Remarks acm_xplor_top.txt
Remarks Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 16:17:10 2008 for A. Nonymous
Remarks Auto-generated by XPLO2D from file acm_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 O_2    15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs)
 MASS N_3    14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs)
 MASS C_4    15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs)

 autogenerate angles=true end

RESIdue ACM

 { 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  O    TYPE O_2   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  N    TYPE N_3   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  C2   TYPE C_4   CHARge  0.0  END ! Nr of Hs =  3

 BOND  C1   O        BOND  C1   N        BOND  C1   C2

 { Note: edit these DIHEdrals if necessary }

 { Note: edit these IMPRopers if necessary }
 IMPRoper  C1   O    N    C2  ! chirality or flatness improper     0.00

 { Note: edit any DONOrs and ACCEptors if necessary }
 ACCEptor  O    C1

END { RESIdue ACM }