Remarks 1ci_xplor_top.txt
Remarks Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 01:15:08 2008 for A. Nonymous
Remarks Auto-generated by XPLO2D from file 1ci_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 CL_4   35.45300 ! assuming CL -> 35.45300 + 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    12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs)
 MASS N_8    14.00700 ! assuming N -> 14.00700 + 1.008 * 0 (Hs)
 MASS C_9    13.01900 ! assuming C -> 12.01100 + 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 C_12   13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)

 autogenerate angles=true end

RESIdue 1CI

 { 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 CL    TYPE CL_4  CHARge  0.0  END ! Nr of Hs =  0
 ATOM  C8   TYPE C_5   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C7   TYPE C_6   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C6   TYPE C_7   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  N1   TYPE N_8   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  C5   TYPE C_9   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C4   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  C2   TYPE C_12  CHARge  0.0  END ! Nr of Hs =  1

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

 { Note: edit these DIHEdrals if necessary }
  DIHEdral  C6   C11  C10  C9  ! flat ? (0 degrees = cis)    -0.05
  DIHEdral  C10  C11  C6   C7  ! flat ? (0 degrees = cis)     0.00
  DIHEdral  C10  C11  C6   N1  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C11  C10  C9  CL   ! flat ? (180 degrees = trans)   180.04
  DIHEdral  C11  C10  C9   C8  ! flat ? (0 degrees = cis)     0.05
  DIHEdral  C10  C9   C8   C7  ! flat ? (0 degrees = cis)     0.00
  DIHEdral CL    C9   C8   C7  ! flat ? (180 degrees = trans)   180.01
  DIHEdral  C9   C8   C7   C6  ! flat ? (0 degrees = cis)    -0.05
  DIHEdral  C8   C7   C6   C11 ! flat ? (0 degrees = cis)     0.05
  DIHEdral  C8   C7   C6   N1  ! flat ? (180 degrees = trans)   180.05
  DIHEdral  C11  C6   N1   C5  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C11  C6   N1   C2  ! flat ? (0 degrees = cis)    -0.31
  DIHEdral  C7   C6   N1   C5  ! flat ? (0 degrees = cis)     0.00
  DIHEdral  C7   C6   N1   C2  ! flat ? (180 degrees = trans)   179.69
  DIHEdral  C6   N1   C5   C4  ! flat ? (180 degrees = trans)   179.98
  DIHEdral  C2   N1   C5   C4  ! flat ? (0 degrees = cis)     0.25
  DIHEdral  C6   N1   C2   N3  ! flat ? (180 degrees = trans)   179.85
  DIHEdral  C5   N1   C2   N3  ! flat ? (0 degrees = cis)    -0.41
  DIHEdral  N1   C5   C4   N3  ! flat ? (0 degrees = cis)     0.00
  DIHEdral  C5   C4   N3   C2  ! flat ? (0 degrees = cis)    -0.26
  DIHEdral  C4   N3   C2   N1  ! flat ? (0 degrees = cis)     0.42

 { Note: edit these IMPRopers if necessary }
 IMPRoper  C9   C10 CL    C8  ! chirality or flatness improper     0.01
 IMPRoper  C6   C11  C7   N1  ! chirality or flatness improper     0.00
 IMPRoper  N1   C6   C5   C2  ! chirality or flatness improper    -0.17

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

END { RESIdue 1CI }