Remarks ihp_xplor_top.txt Remarks Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 10:00:39 2008 for A. Nonymous Remarks Auto-generated by XPLO2D from file ihp_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 13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (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 O_7 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS P_8 30.97400 ! assuming P -> 30.97400 + 1.008 * 0 (Hs) MASS O_9 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_10 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_11 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_12 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS P_13 30.97400 ! assuming P -> 30.97400 + 1.008 * 0 (Hs) MASS O_14 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_15 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_16 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_17 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS P_18 30.97400 ! assuming P -> 30.97400 + 1.008 * 0 (Hs) MASS O_19 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_20 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_21 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_22 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS P_23 30.97400 ! assuming P -> 30.97400 + 1.008 * 0 (Hs) MASS O_24 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_25 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_26 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_27 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS P_28 30.97400 ! assuming P -> 30.97400 + 1.008 * 0 (Hs) MASS O_29 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_30 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_31 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_32 15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs) MASS P_33 30.97400 ! assuming P -> 30.97400 + 1.008 * 0 (Hs) MASS O_34 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_35 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) MASS O_36 17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs) autogenerate angles=true end RESIdue IHP { 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 = 1 ATOM C3 TYPE C_3 CHARge 0.0 END ! Nr of Hs = 1 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 = 1 ATOM C6 TYPE C_6 CHARge 0.0 END ! Nr of Hs = 1 ATOM O11 TYPE O_7 CHARge 0.0 END ! Nr of Hs = 0 ATOM P1 TYPE P_8 CHARge 0.0 END ! Nr of Hs = 0 ATOM O21 TYPE O_9 CHARge 0.0 END ! Nr of Hs = 1 ATOM O31 TYPE O_10 CHARge 0.0 END ! Nr of Hs = 1 ATOM O41 TYPE O_11 CHARge 0.0 END ! Nr of Hs = 1 ATOM O12 TYPE O_12 CHARge 0.0 END ! Nr of Hs = 0 ATOM P2 TYPE P_13 CHARge 0.0 END ! Nr of Hs = 0 ATOM O22 TYPE O_14 CHARge 0.0 END ! Nr of Hs = 1 ATOM O32 TYPE O_15 CHARge 0.0 END ! Nr of Hs = 1 ATOM O42 TYPE O_16 CHARge 0.0 END ! Nr of Hs = 1 ATOM O13 TYPE O_17 CHARge 0.0 END ! Nr of Hs = 0 ATOM P3 TYPE P_18 CHARge 0.0 END ! Nr of Hs = 0 ATOM O23 TYPE O_19 CHARge 0.0 END ! Nr of Hs = 1 ATOM O33 TYPE O_20 CHARge 0.0 END ! Nr of Hs = 1 ATOM O43 TYPE O_21 CHARge 0.0 END ! Nr of Hs = 1 ATOM O14 TYPE O_22 CHARge 0.0 END ! Nr of Hs = 0 ATOM P4 TYPE P_23 CHARge 0.0 END ! Nr of Hs = 0 ATOM O24 TYPE O_24 CHARge 0.0 END ! Nr of Hs = 1 ATOM O34 TYPE O_25 CHARge 0.0 END ! Nr of Hs = 1 ATOM O44 TYPE O_26 CHARge 0.0 END ! Nr of Hs = 1 ATOM O15 TYPE O_27 CHARge 0.0 END ! Nr of Hs = 0 ATOM P5 TYPE P_28 CHARge 0.0 END ! Nr of Hs = 0 ATOM O25 TYPE O_29 CHARge 0.0 END ! Nr of Hs = 1 ATOM O35 TYPE O_30 CHARge 0.0 END ! Nr of Hs = 1 ATOM O45 TYPE O_31 CHARge 0.0 END ! Nr of Hs = 1 ATOM O16 TYPE O_32 CHARge 0.0 END ! Nr of Hs = 0 ATOM P6 TYPE P_33 CHARge 0.0 END ! Nr of Hs = 0 ATOM O26 TYPE O_34 CHARge 0.0 END ! Nr of Hs = 1 ATOM O36 TYPE O_35 CHARge 0.0 END ! Nr of Hs = 1 ATOM O46 TYPE O_36 CHARge 0.0 END ! Nr of Hs = 1 BOND C1 C2 BOND C1 C6 BOND C1 O11 BOND C2 C3 BOND C2 O12 BOND C3 C4 BOND C3 O13 BOND C4 C5 BOND C4 O14 BOND C5 C6 BOND C5 O15 BOND C6 O16 BOND O11 P1 BOND P1 O21 BOND P1 O31 BOND P1 O41 BOND O12 P2 BOND P2 O22 BOND P2 O32 BOND P2 O42 BOND O13 P3 BOND P3 O23 BOND P3 O33 BOND P3 O43 BOND O14 P4 BOND P4 O24 BOND P4 O34 BOND P4 O44 BOND O15 P5 BOND P5 O25 BOND P5 O35 BOND P5 O45 BOND O16 P6 BOND P6 O26 BOND P6 O36 BOND P6 O46 { Note: edit these DIHEdrals if necessary } ! DIHEdral C6 C1 C2 C3 ! flexible dihedral ??? -60.00 DIHEdral C6 C1 C2 O12 ! flat ? (180 degrees = trans) 179.98 ! DIHEdral O11 C1 C2 C3 ! flexible dihedral ??? 60.01 ! DIHEdral O11 C1 C2 O12 ! flexible dihedral ??? -60.02 ! DIHEdral C2 C1 C6 C5 ! flexible dihedral ??? 60.00 DIHEdral C2 C1 C6 O16 ! flat ? (180 degrees = trans) 180.00 ! DIHEdral O11 C1 C6 C5 ! flexible dihedral ??? -59.97 ! DIHEdral O11 C1 C6 O16 ! flexible dihedral ??? 60.02 ! DIHEdral C2 C1 O11 P1 ! flexible dihedral ??? 120.02 ! DIHEdral C6 C1 O11 P1 ! flexible dihedral ??? -119.99 ! DIHEdral C1 C2 C3 C4 ! flexible dihedral ??? 60.00 ! DIHEdral C1 C2 C3 O13 ! flexible dihedral ??? -59.99 DIHEdral O12 C2 C3 C4 ! flat ? (180 degrees = trans) 180.00 ! DIHEdral O12 C2 C3 O13 ! flexible dihedral ??? 60.01 ! DIHEdral C1 C2 O12 P2 ! flexible dihedral ??? -119.97 ! DIHEdral C3 C2 O12 P2 ! flexible dihedral ??? 120.00 ! DIHEdral C2 C3 C4 C5 ! flexible dihedral ??? -60.03 DIHEdral C2 C3 C4 O14 ! flat ? (180 degrees = trans) 179.98 ! DIHEdral O13 C3 C4 C5 ! flexible dihedral ??? 59.92 ! DIHEdral O13 C3 C4 O14 ! flexible dihedral ??? -60.07 ! DIHEdral C2 C3 O13 P3 ! flexible dihedral ??? -120.02 ! DIHEdral C4 C3 O13 P3 ! flexible dihedral ??? 120.04 ! DIHEdral C3 C4 C5 C6 ! flexible dihedral ??? 60.06 ! DIHEdral C3 C4 C5 O15 ! flexible dihedral ??? -59.98 DIHEdral O14 C4 C5 C6 ! flat ? (180 degrees = trans) 179.99 ! DIHEdral O14 C4 C5 O15 ! flexible dihedral ??? 59.95 ! DIHEdral C3 C4 O14 P4 ! flexible dihedral ??? -120.02 ! DIHEdral C5 C4 O14 P4 ! flexible dihedral ??? 120.01 ! DIHEdral C4 C5 C6 C1 ! flexible dihedral ??? -60.03 DIHEdral C4 C5 C6 O16 ! flat ? (180 degrees = trans) 179.95 ! DIHEdral O15 C5 C6 C1 ! flexible dihedral ??? 60.00 ! DIHEdral O15 C5 C6 O16 ! flexible dihedral ??? -60.02 ! DIHEdral C4 C5 O15 P5 ! flexible dihedral ??? -119.96 ! DIHEdral C6 C5 O15 P5 ! flexible dihedral ??? 120.03 ! DIHEdral C1 C6 O16 P6 ! flexible dihedral ??? 120.00 ! DIHEdral C5 C6 O16 P6 ! flexible dihedral ??? -119.99 ! DIHEdral C1 O11 P1 O21 ! flexible dihedral ??? -60.02 DIHEdral C1 O11 P1 O31 ! flat ? (180 degrees = trans) 179.98 ! DIHEdral C1 O11 P1 O41 ! flexible dihedral ??? 59.97 ! DIHEdral C2 O12 P2 O22 ! flexible dihedral ??? 59.99 DIHEdral C2 O12 P2 O32 ! flat ? (180 degrees = trans) 180.04 ! DIHEdral C2 O12 P2 O42 ! flexible dihedral ??? -59.97 ! DIHEdral C3 O13 P3 O23 ! flexible dihedral ??? 59.98 DIHEdral C3 O13 P3 O33 ! flat ? (180 degrees = trans) 180.05 ! DIHEdral C3 O13 P3 O43 ! flexible dihedral ??? -59.94 ! DIHEdral C4 O14 P4 O24 ! flexible dihedral ??? 60.03 DIHEdral C4 O14 P4 O34 ! flat ? (180 degrees = trans) 180.06 ! DIHEdral C4 O14 P4 O44 ! flexible dihedral ??? -59.96 ! DIHEdral C5 O15 P5 O25 ! flexible dihedral ??? 59.94 DIHEdral C5 O15 P5 O35 ! flat ? (180 degrees = trans) 180.05 ! DIHEdral C5 O15 P5 O45 ! flexible dihedral ??? -59.99 ! DIHEdral C6 O16 P6 O26 ! flexible dihedral ??? 59.99 DIHEdral C6 O16 P6 O36 ! flat ? (180 degrees = trans) 180.01 ! DIHEdral C6 O16 P6 O46 ! flexible dihedral ??? -59.98 { Note: edit these IMPRopers if necessary } IMPRoper C1 C2 C6 O11 ! chirality or flatness improper -34.34 IMPRoper C2 C1 C3 O12 ! chirality or flatness improper 34.33 IMPRoper C3 C2 C4 O13 ! chirality or flatness improper 34.33 IMPRoper C4 C3 C5 O14 ! chirality or flatness improper 34.36 IMPRoper C5 C4 C6 O15 ! chirality or flatness improper 34.30 IMPRoper C6 C1 C5 O16 ! chirality or flatness improper -34.34 IMPRoper P1 O11 O21 O31 ! chirality or flatness improper 35.84 IMPRoper P2 O12 O22 O32 ! chirality or flatness improper -35.82 IMPRoper P3 O13 O23 O33 ! chirality or flatness improper -35.81 IMPRoper P4 O14 O24 O34 ! chirality or flatness improper -35.83 IMPRoper P5 O15 O25 O35 ! chirality or flatness improper -35.79 IMPRoper P6 O16 O26 O36 ! chirality or flatness improper -35.85 { Note: edit any DONOrs and ACCEptors if necessary } ACCEptor O11 C1 ACCEptor O21 P1 ACCEptor O31 P1 ACCEptor O41 P1 ACCEptor O12 C2 ACCEptor O22 P2 ACCEptor O32 P2 ACCEptor O42 P2 ACCEptor O13 C3 ACCEptor O23 P3 ACCEptor O33 P3 ACCEptor O43 P3 ACCEptor O14 C4 ACCEptor O24 P4 ACCEptor O34 P4 ACCEptor O44 P4 ACCEptor O15 C5 ACCEptor O25 P5 ACCEptor O35 P5 ACCEptor O45 P5 ACCEptor O16 C6 ACCEptor O26 P6 ACCEptor O36 P6 ACCEptor O46 P6 END { RESIdue IHP }