Remarks cpz_xplor_top.txt
Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 08:54:58 2008 for A. Nonymous
Remarks Auto-generated by XPLO2D from file cpz_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    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    13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)
 MASS C_6    12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs)
 MASS C_7    12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs)
 MASS C_8    13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)
 MASS N_9    15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs)
 MASS C_10   13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)
 MASS N_11   15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs)
 MASS CL_1   35.45300 ! assuming CL -> 35.45300 + 1.008 * 0 (Hs)

 autogenerate angles=true end

RESIdue CPZ

 { 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  C11  TYPE C_1   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C10  TYPE C_2   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C9   TYPE C_3   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  C8   TYPE C_4   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C7   TYPE C_5   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C6   TYPE C_6   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  C4   TYPE C_7   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  C2   TYPE C_8   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  N1   TYPE N_9   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C5   TYPE C_10  CHARge  0.0  END ! Nr of Hs =  1
 ATOM  N3   TYPE N_11  CHARge  0.0  END ! Nr of Hs =  1
 ATOM CL    TYPE CL_1  CHARge  0.0  END ! Nr of Hs =  0

 BOND  C11  C10      BOND  C11  C6       BOND  C10  C9       BOND  C9   C8
 BOND  C9  CL        BOND  C8   C7       BOND  C7   C6       BOND  C6   C4
 BOND  C4   C2       BOND  C4   N3       BOND  C2   N1       BOND  N1   C5
 BOND  C5   N3

 { Note: edit these DIHEdrals if necessary }
  DIHEdral  C6   C11  C10  C9  ! flat ? (0 degrees = cis)    -0.02
  DIHEdral  C10  C11  C6   C7  ! flat ? (0 degrees = cis)     0.02
  DIHEdral  C10  C11  C6   C4  ! flat ? (180 degrees = trans)   179.98
  DIHEdral  C11  C10  C9   C8  ! flat ? (0 degrees = cis)     0.02
  DIHEdral  C11  C10  C9  CL   ! flat ? (180 degrees = trans)   179.92
  DIHEdral  C10  C9   C8   C7  ! flat ? (0 degrees = cis)    -0.02
  DIHEdral CL    C9   C8   C7  ! flat ? (180 degrees = trans)   180.08
  DIHEdral  C9   C8   C7   C6  ! flat ? (0 degrees = cis)     0.02
  DIHEdral  C8   C7   C6   C11 ! flat ? (0 degrees = cis)    -0.02
  DIHEdral  C8   C7   C6   C4  ! flat ? (180 degrees = trans)   180.02
  DIHEdral  C6   C4   C2   N1  ! flat ? (180 degrees = trans)   180.01
  DIHEdral  N3   C4   C2   N1  ! flat ? (0 degrees = cis)     0.05
  DIHEdral  C6   C4   N3   C5  ! flat ? (180 degrees = trans)   180.01
  DIHEdral  C2   C4   N3   C5  ! flat ? (0 degrees = cis)    -0.02
  DIHEdral  C4   C2   N1   C5  ! flat ? (0 degrees = cis)    -0.06
  DIHEdral  C2   N1   C5   N3  ! flat ? (0 degrees = cis)     0.04
  DIHEdral  N1   C5   N3   C4  ! flat ? (0 degrees = cis)    -0.01

 { Note: edit these IMPRopers if necessary }
 IMPRoper  C9   C10  C8  CL   ! chirality or flatness improper    -0.06
 IMPRoper  C6   C11  C7   C4  ! chirality or flatness improper    -0.02
 IMPRoper  C4   C6   C2   N3  ! chirality or flatness improper    -0.03

 { Note: edit any DONOrs and ACCEptors if necessary }
! DONOr H?1  N1
! DONOr H?1  N3

END { RESIdue CPZ }