge 0.0 END ! Nr of Hs = 2 ATOM N13 TYPE N_28 CHARge 0.0 END ! Nr of Hs = 0 ATOM C13 TYPE C_29 CHARge 0.0 END ! Nr of Hs = 2 ATOM C16 TYPE C_30 CHARge 0.0 END ! Nr of Hs = 2 ATOM O17 TYPE O_31 CHARge 0.0 END ! Nr of Hs = 1 ATOM C11 TYPE C_32 CHARge 0.0 END ! Nr of Hs = 2 ATOM C12 TYPE C_33 CHARge 0.0 END ! Nr of Hs = 2 ATOM C5 TYPE C_34 CHARge 0.0 END ! Nr of Hs = 1 ATOM C50 TYPE C_35 CHARge 0.0 END ! Nr of Hs = 0 ATOM C51 TYPE C_36 CHARge 0.0 END ! Nr of Hs = 1 ATOM C52 TYPE C_37 CHARge 0.0 END ! Nr of Hs = 1 ATOM C55 TYPE C_38 CHARge 0.0 END ! Nr of Hs = 1 ATOM C54 TYPE C_39 CHARge 0.0 END ! Nr of Hs = 1 ATOM C53 TYPE C_40 CHARge 0.0 END ! Nr of Hs = 0 ATOM BR53 TYPE BR_4 CHARge 0.0 END ! Nr of Hs = 0 BOND C4 C40 BOND C4 N3 BOND C4 C5 BOND C40 C45 BOND C40 C41 BOND C45 C44 BOND C44 C43 BOND C41 C42 BOND C42 C43 BOND C43 BR43 BOND N3 C2 BOND C2 C20 BOND C2 N1 BOND C20 C26 BOND C20 C21 BOND C26 O26 BOND C26 C25 BOND O26 C27 BOND C27 C28 BOND C25 C23 BOND C21 C22 BOND C22 C23 BOND C23 O23 BOND O23 C24 BOND N1 C10 BOND N1 C5 BOND C10 O10 BOND C10 N10 BOND N10 C15 BOND N10 C11 BOND C15 C14 BOND C14 N13 BOND N13 C13 BOND N13 C12 BOND C13 C16 BOND C16 O17 BOND C11 C12 BOND C5 C50 BOND C50 C51 BOND C50 C55 BOND C51 C52 BOND C52 C53 BOND C55 C54 BOND C54 C53 BOND C53 BR53 { Note: edit these DIHEdrals if necessary } ! DIHEdral C40 C4 N3 C2 ! flexible dihedral ??? -118.83 DIHEdral C5 C4 N3 C2 ! flat ? (0 degrees = cis) 0.00 ! DIHEdral C40 C4 C5 N1 ! flexible dihedral ??? 118.49 DIHEdral C40 C4 C5 C50 ! flat ? (0 degrees = cis) 0.09 DIHEdral N3 C4 C5 N1 ! flat ? (0 degrees = cis) -0.24 ! DIHEdral N3 C4 C5 C50 ! flexible dihedral ??? -118.63 DIHEdral C4 C40 C45 C44 ! flat ? (180 degrees = trans) 179.99 DIHEdral C41 C40 C45 C44 ! flat ? (0 degrees = cis) 0.23 DIHEdral C4 C40 C41 C42 ! flat ? (180 degrees = trans) 179.73 DIHEdral C45 C40 C41 C42 ! flat ? (0 degrees = cis) -0.51 DIHEdral C40 C45 C44 C43 ! flat ? (0 degrees = cis) 0.04 DIHEdral C45 C44 C43 C42 ! flat ? (0 degrees = cis) -0.04 DIHEdral C45 C44 C43 BR43 ! flat ? (180 degrees = trans) 179.99 DIHEdral C40 C41 C42 C43 ! flat ? (0 degrees = cis) 0.52 DIHEdral C41 C42 C43 C44 ! flat ? (0 degrees = cis) -0.24 DIHEdral C41 C42 C43 BR43 ! flat ? (180 degrees = trans) 179.73 DIHEdral C4 N3 C2 C20 ! flat ? (180 degrees = trans) 180.00 DIHEdral C4 N3 C2 N1 ! flat ? (0 degrees = cis) 0.27 DIHEdral N3 C2 N1 C10 ! flat ? (180 degrees = trans) 179.94 DIHEdral N3 C2 N1 C5 ! flat ? (0 degrees = cis) -0.43 DIHEdral C20 C2 N1 C10 ! flat ? (0 degrees = cis) 0.22 DIHEdral C20 C2 N1 C5 ! flat ? (180 degrees = trans) 179.84 DIHEdral C2 C20 C26 O26 ! flat ? (0 degrees = cis) 0.27 DIHEdral C2 C20 C26 C25 ! flat ? (180 degrees = trans) 179.96 DIHEdral C21 C20 C26 O26 ! flat ? (180 degrees = trans) 179.78 DIHEdral C21 C20 C26 C25 ! flat ? (0 degrees = cis) -0.53 DIHEdral C2 C20 C21 C22 ! flat ? (180 degrees = trans) 180.04 DIHEdral C26 C20 C21 C22 ! flat ? (0 degrees = cis) 0.54 DIHEdral C20 C26 O26 C27 ! flat ? (180 degrees = trans) 179.72 DIHEdral C25 C26 O26 C27 ! flat ? (0 degrees = cis) 0.03 DIHEdral C20 C26 C25 C23 ! flat ? (0 degrees = cis) 0.26 DIHEdral O26 C26 C25 C23 ! flat ? (180 degrees = trans) 179.95 DIHEdral C26 O26 C27 C28 ! flat ? (180 degrees = trans) 179.97 DIHEdral C26 C25 C23 C22 ! flat ? (0 degrees = cis) 0.02 DIHEdral C26 C25 C23 O23 ! flat ? (180 degrees = trans) 179.99 DIHEdral C20 C21 C22 C23 ! flat ? (0 degrees = cis) -0.26 DIHEdral C21 C22 C23 C25 ! flat ? (0 degrees = cis) -0.02 DIHEdral C21 C22 C23 O23 ! flat ? (180 degrees = trans) 180.02 DIHEdral C25 C23 O23 C24 ! flat ? (180 degrees = trans) 177.41 DIHEdral C22 C23 O23 C24 ! flat ? (0 degrees = cis) -2.63 DIHEdral C2 N1 C5 C4 ! flat ? (0 degrees = cis) 0.39 ! DIHEdral C2 N1 C5 C50 ! flexible dihedral ??? 118.81 DIHEdral C10 N1 C5 C4 ! flat ? (180 degrees = trans) 180.01 ! DIHEdral C10 N1 C5 C50 ! flexible dihedral ??? -61.57 ! DIHEdral N10 C15 C14 N13 ! flexible dihedral ??? 55.95 DIHEdral C15 C14 N13 C13 ! flat ? (180 degrees = trans) 179.01 ! DIHEdral C15 C14 N13 C12 ! flexible dihedral ??? -66.85 ! DIHEdral C12 N13 C13 C16 ! flexible dihedral ??? 81.23 ! DIHEdral C14 N13 C12 C11 ! flexible dihedral ??? 66.75 DIHEdral C13 N13 C12 C11 ! flat ? (180 degrees = trans) 180.87 ! DIHEdral N13 C13 C16 O17 ! flexible dihedral ??? 62.15 ! DIHEdral N10 C11 C12 N13 ! flexible dihedral ??? -55.75 ! DIHEdral C4 C5 C50 C51 ! flexible dihedral ??? -91.23 ! DIHEdral C4 C5 C50 C55 ! flexible dihedral ??? 88.52 DIHEdral C5 C50 C51 C52 ! flat ? (180 degrees = trans) 180.03 DIHEdral C55 C50 C51 C52 ! flat ? (0 degrees = cis) 0.29 DIHEdral C5 C50 C55 C54 ! flat ? (180 degrees = trans) 179.71 DIHEdral C51 C50 C55 C54 ! flat ? (0 degrees = cis) -0.55 DIHEdral C50 C51 C52 C53 ! flat ? (0 degrees = cis) -0.03 DIHEdral C51 C52 C53 C54 ! flat ? (0 degrees = cis) 0.03 DIHEdral C51 C52 C53 BR53 ! flat ? (180 degrees = trans) 180.03 DIHEdral C50 C55 C54 C53 ! flat ? (0 degrees = cis) 0.55 DIHEdral C55 C54 C53 C52 ! flat ? (0 degrees = cis) -0.29 DIHEdral C55 C54 C53 BR53 ! flat ? (180 degrees = trans) 179.71 { Note: edit these IMPRopers if necessary } IMPRoper C4 C40 N3 C5 ! chirality or flatness improper 38.35 IMPRoper C40 C4 C45 C41 ! chirality or flatness improper -0.14 IMPRoper C43 C44 C42 BR43 ! chirality or flatness improper 0.02 IMPRoper C2 N3 C20 N1 ! chirality or flatness improper 0.17 IMPRoper C20 C2 C26 C21 ! chirality or flatness improper 0.28 IMPRoper C26 C20 O26 C25 ! chirality or flatness improper -0.18 IMPRoper C23 C25 C22 O23 ! chirality or flatness improper -0.02 IMPRoper N1 C2 C10 C5 ! chirality or flatness improper -0.25 IMPRoper C10 N1 O10 N10 ! chirality or flatness improper -0.01 IMPRoper N10 C10 C15 C11 ! chirality or flatness improper -0.20 IMPRoper N13 C14 C13 C12 ! chirality or flatness improper -38.66 IMPRoper C5 C4 N1 C50 ! chirality or flatness improper 34.73 IMPRoper C50 C5 C51 C55 ! chirality or flatness improper -0.15 IMPRoper C53 C52 C54 BR53 ! chirality or flatness improper 0.00 { Note: edit any DONOrs and ACCEptors if necessary } ! DONOr H?1 N3 ACCEptor O26 C26 ACCEptor O23 C23 ACCEptor O10 C10 ACCEptor O17 C16 END { RESIdue IMZ }