Remarks eug_xplor_top.txt
Remarks Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 19:52:34 2008 for A. Nonymous
Remarks Auto-generated by XPLO2D from file eug_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 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    12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (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    13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)
 MASS C_8    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_9    15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs)
 MASS O_10   15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs)
 MASS O_11   17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs)

 autogenerate angles=true end

RESIdue EUG

 { 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  C2   TYPE C_2   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C3   TYPE C_3   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  C4   TYPE C_4   CHARge  0.0  END ! Nr of Hs =  0
 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  C7   TYPE C_7   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C8   TYPE C_8   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C9   TYPE C_9   CHARge  0.0  END ! Nr of Hs =  3
 ATOM  O3   TYPE O_10  CHARge  0.0  END ! Nr of Hs =  0
 ATOM  O4   TYPE O_11  CHARge  0.0  END ! Nr of Hs =  1

 BOND  C1   C2       BOND  C1   C6       BOND  C1   C7       BOND  C2   C3
 BOND  C3   C4       BOND  C3   O3       BOND  C4   C5       BOND  C4   O4
 BOND  C5   C6       BOND  C7   C8       BOND  C9   O3

 { Note: edit these DIHEdrals if necessary }
  DIHEdral  C6   C1   C2   C3  ! flat ? (0 degrees = cis)     0.04
  DIHEdral  C7   C1   C2   C3  ! flat ? (180 degrees = trans)   180.06
  DIHEdral  C2   C1   C6   C5  ! flat ? (0 degrees = cis)     0.01
  DIHEdral  C7   C1   C6   C5  ! flat ? (180 degrees = trans)   179.99
  DIHEdral  C2   C1   C7   C8  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C6   C1   C7   C8  ! flat ? (0 degrees = cis)     0.02
  DIHEdral  C1   C2   C3   C4  ! flat ? (0 degrees = cis)     0.19
  DIHEdral  C1   C2   C3   O3  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C2   C3   C4   C5  ! flat ? (0 degrees = cis)    -0.48
  DIHEdral  C2   C3   C4   O4  ! flat ? (180 degrees = trans)   180.06
  DIHEdral  O3   C3   C4   C5  ! flat ? (180 degrees = trans)   179.71
  DIHEdral  O3   C3   C4   O4  ! flat ? (0 degrees = cis)     0.25
  DIHEdral  C2   C3   O3   C9  ! flat ? (0 degrees = cis)     0.01
  DIHEdral  C4   C3   O3   C9  ! flat ? (180 degrees = trans)   179.82
  DIHEdral  C3   C4   C5   C6  ! flat ? (0 degrees = cis)     0.53
  DIHEdral  O4   C4   C5   C6  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C4   C5   C6   C1  ! flat ? (0 degrees = cis)    -0.29

 { Note: edit these IMPRopers if necessary }
 IMPRoper  C1   C2   C6   C7  ! chirality or flatness improper     0.01
 IMPRoper  C3   C2   C4   O3  ! chirality or flatness improper    -0.11
 IMPRoper  C4   C3   C5   O4  ! chirality or flatness improper     0.31

 { Note: edit any DONOrs and ACCEptors if necessary }
 ACCEptor  O3   C3
 ACCEptor  O4   C4

END { RESIdue EUG }