Remarks oct_xplor_top.txt
Remarks Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 04:05:41 2008 for A. Nonymous
Remarks Auto-generated by XPLO2D from file oct_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    15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs)
 MASS C_2    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_3    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_4    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_5    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_6    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_7    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_8    15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs)

 autogenerate angles=true end

RESIdue OCT

 { 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 =  3
 ATOM  C2   TYPE C_2   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C3   TYPE C_3   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C4   TYPE C_4   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C5   TYPE C_5   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C6   TYPE C_6   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C7   TYPE C_7   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C8   TYPE C_8   CHARge  0.0  END ! Nr of Hs =  3

 BOND  C1   C2       BOND  C2   C3       BOND  C3   C4       BOND  C4   C5
 BOND  C5   C6       BOND  C6   C7       BOND  C7   C8

 { Note: edit these DIHEdrals if necessary }
  DIHEdral  C1   C2   C3   C4  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C2   C3   C4   C5  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C3   C4   C5   C6  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C4   C5   C6   C7  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C5   C6   C7   C8  ! flat ? (180 degrees = trans)   180.00

 { Note: edit these IMPRopers if necessary }

 { Note: edit any DONOrs and ACCEptors if necessary }

END { RESIdue OCT }