The text file is also avilable here


 OPTIMOL: Molecular and Macromolecular Optimization Package 19-May-98 09:00:08
          SGI double-precision version ... Updated 5/6/98
 
 SUPPLEMENTARY PARAMETER FILE: /usr/local/data/mmff94_b/MMFFSUP.PAR
 MMFF FORCE FIELD being read in ...
 
 Parameters are being taken from /.../merck.com/fs/product/IRIX/6.2/macromodel5.
 
   99 ATOM-TYPE DEFINITIONS READ FROM /.../merck.com/fs/product/IRIX/6.2/macromo
   95 MMFF ATOM-TYPE PROPERTY RECORDS READ FROM MMFFPROP.PAR
   58 MMFF DEFAULT-RULE STRECHING CONSTANTS READ FROM MMFFBNDK.PAR
  212 SYMBOLIC-NUMERIC ATOM-TYPE DEFINITIONS READ FROM MMFFSYMB.PAR
  102 MMFF HYDROGEN S
YMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR
   45 MMFF AROMATIC SYSYMBOLICSYMBOLICMBOLIC TYPE DEFINITIONS READ FROM MMFFAROM.PAR
   99 VDW PARAMETERS READ FROM MMFFVDW.PAR
  493 BOND STRETCHING PARAMETERS READ FROM MMFFBOND.PAR
  498 BOND-INCREMENT CHARGES READ FROM MMFFCHG.PAR
   98 PARTIAL-BOND-INCREMENT CHARGES READ FROM MMFFPBCI.PAR
 2342 ANGLE-BENDING PARAMETERS READ FROM MMFFANG.PAR
  282 STRETCH-BEND PARAMETERS READ FROM MMFFSTBN.PAR
   30 DEFAULT STRETCH-BEND PARAMETERS READ FROM MMFFDFSB.PAR
  117 OUT-OF-PLANE PARAMETERS READ FROM MMFFOOP.PAR
  926 TORSION PARAMETERS READ FROM MMFFTOR.PAR
 
 
 
 Enter the format for the SUBJECT MOLECULE
 
 FORMAT: FFD(0), MOL(1), AMF(2), PDB(3) OR UPD(4):  # 0
 Enter the input file name:  # MMFF94.ffd
 INPUT FILE:  MMFF94.ffd

 Subject Molecule:
  AMMONIUM GLYCINIUM SULFATE (NEUTRON STUDY) PEPSEQ A=1 GLY   981051405          

 Structure Name: AGLYSL01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 ENTER an OPTIMOL COMMAND or "HELP"

 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       COO    H1 #3       HNR    H3 #4       HNR 
 H5 #5       HC     H6 #6       HC     H7 #7       HOCO   N1 #8       NR  
 O5 #9       OC=O   O6 #10      O=CO
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         3    H1 #3        23    H3 #4        23
 H5 #5         5    H6 #6         5    H7 #7        24    N1 #8         8
 O5 #9         6    O6 #10        7
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    H1 #3      0.000    H3 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000    N1 #8      0.000
 O5 #9      0.000    O6 #10     0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.331    C2 #2      0.659    H1 #3      0.360    H3 #4      0.360
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.500    N1 #8     -0.990
 O5 #9     -0.650    O6 #10    -0.570
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.87431
 
 Bond Stretching          0.55684
 Angle Bending            1.38460
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.24423
 Bond Torsion
     Rotatable Bonds     -4.71331
     Ring Bonds           0.00000
     Total Torsion       -4.71331
 Nonbonded
     vdW Repulsion        6.39004
     vdW Attraction      -3.60352
     Net vdW              2.78652
 Electrostatic           26.61543
 
     RMS gradient =  1.58E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2          1    3     0      1.528    1.492    0.036     0.373     4.190
 C1 #1      H5 #5          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      H6 #6          1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #1      N1 #8          1    8     0      1.471    1.451    0.020     0.146     5.084
 C2 #2      O5 #9          3    6     0      1.354    1.355   -0.001     0.001     5.801
 C2 #2      O6 #10         3    7     0      1.223    1.222    0.001     0.001    12.950
 H1 #3      N1 #8         23    8     0      1.024    1.019    0.005     0.012     6.490
 H3 #4      N1 #8         23    8     0      1.024    1.019    0.005     0.012     6.490
 H7 #7      O5 #9         24    6     0      0.976    0.981   -0.005     0.012     7.403

      TOTAL BOND STRAIN ENERGY =     0.5568


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H5     3    1    5    0     108.827    108.385      0.442      0.003      0.650
 C2   C1 #1      H6     3    1    5    0     108.828    108.385      0.443      0.003      0.650
 C2   C1 #1      N1     3    1    8    0     111.374    105.837      5.537      0.773      1.197
 H5   C1 #1      H6     5    1    5    0     109.727    108.836      0.891      0.009      0.516
 H5   C1 #1      N1     5    1    8    0     109.034    110.297     -1.263      0.023      0.653
 H6   C1 #1      N1     5    1    8    0     109.036    110.297     -1.261      0.023      0.653
 C1   C2 #2      O5     1    3    6    0     112.959    109.716      3.243      0.235      1.043
 C1   C2 #2      O6     1    3    7    0     124.631    124.410      0.221      0.001      0.938
 O5   C2 #2      O6     6    3    7    0     122.410    124.425     -2.015      0.104      1.155
 C1   N1 #8      H1     1    8   23    0     107.949    109.062     -1.113      0.021      0.763
 C1   N1 #8      H3     1    8   23    0     107.948    109.062     -1.114      0.021      0.763
 H1   N1 #8      H3    23    8   23    0     103.023    105.998     -2.975      0.118      0.595
 C2   O5 #9      H7     3    6   24    0     113.956    111.948      2.008      0.051      0.583

     TOTAL ANGLE STRAIN ENERGY =     1.3846


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      H5     3    1    5    0     108.827      0.442      0.036      0.006      0.157
 H5   C1 #1      C2     5    1    3    0     108.827      0.442      0.001      0.000      0.115
 C2   C1 #1      H6     3    1    5    0     108.828      0.443      0.036      0.006      0.157
 H6   C1 #1      C2     5    1    3    0     108.828      0.443      0.001      0.000      0.115
 C2   C1 #1      N1     3    1    8    0     111.374      5.537      0.036      0.152      0.300
 N1   C1 #1      C2     8    1    3    0     111.374      5.537      0.020      0.085      0.300
 H5   C1 #1      H6     5    1    5    0     109.727      0.891      0.001      0.000      0.115
 H6   C1 #1      H5     5    1    5    0     109.727      0.891      0.001      0.000      0.115
 H5   C1 #1      N1     5    1    8    0     109.034     -1.263      0.001      0.000      0.027
 N1   C1 #1      H5     8    1    5    0     109.034     -1.263      0.020     -0.023      0.358
 H6   C1 #1      N1     5    1    8    0     109.036     -1.261      0.001      0.000      0.027
 N1   C1 #1      H6     8    1    5    0     109.036     -1.261      0.020     -0.023      0.358
 C1   C2 #2      O5     1    3    6    0     112.959      3.243      0.036      0.100      0.338
 O5   C2 #2      C1     6    3    1    0     112.959      3.243     -0.001     -0.008      0.732
 C1   C2 #2      O6     1    3    7    0     124.631      0.221      0.036      0.003      0.154
 O6   C2 #2      C1     7    3    1    0     124.631      0.221      0.001      0.001      0.856
 O5   C2 #2      O6     6    3    7    0     122.410     -2.015     -0.001      0.003      0.494
 O6   C2 #2      O5     7    3    6    0     122.410     -2.015      0.001     -0.003      0.578
 C1   N1 #8      H1     1    8   23    0     107.949     -1.113      0.020     -0.018      0.309
 H1   N1 #8      C1    23    8    1    0     107.949     -1.113      0.005     -0.002      0.135
 C1   N1 #8      H3     1    8   23    0     107.948     -1.114      0.020     -0.018      0.309
 H3   N1 #8      C1    23    8    1    0     107.948     -1.114      0.005     -0.002      0.135
 H1   N1 #8      H3    23    8   23    0     103.023     -2.975      0.005     -0.007      0.190
 H3   N1 #8      H1    23    8   23    0     103.023     -2.975      0.005     -0.007      0.190
 C2   O5 #9      H7     3    6   24    0     113.956      2.008     -0.001     -0.002      0.215
 H7   O5 #9      C2    24    6    3    0     113.956      2.008     -0.005     -0.002      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2442


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C2   O5   O6 #10         1  3  6  7         0.000       0.000      0.141
 C1   C2   O6   O5 #9          1  3  7  6         0.000       0.000      0.141
 O5   C2   O6   C1 #1          6  3  7  1         0.000       0.000      0.141
 C1   N1   H1   H3 #4          1  8 23 23        62.844       0.000      0.000
 C1   N1   H3   H1 #3          1  8 23 23       -62.843       0.000      0.000
 H1   N1   H3   C1 #1         23  8 23  1        60.320       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      O5 #9      H7        1   3   6  24     0      -0.002    -1.711  -1.166   5.078  -0.545
 C2   C1 #1      N1 #8      H1        3   1   8  23     0      55.362    -0.196   0.000  -0.300   0.500
 C2   C1 #1      N1 #8      H3        3   1   8  23     0     -55.364    -0.196   0.000  -0.300   0.500
 H1   N1 #8      C1 #1      H5       23   8   1   5     0     -64.744    -0.463  -0.152  -0.440   0.357
 H1   N1 #8      C1 #1      H6       23   8   1   5     0     175.471     0.002  -0.152  -0.440   0.357
 H3   N1 #8      C1 #1      H5       23   8   1   5     0    -175.471     0.002  -0.152  -0.440   0.357
 H3   N1 #8      C1 #1      H6       23   8   1   5     0      64.744    -0.463  -0.152  -0.440   0.357
 H5   C1 #1      C2 #2      O5        5   1   3   6     0     -59.769    -0.466   0.000  -0.624   0.330
 H5   C1 #1      C2 #2      O6        5   1   3   7     0     120.229    -0.579   0.659  -1.407   0.308
 H6   C1 #1      C2 #2      O5        5   1   3   6     0      59.770    -0.466   0.000  -0.624   0.330
 H6   C1 #1      C2 #2      O6        5   1   3   7     0    -120.231    -0.579   0.659  -1.407   0.308
 H7   O5 #9      C2 #2      O6       24   6   3   7     0     180.000     0.000   1.662   6.152  -0.058
 N1   C1 #1      C2 #2      O5        8   1   3   6     0    -179.998     0.000   0.000   0.400   0.300
 N1   C1 #1      C2 #2      O6        8   1   3   7     0       0.000     0.400   0.000   0.400   0.400

   TOTAL TORSION STRAIN ENERGY =    -4.7133


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.689     2.787     6.390    -3.604    26.615    -4.713

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H1 #3      C2 #2       2.625    0.213    0.501   -0.288   22.084  3.299  0.033 
 H3 #4      C2 #2       2.625    0.213    0.501   -0.288   22.084  3.299  0.033 
 H5 #5      H1 #3       2.399    0.023    0.136   -0.114    0.000  2.792  0.021 
 H5 #5      H3 #4       2.936   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H6 #6      H1 #3       2.936   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H6 #6      H3 #4       2.399    0.023    0.136   -0.113    0.000  2.792  0.021 
 H7 #7      C1 #1       2.402    0.685    1.177   -0.492   16.809  3.276  0.033 
 H7 #7      H5 #5       2.430    0.013    0.117   -0.104    0.000  2.792  0.021 
 H7 #7      H6 #6       2.430    0.013    0.117   -0.104    0.000  2.792  0.021 
 O5 #9      H5 #5       2.671    0.196    0.488   -0.293    0.000  3.325  0.035 
 O5 #9      H6 #6       2.671    0.196    0.488   -0.293    0.000  3.325  0.035 
 O5 #9      N1 #8       3.684   -0.065    0.112   -0.176   42.926  3.827  0.069 
 O6 #10     H5 #5       3.126   -0.033    0.066   -0.099    0.000  3.280  0.036 
 O6 #10     H6 #6       3.126   -0.033    0.066   -0.099    0.000  3.280  0.036 
 O6 #10     N1 #8       2.784    1.431    2.445   -1.014   49.597  3.805  0.067 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # obey
 Enter the name of the file to be OBEYed:  # ANAL.OBY
 OBEY FILE: ANAL.OBY                                                                                                                                                                                                                                                       
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL 981051405          

 
 
 New Structure Name/Conformational Index: AMHTAR01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=O   O2 #2       O=CO   O3 #3       OR     O4 #4       OR  
 O5 #5       O2CM   O6 #6       O2CM   C1 #7       COO    C2 #8       CR  
 C3 #9       CR     C4 #10      CO2M   H1 #11      HC     H2 #12      HC  
 H3 #13      HOR    H4 #14      HOR    H5 #15      HOCO
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    O3 #3         6    O4 #4         6
 O5 #5        32    O6 #6        32    C1 #7         3    C2 #8         1
 C3 #9         1    C4 #10       41    H1 #11        5    H2 #12        5
 H3 #13       21    H4 #14       21    H5 #15       24
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    O4 #4      0.000
 O5 #5     -0.500    O6 #6     -0.500    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.650    O2 #2     -0.570    O3 #3     -0.680    O4 #4     -0.680
 O5 #5     -0.900    O6 #6     -0.900    C1 #7      0.659    C2 #8      0.341
 C3 #9      0.174    C4 #10     0.906    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.400    H4 #14     0.400    H5 #15     0.500
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.18012
 
 Bond Stretching          1.56436
 Angle Bending            6.83462
 Out-of-Plane Bending     0.22449
 Stretch-Bend             0.52836
 Bond Torsion
     Rotatable Bonds      1.71146
     Ring Bonds           0.00000
     Total Torsion        1.71146
 Nonbonded
     vdW Repulsion       22.39411
     vdW Attraction     -12.61472
     Net vdW              9.77939
 Electrostatic           45.53744
 
     RMS gradient =  3.01E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #7          6    3     0      1.356    1.355    0.001     0.000     5.801
 O1 #1      H5 #15         6   24     0      0.978    0.981   -0.003     0.005     7.403
 O2 #2      C1 #7          7    3     0      1.223    1.222    0.001     0.002    12.950
 O3 #3      C2 #8          6    1     0      1.433    1.418    0.015     0.077     5.047
 O3 #3      H3 #13         6   21     0      0.984    0.972    0.012     0.073     7.794
 O4 #4      C3 #9          6    1     0      1.451    1.418    0.033     0.373     5.047
 O4 #4      H4 #14         6   21     0      0.987    0.972    0.015     0.117     7.794
 O5 #5      C4 #10        32   41     0      1.262    1.261    0.001     0.001     9.756
 O6 #6      C4 #10        32   41     0      1.269    1.261    0.008     0.043     9.756
 C1 #7      C2 #8          3    1     0      1.527    1.492    0.035     0.348     4.190
 C2 #8      C3 #9          1    1     0      1.529    1.508    0.021     0.131     4.258
 C2 #8      H1 #11         1    5     0      1.098    1.093    0.005     0.007     4.766
 C3 #9      C4 #10         1   41     0      1.549    1.510    0.039     0.385     3.830
 C3 #9      H2 #12         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.5644


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H5     3    6   24    0     101.753    111.948    -10.195      1.423      0.583
 C2   O3 #3      H3     1    6   21    0     103.389    106.503     -3.114      0.172      0.793
 C3   O4 #4      H4     1    6   21    0     102.116    106.503     -4.387      0.345      0.793
 O1   C1 #7      O2     6    3    7    0     118.212    124.425     -6.213      1.020      1.155
 O1   C1 #7      C2     6    3    1    0     113.156    109.716      3.440      0.264      1.043
 O2   C1 #7      C2     7    3    1    0     128.501    124.410      4.091      0.334      0.938
 O3   C2 #8      C1     6    1    3    0     111.830    104.112      7.718      0.652      0.528
 O3   C2 #8      C3     6    1    1    0     112.063    108.133      3.930      0.327      0.992
 O3   C2 #8      H1     6    1    5    0     106.123    108.577     -2.454      0.105      0.781
 C1   C2 #8      C3     3    1    1    0     110.349    107.517      2.832      0.134      0.777
 C1   C2 #8      H1     3    1    5    0     105.559    108.385     -2.826      0.116      0.650
 C3   C2 #8      H1     1    1    5    0     110.641    110.549      0.092      0.000      0.636
 O4   C3 #9      C2     6    1    1    0     112.678    108.133      4.545      0.435      0.992
 O4   C3 #9      C4     6    1   41    0     108.504    106.467      2.037      0.120      1.333
 O4   C3 #9      H2     6    1    5    0     106.428    108.577     -2.149      0.080      0.781
 C2   C3 #9      C4     1    1   41    0     111.158     98.422     12.736      1.069      0.330
 C2   C3 #9      H2     1    1    5    0     110.661    110.549      0.112      0.000      0.636
 C4   C3 #9      H2    41    1    5    0     107.147    108.904     -1.757      0.036      0.525
 O5   C4 #10     O6    32   41   32    0     129.868    130.600     -0.732      0.014      1.181
 O5   C4 #10     C3    32   41    1    0     116.884    114.689      2.195      0.126      1.209
 O6   C4 #10     C3    32   41    1    0     113.159    114.689     -1.530      0.063      1.209

     TOTAL ANGLE STRAIN ENERGY =     6.8346


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   O1 #1      H5     3    6   24    0     101.753    -10.195      0.001     -0.006      0.215
 H5   O1 #1      C1    24    6    3    0     101.753    -10.195     -0.003      0.005      0.064
 C2   O3 #3      H3     1    6   21    0     103.389     -3.114      0.015     -0.030      0.256
 H3   O3 #3      C2    21    6    1    0     103.389     -3.114      0.012     -0.013      0.143
 C3   O4 #4      H4     1    6   21    0     102.116     -4.387      0.033     -0.093      0.256
 H4   O4 #4      C3    21    6    1    0     102.116     -4.387      0.015     -0.023      0.143
 O1   C1 #7      O2     6    3    7    0     118.212     -6.213      0.001     -0.008      0.494
 O2   C1 #7      O1     7    3    6    0     118.212     -6.213      0.001     -0.012      0.578
 O1   C1 #7      C2     6    3    1    0     113.156      3.440      0.001      0.006      0.732
 C2   C1 #7      O1     1    3    6    0     113.156      3.440      0.035      0.103      0.338
 O2   C1 #7      C2     7    3    1    0     128.501      4.091      0.001      0.011      0.856
 C2   C1 #7      O2     1    3    7    0     128.501      4.091      0.035      0.056      0.154
 O3   C2 #8      C1     6    1    3    0     111.830      7.718      0.015      0.131      0.456
 C1   C2 #8      O3     3    1    6    0     111.830      7.718      0.035     -0.025     -0.036
 O3   C2 #8      C3     6    1    1    0     112.063      3.930      0.015      0.061      0.417
 C3   C2 #8      O3     1    1    6    0     112.063      3.930      0.021      0.036      0.173
 O3   C2 #8      H1     6    1    5    0     106.123     -2.454      0.015     -0.040      0.436
 H1   C2 #8      O3     5    1    6    0     106.123     -2.454      0.005      0.000      0.013
 C1   C2 #8      C3     3    1    1    0     110.349      2.832      0.035      0.023      0.092
 C3   C2 #8      C1     1    1    3    0     110.349      2.832      0.021      0.032      0.211
 C1   C2 #8      H1     3    1    5    0     105.559     -2.826      0.035     -0.039      0.157
 H1   C2 #8      C1     5    1    3    0     105.559     -2.826      0.005     -0.004      0.115
 C3   C2 #8      H1     1    1    5    0     110.641      0.092      0.021      0.001      0.227
 H1   C2 #8      C3     5    1    1    0     110.641      0.092      0.005      0.000      0.070
 O4   C3 #9      C2     6    1    1    0     112.678      4.545      0.033      0.158      0.417
 C2   C3 #9      O4     1    1    6    0     112.678      4.545      0.021      0.042      0.173
 O4   C3 #9      C4     6    1   41    0     108.504      2.037      0.033      0.051      0.300
 C4   C3 #9      O4    41    1    6    0     108.504      2.037      0.039      0.060      0.300
 O4   C3 #9      H2     6    1    5    0     106.428     -2.149      0.033     -0.078      0.436
 H2   C3 #9      O4     5    1    6    0     106.428     -2.149      0.003      0.000      0.013
 C2   C3 #9      C4     1    1   41    0     111.158     12.736      0.021      0.082      0.122
 C4   C3 #9      C2    41    1    1    0     111.158     12.736      0.039      0.063      0.051
 C2   C3 #9      H2     1    1    5    0     110.661      0.112      0.021      0.001      0.227
 H2   C3 #9      C2     5    1    1    0     110.661      0.112      0.003      0.000      0.070
 C4   C3 #9      H2    41    1    5    0     107.147     -1.757      0.039     -0.020      0.118
 H2   C3 #9      C4     5    1   41    0     107.147     -1.757      0.003     -0.001      0.093
 O5   C4 #10     O6    32   41   32    0     129.868     -0.732      0.001     -0.001      0.652
 O6   C4 #10     O5    32   41   32    0     129.868     -0.732      0.008     -0.009      0.652
 O5   C4 #10     C3    32   41    1    0     116.884      2.195      0.001      0.005      0.943
 C3   C4 #10     O5     1   41   32    0     116.884      2.195      0.039      0.108      0.503
 O6   C4 #10     C3    32   41    1    0     113.159     -1.530      0.008     -0.029      0.943
 C3   C4 #10     O6     1   41   32    0     113.159     -1.530      0.039     -0.075      0.503

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5284


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C2 #8          6  3  7  1        -3.509       0.038      0.141
 O1   C1   C2   O2 #2          6  3  1  7         3.362       0.035      0.141
 O2   C1   C2   O1 #1          7  3  1  6        -3.951       0.048      0.141
 O5   C4   O6   C3 #9         32 41 32  1         3.295       0.042      0.178
 O5   C4   C3   O6 #6         32 41  1 32        -2.835       0.031      0.178
 O6   C4   C3   O5 #5         32 41  1 32         2.750       0.030      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2245


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #7      C2 #8      O3        6   3   1   6     0    -176.089     0.007   0.447   0.652   0.318
 O1   C1 #7      C2 #8      C3        6   3   1   1     0      58.451    -0.331  -0.117  -0.333   0.202
 O1   C1 #7      C2 #8      H1        6   3   1   5     0     -61.123    -0.478   0.000  -0.624   0.330
 O2   C1 #7      O1 #1      H5        7   3   6  24     0       5.586     1.660   1.662   6.152  -0.058
 O2   C1 #7      C2 #8      O3        7   3   1   6     0      -0.387    -0.534  -0.395   0.730  -0.139
 O2   C1 #7      C2 #8      C3        7   3   1   1     0    -125.847     0.580   0.825   0.139   0.325
 O2   C1 #7      C2 #8      H1        7   3   1   5     0     114.579    -0.669   0.659  -1.407   0.308
 O3   C2 #8      C3 #9      O4        6   1   1   6     0     -63.269     1.417   0.408   1.397   0.961
 O3   C2 #8      C3 #9      C4        6   1   1  41     0      58.774     0.000   0.000   0.000   0.300
 O3   C2 #8      C3 #9      H2        6   1   1   5     0     177.709     0.002  -0.654   1.072   0.279
 O4   C3 #9      C2 #8      C1        6   1   1   3     0      62.059    -0.521  -0.679  -0.029   0.000
 O4   C3 #9      C2 #8      H1        6   1   1   5     0     178.509     0.001  -0.654   1.072   0.279
 O4   C3 #9      C4 #10     O5        6   1  41  32     0     137.174     0.277   0.000   0.600   0.000
 O4   C3 #9      C4 #10     O6        6   1  41  32     0     -39.742     0.245   0.000   0.600   0.000
 O5   C4 #10     C3 #9      C2       32  41   1   1     0      12.737     0.061   0.000   1.263   0.000
 O5   C4 #10     C3 #9      H2       32  41   1   5     0    -108.284    -0.096   0.000   0.000  -0.106
 O6   C4 #10     C3 #9      C2       32  41   1   1     0    -164.179     0.094   0.000   1.263   0.000
 O6   C4 #10     C3 #9      H2       32  41   1   5     0      74.799    -0.015   0.000   0.000  -0.106
 C1   C2 #8      O3 #3      H3        3   1   6  21     0     176.354    -0.006  -1.652  -1.660   0.283
 C1   C2 #8      C3 #9      C4        3   1   1  41     0    -175.898     0.003   0.000   0.000   0.300
 C1   C2 #8      C3 #9      H2        3   1   1   5     0     -56.963    -0.157  -0.256   0.058   0.000
 C2   C1 #7      O1 #1      H5        1   3   6  24     0    -178.230     0.003  -1.166   5.078  -0.545
 C2   C3 #9      O4 #4      H4        1   1   6  21     0     146.728     0.220   0.000   0.270   0.237
 C3   C2 #8      O3 #3      H3        1   1   6  21     0     -59.137     0.199   0.000   0.270   0.237
 C4   C3 #9      O4 #4      H4       41   1   6  21     0      23.198     0.135   0.000   0.000   0.200
 C4   C3 #9      C2 #8      H1       41   1   1   5     0     -59.448     0.000   0.000   0.000  -0.141
 H1   C2 #8      O3 #3      H3        5   1   6  21     0      61.735     0.226   0.596  -0.276   0.346
 H1   C2 #8      C3 #9      H2        5   1   1   5     0      59.487    -0.815   0.284  -1.386   0.314
 H2   C3 #9      O4 #4      H4        5   1   6  21     0     -91.813     0.202   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =     1.7115


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    57.028     9.779    22.394   -12.615    45.537     1.711

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       3.655   -0.074    0.054   -0.128   29.714  3.558  0.076 
 O3 #3      O2 #2       2.846    0.387    0.999   -0.612   33.333  3.526  0.076 
 O4 #4      O1 #1       3.493   -0.076    0.097   -0.172   41.433  3.558  0.076 
 O4 #4      O2 #2       3.681   -0.071    0.044   -0.115   34.502  3.526  0.076 
 O4 #4      O3 #3       2.976    0.184    0.672   -0.487   38.058  3.558  0.076 
 O5 #5      O3 #3       2.832    0.570    1.278   -0.708   70.507  3.590  0.076 
 O5 #5      O4 #4       3.477   -0.073    0.114   -0.188   43.216  3.590  0.076 
 O6 #6      O3 #3       4.023   -0.055    0.017   -0.072   49.901  3.590  0.076 
 O6 #6      O4 #4       2.660    1.383    2.441   -1.059   56.235  3.590  0.076 
 C1 #7      O4 #4       2.985    0.538    1.180   -0.642  -36.776  3.799  0.067 
 C1 #7      O5 #5       4.209   -0.053    0.020   -0.073  -46.246  3.823  0.068 
 C2 #8      O5 #5       2.703    2.015    3.252   -1.237  -27.765  3.795  0.069 
 C2 #8      O6 #6       3.654   -0.065    0.111   -0.177  -20.633  3.795  0.069 
 C3 #9      O1 #1       2.908    0.719    1.450   -0.731   -9.521  3.771  0.068 
 C3 #9      O2 #2       3.540   -0.057    0.136   -0.193   -6.880  3.747  0.067 
 C4 #10     O1 #1       4.323   -0.045    0.012   -0.057  -44.723  3.799  0.067 
 C4 #10     O3 #3       2.959    0.613    1.291   -0.678  -50.985  3.799  0.067 
 C4 #10     C1 #7       3.889   -0.067    0.092   -0.159   37.752  3.984  0.068 
 H1 #11     O1 #1       2.635    0.245    0.564   -0.319    0.000  3.325  0.035 
 H1 #11     O2 #2       3.090   -0.030    0.077   -0.107    0.000  3.280  0.036 
 H1 #11     O4 #4       3.424   -0.034    0.024   -0.058    0.000  3.325  0.035 
 H1 #11     O5 #5       2.564    0.437    0.840   -0.403    0.000  3.368  0.034 
 H1 #11     C4 #10      2.785    0.317    0.624   -0.307    0.000  3.633  0.027 
 H2 #12     O1 #1       2.585    0.332    0.693   -0.361    0.000  3.325  0.035 
 H2 #12     O3 #3       3.400   -0.035    0.026   -0.061    0.000  3.325  0.035 
 H2 #12     O5 #5       3.012   -0.004    0.138   -0.143    0.000  3.368  0.034 
 H2 #12     O6 #6       2.727    0.164    0.436   -0.271    0.000  3.368  0.034 
 H2 #12     C1 #7       2.736    0.404    0.748   -0.344    0.000  3.633  0.027 
 H2 #12     H1 #11      2.518    0.036    0.163   -0.126    0.000  2.970  0.022 
 H3 #13     O5 #5       2.087    0.045    0.164   -0.119  -55.947  2.494  0.019 
 H3 #13     C1 #7       3.256   -0.033    0.039   -0.071   19.861  3.299  0.033 
 H3 #13     C3 #9       2.555    0.297    0.628   -0.331    6.655  3.276  0.033 
 H3 #13     C4 #10      2.493    0.461    0.863   -0.402   47.324  3.299  0.033 
 H3 #13     H1 #11      2.221    0.138    0.324   -0.186    0.000  2.792  0.021 
 H4 #14     O6 #6       2.013    0.094    0.244   -0.150  -57.936  2.494  0.019 
 H4 #14     C2 #8       3.201   -0.033    0.044   -0.077   10.448  3.276  0.033 
 H4 #14     C4 #10      2.259    1.458    2.211   -0.753   39.083  3.299  0.033 
 H4 #14     H2 #12      2.444    0.009    0.109   -0.101    0.000  2.792  0.021 
 H5 #15     O2 #2       2.139    0.008    0.098   -0.090  -32.423  2.443  0.019 
 H5 #15     C2 #8       3.198   -0.032    0.045   -0.077   13.076  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  2,4-DIAMINO-6,7-DIMETHYLPTERIDINE HYDROCHLORIDE MONOHYDRATE 981051405          

 
 
 New Structure Name/Conformational Index: AMPTRB10

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           7           5
  EXOCYCLIC MULT BOND          14           1
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPD+   C2 #2       CB     N2 #3       NC=N   N3 #4       NPYD
 C4 #5       CB     N4 #6       NC=C   C41 #7      CB     N5 #8       NPYD
 C6 #9       CB     C61 #10     CR     C7 #11      CB     C71 #12     CR  
 N8 #13      NPYD   C81 #14     CB     H1 #15      HPD+   H21 #16     HNCN
 H22 #17     HNCN   H41 #18     HNCC   H42 #19     HNCC   H61 #20     HC  
 H62 #21     HC     H63 #22     HC     H71 #23     HC     H72 #24     HC  
 H73 #25     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        58    C2 #2        37    N2 #3        40    N3 #4        38
 C4 #5        37    N4 #6        40    C41 #7       37    N5 #8        38
 C6 #9        37    C61 #10       1    C7 #11       37    C71 #12       1
 N8 #13       38    C81 #14      37    H1 #15       36    H21 #16      28
 H22 #17      28    H41 #18      28    H42 #19      28    H61 #20       5
 H62 #21       5    H63 #22       5    H71 #23       5    H72 #24       5
 H73 #25       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C2 #2      0.000    N2 #3      0.000    N3 #4      0.000
 C4 #5      0.000    N4 #6      0.000    C41 #7     0.000    N5 #8      0.000
 C6 #9      0.000    C61 #10    0.000    C7 #11     0.000    C71 #12    0.000
 N8 #13     0.000    C81 #14    0.000    H1 #15     0.000    H21 #16    0.000
 H22 #17    0.000    H41 #18    0.000    H42 #19    0.000    H61 #20    0.000
 H62 #21    0.000    H63 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    C2 #2      0.771    N2 #3     -0.900    N3 #4     -0.620
 C4 #5      0.410    N4 #6     -0.900    C41 #7     0.310    N5 #8     -0.620
 C6 #9      0.167    C61 #10    0.143    C7 #11     0.167    C71 #12    0.143
 N8 #13    -0.620    C81 #14    0.671    H1 #15     0.457    H21 #16    0.400
 H22 #17    0.400    H41 #18    0.400    H42 #19    0.400    H61 #20    0.000
 H62 #21    0.000    H63 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.73260
 
 Bond Stretching          2.42543
 Angle Bending            9.35264
 Out-of-Plane Bending     0.96171
 Stretch-Bend             0.97886
 Bond Torsion
     Rotatable Bonds      7.52343
     Ring Bonds           0.22414
     Total Torsion        7.74757
 Nonbonded
     vdW Repulsion       49.73464
     vdW Attraction     -23.37950
     Net vdW             26.35514
 Electrostatic          -66.55396
 
     RMS gradient =  4.00E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         58   37     0      1.321    1.326   -0.005     0.015     7.432
 N1 #1      C81 #14       58   37     0      1.335    1.326    0.009     0.043     7.432
 N1 #1      H1 #15        58   36     0      1.010    1.019   -0.009     0.043     6.610
 C2 #2      N2 #3         37   40     0      1.376    1.398   -0.022     0.224     6.168
 C2 #2      N3 #4         37   38     0      1.334    1.333    0.001     0.000     5.737
 N2 #3      H21 #16       40   28     0      1.012    1.018   -0.006     0.017     6.576
 N2 #3      H22 #17       40   28     0      1.021    1.018    0.003     0.003     6.576
 N3 #4      C4 #5         38   37     0      1.347    1.333    0.014     0.075     5.737
 C4 #5      N4 #6         37   40     0      1.393    1.398   -0.005     0.011     6.168
 C4 #5      C41 #7        37   37     0      1.401    1.374    0.027     0.271     5.573
 N4 #6      H41 #18       40   28     0      1.015    1.018   -0.003     0.004     6.576
 N4 #6      H42 #19       40   28     0      1.018    1.018    0.000     0.000     6.576
 C41 #7     N5 #8         37   38     0      1.359    1.333    0.026     0.262     5.737
 C41 #7     C81 #14       37   37     0      1.402    1.374    0.028     0.305     5.573
 N5 #8      C6 #9         38   37     0      1.358    1.333    0.025     0.248     5.737
 C6 #9      C61 #10       37    1     0      1.500    1.486    0.014     0.068     4.957
 C6 #9      C7 #11        37   37     0      1.394    1.374    0.020     0.158     5.573
 C61 #10    H61 #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C61 #10    H62 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C61 #10    H63 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #11     C71 #12       37    1     0      1.501    1.486    0.015     0.077     4.957
 C7 #11     N8 #13        37   38     0      1.363    1.333    0.030     0.343     5.737
 C71 #12    H71 #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C71 #12    H72 #24        1    5     0      1.094    1.093    0.001     0.001     4.766
 C71 #12    H73 #25        1    5     0      1.094    1.093    0.001     0.001     4.766
 N8 #13     C81 #14       38   37     0      1.358    1.333    0.025     0.253     5.737

      TOTAL BOND STRAIN ENERGY =     2.4254


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C81   37   58   37    0     122.119    122.710     -0.591      0.008      0.996
 C2   N1 #1      H1    37   58   36    0     120.600    118.713      1.887      0.050      0.650
 C81  N1 #1      H1    37   58   36    0     117.239    118.713     -1.474      0.031      0.650
 N1   C2 #2      N2    58   37   40    0     118.972    119.417     -0.445      0.005      1.103
 N1   C2 #2      N3    58   37   38    0     122.960    128.362     -5.402      0.650      0.979
 N2   C2 #2      N3    40   37   38    0     118.056    123.755     -5.699      0.758      1.024
 C2   N2 #3      H21   37   40   28    0     119.132    110.288      8.844      1.065      0.662
 C2   N2 #3      H22   37   40   28    0     110.324    110.288      0.036      0.000      0.662
 H21  N2 #3      H22   28   40   28    0     112.989    109.160      3.829      0.175      0.560
 C2   N3 #4      C4    37   38   37    0     116.507    115.406      1.101      0.029      1.085
 N3   C4 #5      N4    38   37   40    0     115.499    123.755     -8.256      1.618      1.024
 N3   C4 #5      C41   38   37   37    0     123.859    126.139     -2.280      0.069      0.596
 N4   C4 #5      C41   40   37   37    0     120.458    121.633     -1.175      0.032      1.045
 C4   N4 #6      H41   37   40   28    0     113.130    110.288      2.842      0.115      0.662
 C4   N4 #6      H42   37   40   28    0     114.298    110.288      4.010      0.227      0.662
 H41  N4 #6      H42   28   40   28    0     114.315    109.160      5.155      0.315      0.560
 C4   C41 #7     N5    37   37   38    0     123.834    126.139     -2.305      0.071      0.596
 C4   C41 #7     C81   37   37   37    0     115.387    119.977     -4.590      0.319      0.669
 N5   C41 #7     C81   38   37   37    0     120.774    126.139     -5.365      0.390      0.596
 C41  N5 #8      C6    37   38   37    0     118.187    115.406      2.781      0.180      1.085
 N5   C6 #9      C61   38   37    1    0     116.706    118.432     -1.726      0.066      0.992
 N5   C6 #9      C7    38   37   37    0     120.895    126.139     -5.244      0.372      0.596
 C61  C6 #9      C7     1   37   37    0     122.399    120.419      1.980      0.068      0.803
 C6   C61 #10    H61   37    1    5    0     110.436    109.491      0.945      0.012      0.627
 C6   C61 #10    H62   37    1    5    0     110.697    109.491      1.206      0.020      0.627
 C6   C61 #10    H63   37    1    5    0     110.437    109.491      0.946      0.012      0.627
 H61  C61 #10    H62    5    1    5    0     107.858    108.836     -0.978      0.011      0.516
 H61  C61 #10    H63    5    1    5    0     109.479    108.836      0.643      0.005      0.516
 H62  C61 #10    H63    5    1    5    0     107.856    108.836     -0.980      0.011      0.516
 C6   C7 #11     C71   37   37    1    0     121.921    120.419      1.502      0.039      0.803
 C6   C7 #11     N8    37   37   38    0     121.355    126.139     -4.784      0.309      0.596
 C71  C7 #11     N8     1   37   38    0     116.724    118.432     -1.708      0.064      0.992
 C7   C71 #12    H71   37    1    5    0     110.654    109.491      1.163      0.018      0.627
 C7   C71 #12    H72   37    1    5    0     110.440    109.491      0.949      0.012      0.627
 C7   C71 #12    H73   37    1    5    0     110.440    109.491      0.949      0.012      0.627
 H71  C71 #12    H72    5    1    5    0     107.858    108.836     -0.978      0.011      0.516
 H71  C71 #12    H73    5    1    5    0     107.863    108.836     -0.973      0.011      0.516
 H72  C71 #12    H73    5    1    5    0     109.511    108.836      0.675      0.005      0.516
 C7   N8 #13     C81   37   38   37    0     117.618    115.406      2.212      0.115      1.085
 N1   C81 #14    C41   58   37   37    0     119.165    120.052     -0.887      0.018      1.014
 N1   C81 #14    N8    58   37   38    0     119.667    128.362     -8.695      1.721      0.979
 C41  C81 #14    N8    37   37   38    0     121.168    126.139     -4.971      0.334      0.596

     TOTAL ANGLE STRAIN ENERGY =     9.3526


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C81   37   58   37    0     122.119     -0.591     -0.005      0.002      0.300
 C81  N1 #1      C2    37   58   37    0     122.119     -0.591      0.009     -0.004      0.300
 C2   N1 #1      H1    37   58   36    0     120.600      1.887     -0.005     -0.008      0.300
 H1   N1 #1      C2    36   58   37    0     120.600      1.887     -0.009     -0.004      0.100
 C81  N1 #1      H1    37   58   36    0     117.239     -1.474      0.009     -0.010      0.300
 H1   N1 #1      C81   36   58   37    0     117.239     -1.474     -0.009      0.003      0.100
 N1   C2 #2      N2    58   37   40    0     118.972     -0.445     -0.005      0.002      0.300
 N2   C2 #2      N1    40   37   58    0     118.972     -0.445     -0.022      0.007      0.300
 N1   C2 #2      N3    58   37   38    0     122.960     -5.402     -0.005      0.022      0.300
 N3   C2 #2      N1    38   37   58    0     122.960     -5.402      0.001     -0.004      0.300
 N2   C2 #2      N3    40   37   38    0     118.056     -5.699     -0.022      0.094      0.300
 N3   C2 #2      N2    38   37   40    0     118.056     -5.699      0.001     -0.005      0.300
 C2   N2 #3      H21   37   40   28    0     119.132      8.844     -0.022     -0.206      0.423
 H21  N2 #3      C2    28   40   37    0     119.132      8.844     -0.006     -0.025      0.186
 C2   N2 #3      H22   37   40   28    0     110.324      0.036     -0.022     -0.001      0.423
 H22  N2 #3      C2    28   40   37    0     110.324      0.036      0.003      0.000      0.186
 H21  N2 #3      H22   28   40   28    0     112.989      3.829     -0.006     -0.005      0.094
 H22  N2 #3      H21   28   40   28    0     112.989      3.829      0.003      0.002      0.094
 C2   N3 #4      C4    37   38   37    0     116.507      1.101      0.001     -0.001     -0.342
 C4   N3 #4      C2    37   38   37    0     116.507      1.101      0.014     -0.013     -0.342
 N3   C4 #5      N4    38   37   40    0     115.499     -8.256      0.014     -0.085      0.300
 N4   C4 #5      N3    40   37   38    0     115.499     -8.256     -0.005      0.031      0.300
 N3   C4 #5      C41   38   37   37    0     123.859     -2.280      0.014      0.037     -0.466
 C41  C4 #5      N3    37   37   38    0     123.859     -2.280      0.027      0.065     -0.424
 N4   C4 #5      C41   40   37   37    0     120.458     -1.175     -0.005      0.013      0.901
 C41  C4 #5      N4    37   37   40    0     120.458     -1.175      0.027     -0.034      0.429
 C4   N4 #6      H41   37   40   28    0     113.130      2.842     -0.005     -0.015      0.423
 H41  N4 #6      C4    28   40   37    0     113.130      2.842     -0.003     -0.004      0.186
 C4   N4 #6      H42   37   40   28    0     114.298      4.010     -0.005     -0.021      0.423
 H42  N4 #6      C4    28   40   37    0     114.298      4.010      0.000     -0.001      0.186
 H41  N4 #6      H42   28   40   28    0     114.315      5.155     -0.003     -0.003      0.094
 H42  N4 #6      H41   28   40   28    0     114.315      5.155      0.000      0.000      0.094
 C4   C41 #7     N5    37   37   38    0     123.834     -2.305      0.027      0.066     -0.424
 N5   C41 #7     C4    38   37   37    0     123.834     -2.305      0.026      0.070     -0.466
 C4   C41 #7     C81   37   37   37    0     115.387     -4.590      0.027      0.126     -0.411
 C81  C41 #7     C4    37   37   37    0     115.387     -4.590      0.028      0.134     -0.411
 N5   C41 #7     C81   38   37   37    0     120.774     -5.365      0.026      0.162     -0.466
 C81  C41 #7     N5    37   37   38    0     120.774     -5.365      0.028      0.162     -0.424
 C41  N5 #8      C6    37   38   37    0     118.187      2.781      0.026     -0.062     -0.342
 C6   N5 #8      C41   37   38   37    0     118.187      2.781      0.025     -0.060     -0.342
 N5   C6 #9      C61   38   37    1    0     116.706     -1.726      0.025     -0.033      0.300
 C61  C6 #9      N5     1   37   38    0     116.706     -1.726      0.014     -0.018      0.300
 N5   C6 #9      C7    38   37   37    0     120.895     -5.244      0.025      0.154     -0.466
 C7   C6 #9      N5    37   37   38    0     120.895     -5.244      0.020      0.113     -0.424
 C61  C6 #9      C7     1   37   37    0     122.399      1.980      0.014      0.034      0.485
 C7   C6 #9      C61   37   37    1    0     122.399      1.980      0.020      0.031      0.311
 C6   C61 #10    H61   37    1    5    0     110.436      0.945      0.014      0.010      0.287
 H61  C61 #10    C6     5    1   37    0     110.436      0.945      0.001      0.000      0.074
 C6   C61 #10    H62   37    1    5    0     110.697      1.206      0.014      0.012      0.287
 H62  C61 #10    C6     5    1   37    0     110.697      1.206      0.002      0.000      0.074
 C6   C61 #10    H63   37    1    5    0     110.437      0.946      0.014      0.010      0.287
 H63  C61 #10    C6     5    1   37    0     110.437      0.946      0.001      0.000      0.074
 H61  C61 #10    H62    5    1    5    0     107.858     -0.978      0.001      0.000      0.115
 H62  C61 #10    H61    5    1    5    0     107.858     -0.978      0.002     -0.001      0.115
 H61  C61 #10    H63    5    1    5    0     109.479      0.643      0.001      0.000      0.115
 H63  C61 #10    H61    5    1    5    0     109.479      0.643      0.001      0.000      0.115
 H62  C61 #10    H63    5    1    5    0     107.856     -0.980      0.002     -0.001      0.115
 H63  C61 #10    H62    5    1    5    0     107.856     -0.980      0.001      0.000      0.115
 C6   C7 #11     C71   37   37    1    0     121.921      1.502      0.020      0.024      0.311
 C71  C7 #11     C6     1   37   37    0     121.921      1.502      0.015      0.027      0.485
 C6   C7 #11     N8    37   37   38    0     121.355     -4.784      0.020      0.103     -0.424
 N8   C7 #11     C6    38   37   37    0     121.355     -4.784      0.030      0.166     -0.466
 C71  C7 #11     N8     1   37   38    0     116.724     -1.708      0.015     -0.019      0.300
 N8   C7 #11     C71   38   37    1    0     116.724     -1.708      0.030     -0.038      0.300
 C7   C71 #12    H71   37    1    5    0     110.654      1.163      0.015      0.012      0.287
 H71  C71 #12    C7     5    1   37    0     110.654      1.163      0.002      0.000      0.074
 C7   C71 #12    H72   37    1    5    0     110.440      0.949      0.015      0.010      0.287
 H72  C71 #12    C7     5    1   37    0     110.440      0.949      0.001      0.000      0.074
 C7   C71 #12    H73   37    1    5    0     110.440      0.949      0.015      0.010      0.287
 H73  C71 #12    C7     5    1   37    0     110.440      0.949      0.001      0.000      0.074
 H71  C71 #12    H72    5    1    5    0     107.858     -0.978      0.002     -0.001      0.115
 H72  C71 #12    H71    5    1    5    0     107.858     -0.978      0.001      0.000      0.115
 H71  C71 #12    H73    5    1    5    0     107.863     -0.973      0.002     -0.001      0.115
 H73  C71 #12    H71    5    1    5    0     107.863     -0.973      0.001      0.000      0.115
 H72  C71 #12    H73    5    1    5    0     109.511      0.675      0.001      0.000      0.115
 H73  C71 #12    H72    5    1    5    0     109.511      0.675      0.001      0.000      0.115
 C7   N8 #13     C81   37   38   37    0     117.618      2.212      0.030     -0.056     -0.342
 C81  N8 #13     C7    37   38   37    0     117.618      2.212      0.025     -0.048     -0.342
 N1   C81 #14    C41   58   37   37    0     119.165     -0.887      0.009     -0.006      0.300
 C41  C81 #14    N1    37   37   58    0     119.165     -0.887      0.028     -0.019      0.300
 N1   C81 #14    N8    58   37   38    0     119.667     -8.695      0.009     -0.059      0.300
 N8   C81 #14    N1    38   37   58    0     119.667     -8.695      0.025     -0.166      0.300
 C41  C81 #14    N8    37   37   38    0     121.168     -4.971      0.028      0.150     -0.424
 N8   C81 #14    C41   38   37   37    0     121.168     -4.971      0.025      0.148     -0.466

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.9789


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C81  H1 #15        37 58 37 36        -2.101       0.002      0.025
 C2   N1   H1   C81 #14       37 58 36 37         2.067       0.002      0.025
 C81  N1   H1   C2 #2         37 58 36 37        -2.001       0.002      0.025
 N1   C2   N2   N3 #4         58 37 40 38        -1.085       0.001      0.035
 N1   C2   N3   N2 #3         58 37 38 40         1.131       0.001      0.035
 N2   C2   N3   N1 #1         40 37 38 58        -1.076       0.001      0.035
 C2   N2   H21  H22 #17       37 40 28 28        43.215       0.164      0.004
 C2   N2   H22  H21 #16       37 40 28 28       -39.630       0.138      0.004
 H21  N2   H22  C2 #2         28 40 28 37        40.521       0.144      0.004
 N3   C4   N4   C41 #7        38 37 40 37         4.081       0.013      0.035
 N3   C4   C41  N4 #6         38 37 37 40        -4.436       0.015      0.035
 N4   C4   C41  N3 #4         40 37 37 38         4.274       0.014      0.035
 C4   N4   H41  H42 #19       37 40 28 28       -41.664       0.152      0.004
 C4   N4   H42  H41 #18       37 40 28 28        42.124       0.156      0.004
 H41  N4   H42  C4 #5         28 40 28 37       -42.131       0.156      0.004
 C4   C41  N5   C81 #14       37 37 38 37        -0.728       0.000      0.035
 C4   C41  C81  N5 #8         37 37 37 38         0.670       0.000      0.035
 N5   C41  C81  C4 #5         38 37 37 37        -0.704       0.000      0.035
 N5   C6   C61  C7 #11        38 37  1 37         0.000       0.000      0.035
 N5   C6   C7   C61 #10       38 37 37  1         0.000       0.000      0.035
 C61  C6   C7   N5 #8          1 37 37 38         0.000       0.000      0.035
 C6   C7   C71  N8 #13        37 37  1 38         0.000       0.000      0.035
 C6   C7   N8   C71 #12       37 37 38  1         0.000       0.000      0.035
 C71  C7   N8   C6 #9          1 37 38 37         0.000       0.000      0.035
 N1   C81  C41  N8 #13        58 37 37 38        -0.111       0.000      0.035
 N1   C81  N8   C41 #7        58 37 38 37         0.112       0.000      0.035
 C41  C81  N8   N1 #1         37 37 38 58        -0.114       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.9617


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N2 #3      H21      58  37  40  28     0     -40.600     1.694   0.000   4.000   0.000
 N1   C2 #2      N2 #3      H22      58  37  40  28     0    -173.697     0.048   0.000   4.000   0.000
 N1   C2 #2      N3 #4      C4       58  37  38  37     0       0.403     0.000   0.000   7.000   0.000
 N1   C81 #14    C41 #7     C4       58  37  37  37     0       0.378     0.000   0.000   7.000   0.000
 N1   C81 #14    C41 #7     N5       58  37  37  38     0     179.598     0.000   0.000   7.000   0.000
 N1   C81 #14    N8 #13     C7       58  37  38  37     0     179.981     0.000   0.000   7.000   0.000
 C2   N1 #1      C81 #14    C41      37  58  37  37     0      -0.287     0.000   0.000   6.000   0.000
 C2   N1 #1      C81 #14    N8       37  58  37  38     0     179.585     0.000   0.000   6.000   0.000
 C2   N3 #4      C4 #5      N4       37  38  37  40     0     174.801     0.057   0.000   7.000   0.000
 C2   N3 #4      C4 #5      C41      37  38  37  37     0      -0.283     0.000   0.000   7.000   0.000
 N2   C2 #2      N1 #1      C81      40  37  58  37     0    -178.832     0.002   0.000   6.000   0.000
 N2   C2 #2      N1 #1      H1       40  37  58  36     0      -1.273     0.003   0.000   6.000   0.000
 N2   C2 #2      N3 #4      C4       40  37  38  37     0     179.121     0.002   0.000   7.000   0.000
 N3   C2 #2      N1 #1      C81      38  37  58  37     0      -0.125     0.000   0.000   6.000   0.000
 N3   C2 #2      N1 #1      H1       38  37  58  36     0     177.434     0.012   0.000   6.000   0.000
 N3   C2 #2      N2 #3      H21      38  37  40  28     0     140.629     1.610   0.000   4.000   0.000
 N3   C2 #2      N2 #3      H22      38  37  40  28     0       7.533     0.069   0.000   4.000   0.000
 N3   C4 #5      N4 #6      H41      38  37  40  28     0      11.084     0.148   0.000   4.000   0.000
 N3   C4 #5      N4 #6      H42      38  37  40  28     0     144.250     1.365   0.000   4.000   0.000
 N3   C4 #5      C41 #7     N5       38  37  37  38     0    -179.290     0.001   0.000   7.000   0.000
 N3   C4 #5      C41 #7     C81      38  37  37  37     0      -0.096     0.000   0.000   7.000   0.000
 C4   C41 #7     N5 #8      C6       37  37  38  37     0     179.723     0.000   0.000   7.000   0.000
 C4   C41 #7     C81 #14    N8       37  37  37  38     0    -179.492     0.001   0.000   7.000   0.000
 N4   C4 #5      C41 #7     N5       40  37  37  38     0       5.858     0.073   0.000   7.000   0.000
 N4   C4 #5      C41 #7     C81      40  37  37  37     0    -174.948     0.054   0.000   7.000   0.000
 C41  C4 #5      N4 #6      H41      37  37  40  28     0    -173.652     0.126   0.715   2.628   3.355
 C41  C4 #5      N4 #6      H42      37  37  40  28     0     -40.486     2.539   0.715   2.628   3.355
 C41  N5 #8      C6 #9      C61      37  38  37   1     0     179.566     0.000   0.000   7.000   0.000
 C41  N5 #8      C6 #9      C7       37  38  37  37     0      -0.463     0.000   0.000   7.000   0.000
 C41  C81 #14    N1 #1      H1       37  37  58  36     0    -177.923     0.008   0.000   6.000   0.000
 C41  C81 #14    N8 #13     C7       37  37  38  37     0      -0.149     0.000   0.000   7.000   0.000
 N5   C41 #7     C81 #14    N8       38  37  37  38     0      -0.272     0.000   0.000   7.000   0.000
 N5   C6 #9      C61 #10    H61      38  37   1   5     0     119.330     0.200   0.000   0.000   0.200
 N5   C6 #9      C61 #10    H62      38  37   1   5     0      -0.051     0.200   0.000   0.000   0.200
 N5   C6 #9      C61 #10    H63      38  37   1   5     0    -119.430     0.200   0.000   0.000   0.200
 N5   C6 #9      C7 #11     C71      38  37  37   1     0    -179.923     0.000   0.000   7.000   0.000
 N5   C6 #9      C7 #11     N8       38  37  37  38     0       0.047     0.000   0.000   7.000   0.000
 C6   N5 #8      C41 #7     C81      37  38  37  37     0       0.571     0.001   0.000   7.000   0.000
 C6   C7 #11     C71 #12    H71      37  37   1   5     0    -180.000     0.000   0.000  -0.420   0.391
 C6   C7 #11     C71 #12    H72      37  37   1   5     0      60.645    -0.319   0.000  -0.420   0.391
 C6   C7 #11     C71 #12    H73      37  37   1   5     0     -60.638    -0.319   0.000  -0.420   0.391
 C6   C7 #11     N8 #13     C81      37  37  38  37     0       0.259     0.000   0.000   7.000   0.000
 C61  C6 #9      C7 #11     C71       1  37  37   1     0       0.047     0.000   0.000   7.000   0.000
 C61  C6 #9      C7 #11     N8        1  37  37  38     0    -179.983     0.000   0.000   7.000   0.000
 C7   C6 #9      C61 #10    H61      37  37   1   5     0     -60.640    -0.319   0.000  -0.420   0.391
 C7   C6 #9      C61 #10    H62      37  37   1   5     0     179.978     0.000   0.000  -0.420   0.391
 C7   C6 #9      C61 #10    H63      37  37   1   5     0      60.599    -0.319   0.000  -0.420   0.391
 C71  C7 #11     N8 #13     C81       1  37  38  37     0    -179.769     0.000   0.000   7.000   0.000
 N8   C7 #11     C71 #12    H71      38  37   1   5     0       0.029     0.200   0.000   0.000   0.200
 N8   C7 #11     C71 #12    H72      38  37   1   5     0    -119.327     0.200   0.000   0.000   0.200
 N8   C7 #11     C71 #12    H73      38  37   1   5     0     119.391     0.200   0.000   0.000   0.200
 N8   C81 #14    N1 #1      H1       38  37  58  36     0       1.948     0.007   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.7476


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -32.675    26.355    49.735   -23.379   -66.554     7.523

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      N1 #1       2.655    3.672    5.402   -1.730   -6.756  3.975  0.064 
 C4 #5      N2 #3       3.539    0.036    0.365   -0.330  -25.609  4.055  0.068 
 N4 #6      N1 #1       4.044   -0.062    0.031   -0.093   13.066  3.791  0.071 
 N4 #6      C2 #2       3.529    0.041    0.377   -0.335  -48.282  4.055  0.068 
 C41 #7     C2 #2       2.723    5.069    7.254   -2.185   21.469  4.193  0.068 
 C41 #7     N2 #3       4.099   -0.067    0.059   -0.127  -22.333  4.055  0.068 
 N5 #8      N1 #1       3.605   -0.070    0.103   -0.173    7.562  3.708  0.072 
 N5 #8      C2 #2       4.081   -0.064    0.050   -0.114  -38.422  3.995  0.065 
 N5 #8      N3 #4       3.675   -0.072    0.089   -0.161   25.703  3.735  0.072 
 N5 #8      N4 #6       2.867    1.092    2.005   -0.913   47.646  3.816  0.072 
 C6 #9      N1 #1       4.053   -0.063    0.050   -0.113   -2.412  3.975  0.064 
 C6 #9      C4 #5       3.647    0.043    0.379   -0.336    4.599  4.193  0.068 
 C6 #9      N4 #6       4.222   -0.064    0.040   -0.104  -11.649  4.055  0.068 
 C61 #10    C41 #7      3.687   -0.023    0.232   -0.256    2.965  4.075  0.067 
 C7 #11     N1 #1       3.554   -0.008    0.259   -0.266   -2.059  3.975  0.064 
 C7 #11     C2 #2       4.652   -0.051    0.018   -0.069    9.067  4.193  0.068 
 C7 #11     C4 #5       4.112   -0.067    0.087   -0.154    5.446  4.193  0.068 
 C7 #11     C41 #7      2.716    5.187    7.406   -2.220    4.648  4.193  0.068 
 C71 #12    C41 #7      4.217   -0.064    0.043   -0.106    3.462  4.075  0.067 
 C71 #12    N5 #8       3.778   -0.068    0.085   -0.154   -5.788  3.843  0.069 
 C71 #12    C61 #10     2.992    0.888    1.693   -0.804    1.686  3.938  0.068 
 N8 #13     C2 #2       3.553    0.000    0.280   -0.281  -33.040  3.995  0.065 
 N8 #13     N3 #4       4.114   -0.056    0.021   -0.077   30.658  3.735  0.072 
 N8 #13     C4 #5       3.635   -0.029    0.213   -0.242  -17.179  3.995  0.065 
 N8 #13     N5 #8       2.801    1.128    2.058   -0.931   33.584  3.735  0.072 
 N8 #13     C61 #10     3.789   -0.069    0.082   -0.151   -5.772  3.843  0.069 
 C81 #14    N2 #3       3.567    0.019    0.332   -0.313  -41.583  4.055  0.068 
 C81 #14    N3 #4       2.756    2.699    4.133   -1.435  -36.921  3.995  0.065 
 C81 #14    N4 #6       3.662   -0.022    0.242   -0.264  -40.517  4.055  0.068 
 C81 #14    C6 #9       2.718    5.152    7.361   -2.209   10.053  4.193  0.068 
 C81 #14    C61 #10     4.218   -0.063    0.043   -0.106    7.492  4.075  0.067 
 C81 #14    C71 #12     3.686   -0.023    0.233   -0.256    6.419  4.075  0.067 
 H1 #15     N2 #3       2.524   -0.017    0.025   -0.042  -39.804  2.602  0.017 
 H1 #15     C4 #5       3.665   -0.027    0.012   -0.039   16.751  3.403  0.031 
 H1 #15     C41 #7      3.264   -0.029    0.053   -0.082   10.646  3.403  0.031 
 H1 #15     N8 #13      2.486   -0.018    0.023   -0.041  -27.828  2.540  0.018 
 H21 #16    N1 #1       2.619    0.098    0.335   -0.237   -6.682  3.146  0.036 
 H21 #16    H1 #15      2.485   -0.019    0.041   -0.060   23.941  2.614  0.022 
 H22 #17    N1 #1       3.173   -0.036    0.032   -0.068   -5.533  3.146  0.036 
 H22 #17    N3 #4       2.372   -0.014    0.042   -0.056  -25.498  2.540  0.018 
 H22 #17    C4 #5       3.712   -0.025    0.010   -0.035   14.477  3.403  0.031 
 H41 #18    N3 #4       2.397   -0.015    0.037   -0.052  -25.241  2.540  0.018 
 H41 #18    C41 #7      3.291   -0.030    0.048   -0.078    9.244  3.403  0.031 
 H42 #19    C41 #7      2.641    0.303    0.627   -0.324   11.477  3.403  0.031 
 H42 #19    N5 #8       2.638   -0.017    0.011   -0.028  -30.635  2.540  0.018 
 H61 #20    N5 #8       3.155   -0.017    0.098   -0.114    0.000  3.450  0.032 
 H61 #20    C7 #11      2.858    0.361    0.668   -0.308    0.000  3.793  0.025 
 H61 #20    C71 #12     2.970    0.092    0.288   -0.196    0.000  3.599  0.028 
 H62 #21    C41 #7      3.862   -0.024    0.019   -0.044    0.000  3.793  0.025 
 H62 #21    N5 #8       2.505    0.747    1.254   -0.507    0.000  3.450  0.032 
 H62 #21    C7 #11      3.433   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H63 #22    N5 #8       3.156   -0.017    0.098   -0.114    0.000  3.450  0.032 
 H63 #22    C7 #11      2.857    0.361    0.669   -0.308    0.000  3.793  0.025 
 H63 #22    C71 #12     2.970    0.092    0.288   -0.196    0.000  3.599  0.028 
 H71 #23    C6 #9       3.430   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H71 #23    N8 #13      2.507    0.737    1.240   -0.503    0.000  3.450  0.032 
 H71 #23    C81 #14     3.864   -0.024    0.019   -0.044    0.000  3.793  0.025 
 H72 #24    C6 #9       2.851    0.372    0.684   -0.312    0.000  3.793  0.025 
 H72 #24    C61 #10     2.969    0.093    0.289   -0.196    0.000  3.599  0.028 
 H72 #24    N8 #13      3.160   -0.017    0.096   -0.113    0.000  3.450  0.032 
 H72 #24    H61 #20     2.547    0.025    0.142   -0.117    0.000  2.970  0.022 
 H72 #24    H63 #22     3.112   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H73 #25    C6 #9       2.851    0.372    0.684   -0.312    0.000  3.793  0.025 
 H73 #25    C61 #10     2.968    0.093    0.290   -0.196    0.000  3.599  0.028 
 H73 #25    N8 #13      3.160   -0.017    0.096   -0.113    0.000  3.450  0.032 
 H73 #25    H61 #20     3.111   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H73 #25    H63 #22     2.547    0.025    0.143   -0.117    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  L-ARGININE DIHYDRATE (NEUTRON STUDY) PEPSEQ A=1 ARG         981051405          

 
 
 New Structure Name/Conformational Index: ARGIND11
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CO2M   C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CGD+   H1 #7       HNR    H3 #8       HC  
 H4 #9       HNR    H6 #10      HC     H7 #11      HC     H9 #12      HC  
 H10 #13     HC     H12 #14     HC     H13 #15     HC     H14 #16     HGD+
 H15 #17     HGD+   H16 #18     HGD+   H17 #19     HGD+   H18 #20     HGD+
 N1 #21      NR     N2 #22      NGD+   N3 #23      NGD+   N4 #24      NGD+
 O1 #25      O2CM   O3 #26      O2CM
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        41    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6        57    H1 #7        23    H3 #8         5
 H4 #9        23    H6 #10        5    H7 #11        5    H9 #12        5
 H10 #13       5    H12 #14       5    H13 #15       5    H14 #16      36
 H15 #17      36    H16 #18      36    H17 #19      36    H18 #20      36
 N1 #21        8    N2 #22       56    N3 #23       56    N4 #24       56
 O1 #25       32    O3 #26       32
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    H1 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H6 #10     0.000    H7 #11     0.000    H9 #12     0.000
 H10 #13    0.000    H12 #14    0.000    H13 #15    0.000    H14 #16    0.000
 H15 #17    0.000    H16 #18    0.000    H17 #19    0.000    H18 #20    0.000
 N1 #21     0.000    N2 #22     0.333    N3 #23     0.333    N4 #24     0.333
 O1 #25    -0.500    O3 #26    -0.500
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.906    C2 #2      0.164    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.328    C6 #6      1.200    H1 #7      0.360    H3 #8      0.000
 H4 #9      0.360    H6 #10     0.000    H7 #11     0.000    H9 #12     0.000
 H10 #13    0.000    H12 #14    0.000    H13 #15    0.000    H14 #16    0.450
 H15 #17    0.450    H16 #18    0.450    H17 #19    0.450    H18 #20    0.450
 N1 #21    -0.990    N2 #22    -0.967    N3 #23    -0.844    N4 #24    -0.967
 O1 #25    -0.900    O3 #26    -0.900
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -207.43597
 
 Bond Stretching          4.94200
 Angle Bending           10.43996
 Out-of-Plane Bending     2.26776
 Stretch-Bend             0.25017
 Bond Torsion
     Rotatable Bonds     -2.46685
     Ring Bonds           0.00000
     Total Torsion       -2.46685
 Nonbonded
     vdW Repulsion       50.73954
     vdW Attraction     -29.11000
     Net vdW             21.62954
 Electrostatic         -244.49855
 
     RMS gradient =  2.80E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         41    1     0      1.554    1.510    0.044     0.493     3.830
 C1 #1      O1 #25        41   32     0      1.282    1.261    0.021     0.284     9.756
 C1 #1      O3 #26        41   32     0      1.259    1.261   -0.002     0.003     9.756
 C2 #2      C3 #3          1    1     0      1.539    1.508    0.031     0.271     4.258
 C2 #2      H3 #8          1    5     0      1.097    1.093    0.004     0.004     4.766
 C2 #2      N1 #21         1    8     0      1.491    1.451    0.040     0.549     5.084
 C3 #3      C4 #4          1    1     0      1.544    1.508    0.036     0.371     4.258
 C3 #3      H6 #10         1    5     0      1.097    1.093    0.004     0.007     4.766
 C3 #3      H7 #11         1    5     0      1.099    1.093    0.006     0.013     4.766
 C4 #4      C5 #5          1    1     0      1.534    1.508    0.026     0.190     4.258
 C4 #4      H9 #12         1    5     0      1.098    1.093    0.005     0.008     4.766
 C4 #4      H10 #13        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      H12 #14        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      H13 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      N3 #23         1   56     0      1.457    1.453    0.004     0.005     4.166
 C6 #6      N2 #22        57   56     0      1.337    1.383   -0.046     0.680     4.137
 C6 #6      N3 #23        57   56     0      1.337    1.383   -0.046     0.699     4.137
 C6 #6      N4 #24        57   56     0      1.332    1.383   -0.051     0.875     4.137
 H1 #7      N1 #21        23    8     0      1.029    1.019    0.010     0.046     6.490
 H4 #9      N1 #21        23    8     0      1.023    1.019    0.004     0.007     6.490
 H14 #16    N3 #23        36   56     0      1.032    1.017    0.015     0.108     6.490
 H15 #17    N2 #22        36   56     0      1.007    1.017   -0.010     0.049     6.490
 H16 #18    N2 #22        36   56     0      1.007    1.017   -0.010     0.045     6.490
 H17 #19    N4 #24        36   56     0      1.035    1.017    0.018     0.150     6.490
 H18 #20    N4 #24        36   56     0      1.004    1.017   -0.013     0.081     6.490

      TOTAL BOND STRAIN ENERGY =     4.9420


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.502    114.689      0.813      0.017      1.209
 C2   C1 #1      O3     1   41   32    0     117.771    114.689      3.082      0.246      1.209
 O1   C1 #1      O3    32   41   32    0     126.016    130.600     -4.584      0.561      1.181
 C1   C2 #2      C3    41    1    1    0     110.961     98.422     12.539      1.038      0.330
 C1   C2 #2      H3    41    1    5    0     107.854    108.904     -1.050      0.013      0.525
 C1   C2 #2      N1    41    1    8    0     110.182    103.868      6.314      1.031      1.234
 C3   C2 #2      H3     1    1    5    0     108.682    110.549     -1.867      0.049      0.636
 C3   C2 #2      N1     1    1    8    0     111.246    108.290      2.956      0.146      0.777
 H3   C2 #2      N1     5    1    8    0     107.788    110.297     -2.509      0.092      0.653
 C2   C3 #3      C4     1    1    1    0     118.020    109.608      8.413      1.243      0.851
 C2   C3 #3      H6     1    1    5    0     109.536    110.549     -1.013      0.014      0.636
 C2   C3 #3      H7     1    1    5    0     106.783    110.549     -3.766      0.203      0.636
 C4   C3 #3      H6     1    1    5    0     109.260    110.549     -1.289      0.023      0.636
 C4   C3 #3      H7     1    1    5    0     106.854    110.549     -3.695      0.195      0.636
 H6   C3 #3      H7     5    1    5    0     105.640    108.836     -3.196      0.118      0.516
 C3   C4 #4      C5     1    1    1    0     115.022    109.608      5.414      0.526      0.851
 C3   C4 #4      H9     1    1    5    0     106.946    110.549     -3.603      0.185      0.636
 C3   C4 #4      H10    1    1    5    0     111.252    110.549      0.703      0.007      0.636
 C5   C4 #4      H9     1    1    5    0     106.579    110.549     -3.970      0.226      0.636
 C5   C4 #4      H10    1    1    5    0     110.199    110.549     -0.350      0.002      0.636
 H9   C4 #4      H10    5    1    5    0     106.308    108.836     -2.528      0.074      0.516
 C4   C5 #5      H12    1    1    5    0     109.484    110.549     -1.065      0.016      0.636
 C4   C5 #5      H13    1    1    5    0     109.271    110.549     -1.278      0.023      0.636
 C4   C5 #5      N3     1    1   56    0     111.820    110.371      1.449      0.055      1.199
 H12  C5 #5      H13    5    1    5    0     108.868    108.836      0.032      0.000      0.516
 H12  C5 #5      N3     5    1   56    0     110.063    108.223      1.840      0.060      0.814
 H13  C5 #5      N3     5    1   56    0     107.267    108.223     -0.956      0.016      0.814
 N2   C6 #6      N3    56   57   56    0     121.930    120.010      1.920      0.107      1.342
 N2   C6 #6      N4    56   57   56    0     119.006    120.010     -1.004      0.030      1.342
 N3   C6 #6      N4    56   57   56    0     119.053    120.010     -0.957      0.027      1.342
 C2   N1 #21     H1     1    8   23    0     105.072    109.062     -3.990      0.274      0.763
 C2   N1 #21     H4     1    8   23    0     106.623    109.062     -2.439      0.101      0.763
 H1   N1 #21     H4    23    8   23    0     101.555    105.998     -4.443      0.265      0.595
 C6   N2 #22     H15   57   56   36    0     120.199    120.649     -0.450      0.003      0.646
 C6   N2 #22     H16   57   56   36    0     120.207    120.649     -0.442      0.003      0.646
 H15  N2 #22     H16   36   56   36    0     119.385    117.534      1.851      0.033      0.450
 C5   N3 #23     C6     1   56   57    0     126.883    119.267      7.616      0.932      0.774
 C5   N3 #23     H14    1   56   36    0     118.264    123.585     -5.321      0.304      0.472
 C6   N3 #23     H14   57   56   36    0     111.088    120.649     -9.561      1.381      0.646
 C6   N4 #24     H17   57   56   36    0     113.764    120.649     -6.885      0.703      0.646
 C6   N4 #24     H18   57   56   36    0     123.007    120.649      2.358      0.077      0.646
 H17  N4 #24     H18   36   56   36    0     116.135    117.534     -1.399      0.020      0.450

     TOTAL ANGLE STRAIN ENERGY =    10.4400


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.502      0.813      0.044      0.045      0.503
 O1   C1 #1      C2    32   41    1    0     115.502      0.813      0.021      0.039      0.943
 C2   C1 #1      O3     1   41   32    0     117.771      3.082      0.044      0.172      0.503
 O3   C1 #1      C2    32   41    1    0     117.771      3.082     -0.002     -0.016      0.943
 O1   C1 #1      O3    32   41   32    0     126.016     -4.584      0.021     -0.154      0.652
 O3   C1 #1      O1    32   41   32    0     126.016     -4.584     -0.002      0.016      0.652
 C1   C2 #2      C3    41    1    1    0     110.961     12.539      0.044      0.071      0.051
 C3   C2 #2      C1     1    1   41    0     110.961     12.539      0.031      0.118      0.122
 C1   C2 #2      H3    41    1    5    0     107.854     -1.050      0.044     -0.014      0.118
 H3   C2 #2      C1     5    1   41    0     107.854     -1.050      0.004     -0.001      0.093
 C1   C2 #2      N1    41    1    8    0     110.182      6.314      0.044      0.210      0.300
 N1   C2 #2      C1     8    1   41    0     110.182      6.314      0.040      0.192      0.300
 C3   C2 #2      H3     1    1    5    0     108.682     -1.867      0.031     -0.033      0.227
 H3   C2 #2      C3     5    1    1    0     108.682     -1.867      0.004     -0.001      0.070
 C3   C2 #2      N1     1    1    8    0     111.246      2.956      0.031      0.031      0.136
 N1   C2 #2      C3     8    1    1    0     111.246      2.956      0.040      0.084      0.282
 H3   C2 #2      N1     5    1    8    0     107.788     -2.509      0.004     -0.001      0.027
 N1   C2 #2      H3     8    1    5    0     107.788     -2.509      0.040     -0.091      0.358
 C2   C3 #3      C4     1    1    1    0     118.020      8.413      0.031      0.133      0.206
 C4   C3 #3      C2     1    1    1    0     118.020      8.413      0.036      0.157      0.206
 C2   C3 #3      H6     1    1    5    0     109.536     -1.013      0.031     -0.018      0.227
 H6   C3 #3      C2     5    1    1    0     109.536     -1.013      0.004     -0.001      0.070
 C2   C3 #3      H7     1    1    5    0     106.783     -3.766      0.031     -0.066      0.227
 H7   C3 #3      C2     5    1    1    0     106.783     -3.766      0.006     -0.004      0.070
 C4   C3 #3      H6     1    1    5    0     109.260     -1.289      0.036     -0.026      0.227
 H6   C3 #3      C4     5    1    1    0     109.260     -1.289      0.004     -0.001      0.070
 C4   C3 #3      H7     1    1    5    0     106.854     -3.695      0.036     -0.076      0.227
 H7   C3 #3      C4     5    1    1    0     106.854     -3.695      0.006     -0.004      0.070
 H6   C3 #3      H7     5    1    5    0     105.640     -3.196      0.004     -0.004      0.115
 H7   C3 #3      H6     5    1    5    0     105.640     -3.196      0.006     -0.006      0.115
 C3   C4 #4      C5     1    1    1    0     115.022      5.414      0.036      0.101      0.206
 C5   C4 #4      C3     1    1    1    0     115.022      5.414      0.026      0.072      0.206
 C3   C4 #4      H9     1    1    5    0     106.946     -3.603      0.036     -0.074      0.227
 H9   C4 #4      C3     5    1    1    0     106.946     -3.603      0.005     -0.003      0.070
 C3   C4 #4      H10    1    1    5    0     111.252      0.703      0.036      0.014      0.227
 H10  C4 #4      C3     5    1    1    0     111.252      0.703      0.002      0.000      0.070
 C5   C4 #4      H9     1    1    5    0     106.579     -3.970      0.026     -0.058      0.227
 H9   C4 #4      C5     5    1    1    0     106.579     -3.970      0.005     -0.003      0.070
 C5   C4 #4      H10    1    1    5    0     110.199     -0.350      0.026     -0.005      0.227
 H10  C4 #4      C5     5    1    1    0     110.199     -0.350      0.002      0.000      0.070
 H9   C4 #4      H10    5    1    5    0     106.308     -2.528      0.005     -0.004      0.115
 H10  C4 #4      H9     5    1    5    0     106.308     -2.528      0.002     -0.001      0.115
 C4   C5 #5      H12    1    1    5    0     109.484     -1.065      0.026     -0.016      0.227
 H12  C5 #5      C4     5    1    1    0     109.484     -1.065      0.002      0.000      0.070
 C4   C5 #5      H13    1    1    5    0     109.271     -1.278      0.026     -0.019      0.227
 H13  C5 #5      C4     5    1    1    0     109.271     -1.278      0.002      0.000      0.070
 C4   C5 #5      N3     1    1   56    0     111.820      1.449      0.026      0.024      0.262
 N3   C5 #5      C4    56    1    1    0     111.820      1.449      0.004      0.007      0.451
 H12  C5 #5      H13    5    1    5    0     108.868      0.032      0.002      0.000      0.115
 H13  C5 #5      H12    5    1    5    0     108.868      0.032      0.002      0.000      0.115
 H12  C5 #5      N3     5    1   56    0     110.063      1.840      0.002      0.000      0.031
 N3   C5 #5      H12   56    1    5    0     110.063      1.840      0.004      0.008      0.384
 H13  C5 #5      N3     5    1   56    0     107.267     -0.956      0.002      0.000      0.031
 N3   C5 #5      H13   56    1    5    0     107.267     -0.956      0.004     -0.004      0.384
 N2   C6 #6      N3    56   57   56    0     121.930      1.920     -0.046     -0.095      0.431
 N3   C6 #6      N2    56   57   56    0     121.930      1.920     -0.046     -0.096      0.431
 N2   C6 #6      N4    56   57   56    0     119.006     -1.004     -0.046      0.050      0.431
 N4   C6 #6      N2    56   57   56    0     119.006     -1.004     -0.051      0.056      0.431
 N3   C6 #6      N4    56   57   56    0     119.053     -0.957     -0.046      0.048      0.431
 N4   C6 #6      N3    56   57   56    0     119.053     -0.957     -0.051      0.053      0.431
 C2   N1 #21     H1     1    8   23    0     105.072     -3.990      0.040     -0.125      0.309
 H1   N1 #21     C2    23    8    1    0     105.072     -3.990      0.010     -0.014      0.135
 C2   N1 #21     H4     1    8   23    0     106.623     -2.439      0.040     -0.076      0.309
 H4   N1 #21     C2    23    8    1    0     106.623     -2.439      0.004     -0.003      0.135
 H1   N1 #21     H4    23    8   23    0     101.555     -4.443      0.010     -0.021      0.190
 H4   N1 #21     H1    23    8   23    0     101.555     -4.443      0.004     -0.008      0.190
 C6   N2 #22     H15   57   56   36    0     120.199     -0.450     -0.046      0.004      0.068
 H15  N2 #22     C6    36   56   57    0     120.199     -0.450     -0.010      0.001      0.108
 C6   N2 #22     H16   57   56   36    0     120.207     -0.442     -0.046      0.003      0.068
 H16  N2 #22     C6    36   56   57    0     120.207     -0.442     -0.010      0.001      0.108
 H15  N2 #22     H16   36   56   36    0     119.385      1.851     -0.010     -0.005      0.101
 H16  N2 #22     H15   36   56   36    0     119.385      1.851     -0.010     -0.005      0.101
 C5   N3 #23     C6     1   56   57    0     126.883      7.616      0.004      0.002      0.026
 C6   N3 #23     C5    57   56    1    0     126.883      7.616     -0.046     -0.342      0.386
 C5   N3 #23     H14    1   56   36    0     118.264     -5.321      0.004     -0.012      0.211
 H14  N3 #23     C5    36   56    1    0     118.264     -5.321      0.015      0.008     -0.040
 C6   N3 #23     H14   57   56   36    0     111.088     -9.561     -0.046      0.076      0.068
 H14  N3 #23     C6    36   56   57    0     111.088     -9.561      0.015     -0.040      0.108
 C6   N4 #24     H17   57   56   36    0     113.764     -6.885     -0.051      0.061      0.068
 H17  N4 #24     C6    36   56   57    0     113.764     -6.885      0.018     -0.034      0.108
 C6   N4 #24     H18   57   56   36    0     123.007      2.358     -0.051     -0.021      0.068
 H18  N4 #24     C6    36   56   57    0     123.007      2.358     -0.013     -0.008      0.108
 H17  N4 #24     H18   36   56   36    0     116.135     -1.399      0.018     -0.006      0.101
 H18  N4 #24     H17   36   56   36    0     116.135     -1.399     -0.013      0.005      0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2502


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   O1   O3 #26         1 41 32 32         8.022       0.251      0.178
 C2   C1   O3   O1 #25         1 41 32 32        -8.184       0.261      0.178
 O1   C1   O3   C2 #2         32 41 32  1         8.959       0.313      0.178
 N2   C6   N3   N4 #24        56 57 56 56         1.075       0.004      0.158
 N2   C6   N4   N3 #23        56 57 56 56        -1.043       0.004      0.158
 N3   C6   N4   N2 #22        56 57 56 56         1.044       0.004      0.158
 C2   N1   H1   H4 #9          1  8 23 23        66.206       0.000      0.000
 C2   N1   H4   H1 #7          1  8 23 23       -67.229       0.000      0.000
 H1   N1   H4   C2 #2         23  8 23  1        64.397       0.000      0.000
 C6   N2   H15  H16 #18       57 56 36 36         4.564       0.009      0.020
 C6   N2   H16  H15 #17       57 56 36 36        -4.565       0.009      0.020
 H15  N2   H16  C6 #6         36 56 36 57         4.527       0.009      0.020
 C5   N3   C6   H14 #16        1 56 57 36        20.922       0.192      0.020
 C5   N3   H14  C6 #6          1 56 36 57       -18.923       0.157      0.020
 C6   N3   H14  C5 #5         57 56 36  1        17.826       0.139      0.020
 C6   N4   H17  H18 #20       57 56 36 36       -25.342       0.282      0.020
 C6   N4   H18  H17 #19       57 56 36 36        27.847       0.340      0.020
 H17  N4   H18  C6 #6         36 56 36 57       -25.871       0.293      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     2.2678


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       41   1   1   1     0     -67.613     0.012   0.000   0.000   0.300
 C1   C2 #2      C3 #3      H6       41   1   1   5     0      58.212     0.000   0.000   0.000  -0.141
 C1   C2 #2      C3 #3      H7       41   1   1   5     0     172.153    -0.006   0.000   0.000  -0.141
 C1   C2 #2      N1 #21     H1       41   1   8  23     0      34.504     0.095   0.000  -0.300   0.500
 C1   C2 #2      N1 #21     H4       41   1   8  23     0     -72.767    -0.220   0.000  -0.300   0.500
 C2   C3 #3      C4 #4      C5        1   1   1   1     0      90.209     0.900   0.103   0.681   0.332
 C2   C3 #3      C4 #4      H9        1   1   1   5     0    -151.665     0.017   0.639  -0.630   0.264
 C2   C3 #3      C4 #4      H10       1   1   1   5     0     -35.976     0.452   0.639  -0.630   0.264
 C3   C2 #2      C1 #1      O1        1   1  41  32     0      99.839     1.226   0.000   1.263   0.000
 C3   C2 #2      C1 #1      O3        1   1  41  32     0     -71.087     1.130   0.000   1.263   0.000
 C3   C2 #2      N1 #21     H1        1   1   8  23     0     -88.989     0.238  -0.428   0.323   0.280
 C3   C2 #2      N1 #21     H4        1   1   8  23     0     163.740     0.065  -0.428   0.323   0.280
 C3   C4 #4      C5 #5      H12       1   1   1   5     0      48.390     0.203   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      H13       1   1   1   5     0     167.539     0.005   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      N3        1   1   1  56     0     -73.861     0.038   0.000   0.000   0.300
 C4   C3 #3      C2 #2      H3        1   1   1   5     0     173.955     0.001   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      N1        1   1   1   8     0      55.434    -1.160  -1.420  -0.092   1.101
 C4   C5 #5      N3 #23     C6        1   1  56  57     0     142.378    -0.084  -0.870   0.775  -0.406
 C4   C5 #5      N3 #23     H14       1   1  56  36     0     -13.704     0.887   0.875   0.668  -0.015
 C5   C4 #4      C3 #3      H6        1   1   1   5     0     -35.750     0.457   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H7        1   1   1   5     0    -149.594     0.017   0.639  -0.630   0.264
 C5   N3 #23     C6 #6      N2        1  56  57  56     0      19.715     0.662   0.000   6.886  -0.161
 C5   N3 #23     C6 #6      N4        1  56  57  56     0    -161.515     0.657   0.000   6.886  -0.161
 C6   N3 #23     C5 #5      H12      57  56   1   5     0      20.460     0.477   0.952  -0.715  -0.483
 C6   N3 #23     C5 #5      H13      57  56   1   5     0     -97.838    -0.628   0.952  -0.715  -0.483
 H1   N1 #21     C2 #2      H3       23   8   1   5     0     151.954     0.054  -0.152  -0.440   0.357
 H3   C2 #2      C1 #1      O1        5   1  41  32     0    -141.230    -0.076   0.000   0.000  -0.106
 H3   C2 #2      C1 #1      O3        5   1  41  32     0      47.845    -0.010   0.000   0.000  -0.106
 H3   C2 #2      C3 #3      H6        5   1   1   5     0     -60.220    -0.832   0.284  -1.386   0.314
 H3   C2 #2      C3 #3      H7        5   1   1   5     0      53.721    -0.666   0.284  -1.386   0.314
 H3   C2 #2      N1 #21     H4        5   1   8  23     0      44.683    -0.293  -0.152  -0.440   0.357
 H6   C3 #3      C2 #2      N1        5   1   1   8     0    -178.741     0.000  -0.744  -1.235   0.337
 H6   C3 #3      C4 #4      H9        5   1   1   5     0      82.376    -1.105   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H10       5   1   1   5     0    -161.935    -0.061   0.284  -1.386   0.314
 H7   C3 #3      C2 #2      N1        5   1   1   8     0     -64.800    -1.536  -0.744  -1.235   0.337
 H7   C3 #3      C4 #4      H9        5   1   1   5     0     -31.467     0.030   0.284  -1.386   0.314
 H7   C3 #3      C4 #4      H10       5   1   1   5     0      84.221    -1.105   0.284  -1.386   0.314
 H9   C4 #4      C5 #5      H12       5   1   1   5     0     -69.943    -1.011   0.284  -1.386   0.314
 H9   C4 #4      C5 #5      H13       5   1   1   5     0      49.207    -0.535   0.284  -1.386   0.314
 H9   C4 #4      C5 #5      N3        5   1   1  56     0     167.807     0.032   0.000   0.000   0.324
 H10  C4 #4      C5 #5      H12       5   1   1   5     0     175.114    -0.004   0.284  -1.386   0.314
 H10  C4 #4      C5 #5      H13       5   1   1   5     0     -65.736    -0.945   0.284  -1.386   0.314
 H10  C4 #4      C5 #5      N3        5   1   1  56     0      52.864     0.011   0.000   0.000   0.324
 H12  C5 #5      N3 #23     H14       5   1  56  36     0    -135.622    -0.757  -0.958  -0.629  -0.372
 H13  C5 #5      N3 #23     H14       5   1  56  36     0     106.080    -1.252  -0.958  -0.629  -0.372
 H14  N3 #23     C6 #6      N2       36  56  57  56     0     177.212     0.012   0.000   4.688   0.107
 H14  N3 #23     C6 #6      N4       36  56  57  56     0      -4.018     0.129   0.000   4.688   0.107
 H15  N2 #22     C6 #6      N3       36  56  57  56     0      -0.968     0.108   0.000   4.688   0.107
 H15  N2 #22     C6 #6      N4       36  56  57  56     0    -179.739     0.000   0.000   4.688   0.107
 H16  N2 #22     C6 #6      N3       36  56  57  56     0    -175.685     0.028   0.000   4.688   0.107
 H16  N2 #22     C6 #6      N4       36  56  57  56     0       5.545     0.149   0.000   4.688   0.107
 H17  N4 #24     C6 #6      N2       36  56  57  56     0    -161.531     0.494   0.000   4.688   0.107
 H17  N4 #24     C6 #6      N3       36  56  57  56     0      19.663     0.612   0.000   4.688   0.107
 H18  N4 #24     C6 #6      N2       36  56  57  56     0     -12.221     0.306   0.000   4.688   0.107
 H18  N4 #24     C6 #6      N3       36  56  57  56     0     168.973     0.180   0.000   4.688   0.107
 N1   C2 #2      C1 #1      O1        8   1  41  32     0     -23.820     0.098   0.000   0.600   0.000
 N1   C2 #2      C1 #1      O3        8   1  41  32     0     165.255     0.039   0.000   0.600   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.4669


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -225.336    21.630    50.740   -29.110  -244.499    -2.467

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.226    0.290    0.804   -0.514    0.000  3.961  0.068 
 C5 #5      C1 #1       3.421    0.060    0.413   -0.352   28.399  3.961  0.068 
 C5 #5      C2 #2       3.506   -0.002    0.287   -0.289    3.763  3.938  0.068 
 C6 #6      C1 #1       3.150    0.404    0.981   -0.577  112.836  3.938  0.068 
 C6 #6      C2 #2       4.230   -0.057    0.025   -0.081   15.269  3.914  0.068 
 C6 #6      C3 #3       4.118   -0.062    0.035   -0.097    0.000  3.914  0.068 
 C6 #6      C4 #4       3.686   -0.056    0.145   -0.201    0.000  3.914  0.068 
 H1 #7      C1 #1       2.448    0.584    1.036   -0.451   32.516  3.299  0.033 
 H1 #7      C3 #3       2.891    0.006    0.155   -0.149    0.000  3.276  0.033 
 H1 #7      C4 #4       3.017   -0.020    0.093   -0.113    0.000  3.276  0.033 
 H3 #8      C4 #4       3.549   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H3 #8      H1 #7       2.880   -0.020    0.014   -0.035    0.000  2.792  0.021 
 H4 #9      C1 #1       2.761    0.078    0.286   -0.208   28.896  3.299  0.033 
 H4 #9      C3 #3       3.346   -0.032    0.025   -0.058    0.000  3.276  0.033 
 H4 #9      H3 #8       2.255    0.106    0.275   -0.169    0.000  2.792  0.021 
 H6 #10     C1 #1       2.767    0.348    0.669   -0.321    0.000  3.633  0.027 
 H6 #10     C5 #5       2.682    0.475    0.851   -0.377    0.000  3.599  0.028 
 H6 #10     H3 #8       2.485    0.052    0.189   -0.138    0.000  2.970  0.022 
 H7 #11     C1 #1       3.472   -0.025    0.049   -0.074    0.000  3.633  0.027 
 H7 #11     C5 #5       3.445   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H7 #11     H3 #8       2.401    0.106    0.278   -0.172    0.000  2.970  0.022 
 H9 #12     C2 #2       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H9 #12     H6 #10      2.616    0.005    0.104   -0.099    0.000  2.970  0.022 
 H9 #12     H7 #11      2.256    0.283    0.539   -0.256    0.000  2.970  0.022 
 H10 #13    C1 #1       3.370   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H10 #13    C2 #2       2.782    0.288    0.586   -0.298    0.000  3.599  0.028 
 H10 #13    H1 #7       2.376    0.032    0.152   -0.121    0.000  2.792  0.021 
 H10 #13    H6 #10      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #13    H7 #11      2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H12 #14    C1 #1       3.704   -0.027    0.021   -0.048    0.000  3.633  0.027 
 H12 #14    C2 #2       3.820   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H12 #14    C3 #3       2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H12 #14    C6 #6       2.662    0.472    0.853   -0.380    0.000  3.563  0.029 
 H12 #14    H6 #10      2.399    0.108    0.280   -0.172    0.000  2.970  0.022 
 H12 #14    H9 #12      2.514    0.038    0.166   -0.128    0.000  2.970  0.022 
 H12 #14    H10 #13     3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #15    C3 #3       3.513   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H13 #15    C6 #6       3.036    0.041    0.204   -0.163    0.000  3.563  0.029 
 H13 #15    H9 #12      2.373    0.131    0.316   -0.185    0.000  2.970  0.022 
 H13 #15    H10 #13     2.533    0.030    0.152   -0.121    0.000  2.970  0.022 
 H14 #16    C1 #1       2.301    1.202    1.872   -0.670   57.580  3.299  0.033 
 H14 #16    C2 #2       3.017   -0.020    0.093   -0.113    7.991  3.276  0.033 
 H14 #16    C3 #3       3.138   -0.031    0.057   -0.088    0.000  3.276  0.033 
 H14 #16    C4 #4       2.582    0.251    0.560   -0.309    0.000  3.276  0.033 
 H14 #16    H1 #7       2.670   -0.021    0.016   -0.038   19.777  2.614  0.022 
 H14 #16    H10 #13     2.440    0.010    0.112   -0.102    0.000  2.792  0.021 
 H14 #16    H12 #14     2.934   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H14 #16    H13 #15     2.758   -0.021    0.025   -0.046    0.000  2.792  0.021 
 H15 #17    C5 #5       2.645    0.167    0.432   -0.265   18.163  3.276  0.033 
 H15 #17    H12 #14     2.167    0.203    0.422   -0.218    0.000  2.792  0.021 
 H15 #17    H13 #15     2.839   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H17 #19    C1 #1       2.482    0.489    0.903   -0.414   53.472  3.299  0.033 
 H17 #19    H14 #16     2.055    0.170    0.376   -0.205   31.940  2.614  0.022 
 H18 #20    H16 #18     2.352   -0.005    0.080   -0.086   27.993  2.614  0.022 
 N1 #21     C4 #4       3.083    0.704    1.440   -0.736    0.000  3.984  0.070 
 N1 #21     C5 #5       4.175   -0.065    0.038   -0.103  -25.493  3.984  0.070 
 N1 #21     H6 #10      3.444   -0.022    0.061   -0.084    0.000  3.667  0.028 
 N1 #21     H7 #11      2.745    0.442    0.804   -0.361    0.000  3.667  0.028 
 N1 #21     H9 #12      3.849   -0.026    0.015   -0.040    0.000  3.667  0.028 
 N1 #21     H10 #13     2.671    0.622    1.052   -0.430    0.000  3.667  0.028 
 N2 #22     C1 #1       4.199   -0.054    0.022   -0.076  -68.440  3.846  0.068 
 N2 #22     C4 #4       4.349   -0.046    0.013   -0.058    0.000  3.819  0.068 
 N2 #22     C5 #5       2.945    0.723    1.458   -0.735  -26.332  3.819  0.068 
 N2 #22     H12 #14     2.671    0.274    0.592   -0.319    0.000  3.409  0.033 
 N2 #22     H13 #15     3.304   -0.032    0.049   -0.080    0.000  3.409  0.033 
 N2 #22     H14 #16     3.199   -0.035    0.029   -0.064  -33.343  3.146  0.036 
 N2 #22     H17 #19     3.180   -0.036    0.031   -0.067  -33.538  3.146  0.036 
 N2 #22     H18 #20     2.557    0.161    0.438   -0.277  -41.560  3.146  0.036 
 N3 #23     C1 #1       2.793    1.575    2.645   -1.070  -89.340  3.846  0.068 
 N3 #23     C2 #2       3.471   -0.029    0.226   -0.255  -13.060  3.819  0.068 
 N3 #23     C3 #3       3.190    0.169    0.609   -0.439    0.000  3.819  0.068 
 N3 #23     H6 #10      3.322   -0.032    0.046   -0.078    0.000  3.409  0.033 
 N3 #23     H9 #12      3.380   -0.033    0.037   -0.069    0.000  3.409  0.033 
 N3 #23     H10 #13     2.688    0.248    0.554   -0.306    0.000  3.409  0.033 
 N3 #23     H15 #17     2.564    0.152    0.424   -0.272  -36.191  3.146  0.036 
 N3 #23     H16 #18     3.244   -0.035    0.024   -0.059  -28.726  3.146  0.036 
 N3 #23     H17 #19     2.435    0.363    0.742   -0.379  -38.082  3.146  0.036 
 N3 #23     H18 #20     3.224   -0.035    0.026   -0.061  -28.900  3.146  0.036 
 N3 #23     N1 #21      4.072   -0.064    0.036   -0.100   67.336  3.872  0.069 
 N4 #24     C1 #1       3.120    0.312    0.839   -0.526  -91.742  3.846  0.068 
 N4 #24     C5 #5       3.668   -0.064    0.114   -0.178  -21.213  3.819  0.068 
 N4 #24     H14 #16     2.365    0.546    1.003   -0.457  -44.870  3.146  0.036 
 N4 #24     H15 #17     3.215   -0.035    0.027   -0.062  -33.180  3.146  0.036 
 N4 #24     H16 #18     2.509    0.226    0.539   -0.313  -42.336  3.146  0.036 
 O1 #25     C3 #3       3.321    0.030    0.360   -0.329    0.000  3.795  0.069 
 O1 #25     C4 #4       3.487   -0.040    0.199   -0.240    0.000  3.795  0.069 
 O1 #25     C5 #5       3.515   -0.047    0.181   -0.227  -27.461  3.795  0.069 
 O1 #25     C6 #6       2.912    0.712    1.450   -0.739 -121.065  3.767  0.070 
 O1 #25     H1 #7       2.134    0.023    0.126   -0.103  -49.257  2.494  0.019 
 O1 #25     H3 #8       3.205   -0.031    0.064   -0.095    0.000  3.368  0.034 
 O1 #25     H10 #13     3.295   -0.034    0.045   -0.079    0.000  3.368  0.034 
 O1 #25     H14 #16     1.677    0.999    1.481   -0.482  -77.861  2.494  0.019 
 O1 #25     H17 #19     1.761    0.600    0.954   -0.354  -74.258  2.494  0.019 
 O1 #25     N1 #21      2.684    2.591    4.030   -1.439   81.178  3.850  0.070 
 O1 #25     N2 #22      4.185   -0.048    0.012   -0.060   68.210  3.650  0.074 
 O1 #25     N3 #23      2.515    3.096    4.734   -1.638   98.371  3.650  0.074 
 O1 #25     N4 #24      2.631    1.881    3.109   -1.228  107.745  3.650  0.074 
 O3 #26     C3 #3       3.084    0.309    0.840   -0.531    0.000  3.795  0.069 
 O3 #26     C4 #4       3.898   -0.067    0.049   -0.116    0.000  3.795  0.069 
 O3 #26     C5 #5       3.791   -0.069    0.070   -0.139  -25.493  3.795  0.069 
 O3 #26     C6 #6       3.093    0.254    0.756   -0.502 -114.113  3.767  0.070 
 O3 #26     H3 #8       2.628    0.307    0.652   -0.345    0.000  3.368  0.034 
 O3 #26     H6 #10      2.826    0.077    0.292   -0.216    0.000  3.368  0.034 
 O3 #26     N1 #21      3.642   -0.060    0.141   -0.201   60.101  3.850  0.070 
 O3 #26     N2 #22      3.847   -0.067    0.038   -0.105   74.130  3.650  0.074 
 O3 #26     N3 #23      3.188    0.037    0.395   -0.358   77.931  3.650  0.074 
 O3 #26     N4 #24      3.027    0.217    0.717   -0.499   93.876  3.650  0.074 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  BARIUM OXALATE MONOHYDRATE                                  981051405          

 
 
 New Structure Name/Conformational Index: BAOXLM01
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2CM   O2 #2       O2CM   C1 #3       CO2M   C1F #4      CO2M
 O1F #5      O2CM   O2F #6      O2CM
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    C1 #3        41    C1F #4       41
 O1F #5       32    O2F #6       32
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.500    O2 #2     -0.500    C1 #3      0.000    C1F #4     0.000
 O1F #5    -0.500    O2F #6    -0.500
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.900    O2 #2     -0.900    C1 #3      0.800    C1F #4     0.800
 O1F #5    -0.900    O2F #6    -0.900
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    278.92571
 
 Bond Stretching          5.22012
 Angle Bending           10.65904
 Out-of-Plane Bending     0.00000
 Stretch-Bend             3.20158
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        4.47312
     vdW Attraction      -2.29138
     Net vdW              2.18173
 Electrostatic          257.66323
 
     RMS gradient =  1.15E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #3         32   41     0      1.283    1.261    0.022     0.326     9.756
 O2 #2      C1 #3         32   41     0      1.283    1.261    0.022     0.326     9.756
 C1 #3      C1F #4        41   41     0      1.559    1.443    0.116     3.917     5.029
 C1F #4     O1F #5        41   32     0      1.283    1.261    0.022     0.326     9.756
 C1F #4     O2F #6        41   32     0      1.283    1.261    0.022     0.326     9.756

      TOTAL BOND STRAIN ENERGY =     5.2201


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #3      O2    32   41   32    0     126.278    130.600     -4.322      0.498      1.181
 O1   C1 #3      C1F   32   41   41    0     116.861    107.694      9.167      2.416      1.401
 O2   C1 #3      C1F   32   41   41    0     116.861    107.694      9.167      2.416      1.401
 C1   C1F #4     O1F   41   41   32    0     116.861    107.694      9.167      2.416      1.401
 C1   C1F #4     O2F   41   41   32    0     116.861    107.694      9.167      2.416      1.401
 O1F  C1F #4     O2F   32   41   32    0     126.278    130.600     -4.322      0.498      1.181

     TOTAL ANGLE STRAIN ENERGY =    10.6590


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #3      O2    32   41   32    0     126.278     -4.322      0.022     -0.156      0.652
 O2   C1 #3      O1    32   41   32    0     126.278     -4.322      0.022     -0.156      0.652
 O1   C1 #3      C1F   32   41   41    0     116.861      9.167      0.022      0.152      0.300
 C1F  C1 #3      O1    41   41   32    0     116.861      9.167      0.116      0.804      0.300
 O2   C1 #3      C1F   32   41   41    0     116.861      9.167      0.022      0.152      0.300
 C1F  C1 #3      O2    41   41   32    0     116.861      9.167      0.116      0.804      0.300
 C1   C1F #4     O1F   41   41   32    0     116.861      9.167      0.116      0.804      0.300
 O1F  C1F #4     C1    32   41   41    0     116.861      9.167      0.022      0.152      0.300
 C1   C1F #4     O2F   41   41   32    0     116.861      9.167      0.116      0.804      0.300
 O2F  C1F #4     C1    32   41   41    0     116.861      9.167      0.022      0.152      0.300
 O1F  C1F #4     O2F   32   41   32    0     126.278     -4.322      0.022     -0.156      0.652
 O2F  C1F #4     O1F   32   41   32    0     126.278     -4.322      0.022     -0.156      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =     3.2016


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   O2   C1F #4        32 41 32 41         0.000       0.000      0.180
 O1   C1   C1F  O2 #2         32 41 41 32         0.000       0.000      0.180
 O2   C1   C1F  O1 #1         32 41 41 32         0.000       0.000      0.180
 C1   C1F  O1F  O2F #6        41 41 32 32         0.000       0.000      0.180
 C1   C1F  O2F  O1F #5        41 41 32 32         0.000       0.000      0.180
 O1F  C1F  O2F  C1 #3         32 41 32 41         0.000       0.000      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #3      C1F #4     O1F      32  41  41  32     0       0.000     0.000   0.000   1.800   0.000
 O1   C1 #3      C1F #4     O2F      32  41  41  32     0     180.000     0.000   0.000   1.800   0.000
 O2   C1 #3      C1F #4     O1F      32  41  41  32     0    -180.000     0.000   0.000   1.800   0.000
 O2   C1 #3      C1F #4     O2F      32  41  41  32     0       0.000     0.000   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   259.845     2.182     4.473    -2.291   257.663     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1F #5     O1 #1       2.719    1.166    2.140   -0.974   72.860  3.620  0.076 
 O1F #5     O2 #2       3.554   -0.076    0.096   -0.172   55.972  3.620  0.076 
 O2F #6     O1 #1       3.554   -0.076    0.096   -0.172   55.972  3.620  0.076 
 O2F #6     O2 #2       2.719    1.166    2.140   -0.974   72.860  3.620  0.076 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  (S)-ALPHA-(P-BROMOBENZENESULFONAMIDO)-BETA-PROPIOTHIOLACTON 981051405          

 
 
 New Structure Name/Conformational Index: BBSPRT10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     S1 #2       S      S2 #3       SO2N   O1 #4       O=C 
 O2 #5       O2S    O3 #6       O2S    N1 #7       NSO2   C1 #8       C=OS
 C2 #9       CR4R   C3 #10      CR4R   C4 #11      CB     C5 #12      CB  
 C6 #13      CB     C7 #14      CB     C8 #15      CB     C9 #16      CB  
 H1 #17      HNSO   H2 #18      HC     H31 #19     HC     H32 #20     HC  
 H5 #21      HC     H6 #22      HC     H8 #23      HC     H9 #24      HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    S1 #2        15    S2 #3        18    O1 #4         7
 O2 #5        32    O3 #6        32    N1 #7        43    C1 #8         3
 C2 #9        20    C3 #10       20    C4 #11       37    C5 #12       37
 C6 #13       37    C7 #14       37    C8 #15       37    C9 #16       37
 H1 #17       28    H2 #18        5    H31 #19       5    H32 #20       5
 H5 #21        5    H6 #22        5    H8 #23        5    H9 #24        5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    S1 #2      0.000    S2 #3      0.000    O1 #4      0.000
 O2 #5      0.000    O3 #6      0.000    N1 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    C7 #14     0.000    C8 #15     0.000    C9 #16     0.000
 H1 #17     0.000    H2 #18     0.000    H31 #19    0.000    H32 #20    0.000
 H5 #21     0.000    H6 #22     0.000    H8 #23     0.000    H9 #24     0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.111    S1 #2     -0.358    S2 #3      1.447    O1 #4     -0.570
 O2 #5     -0.650    O3 #6     -0.650    N1 #7     -0.865    C1 #8      0.658
 C2 #9      0.360    C3 #10     0.217    C4 #11    -0.009    C5 #12    -0.150
 C6 #13    -0.150    C7 #14     0.111    C8 #15    -0.150    C9 #16    -0.150
 H1 #17     0.420    H2 #18     0.000    H31 #19    0.000    H32 #20    0.000
 H5 #21     0.150    H6 #22     0.150    H8 #23     0.150    H9 #24     0.150
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -13.55386
 
 Bond Stretching          2.36707
 Angle Bending            5.89776
 Out-of-Plane Bending     0.02771
 Stretch-Bend             0.02138
 Bond Torsion
     Rotatable Bonds     -8.47150
     Ring Bonds           1.85243
     Total Torsion       -6.61907
 Nonbonded
     vdW Repulsion       39.90446
     vdW Attraction     -24.47987
     Net vdW             15.42460
 Electrostatic          -30.67330
 
     RMS gradient =  3.34E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C7 #14        13   37     0      1.891    1.891    0.000     0.000     3.031
 S1 #2      C1 #8         15    3     0      1.722    1.748   -0.026     0.181     3.536
 S1 #2      C3 #10        15   20     0      1.815    1.822   -0.007     0.010     2.757
 S2 #3      O2 #5         18   32     0      1.445    1.450   -0.005     0.017    10.748
 S2 #3      O3 #6         18   32     0      1.445    1.450   -0.005     0.021    10.748
 S2 #3      N1 #7         18   43     0      1.680    1.710   -0.030     0.220     3.301
 S2 #3      C4 #11        18   37     0      1.773    1.770    0.003     0.002     3.281
 O1 #4      C1 #8          7    3     0      1.211    1.222   -0.011     0.118    12.950
 N1 #7      C2 #9         43   20     0      1.506    1.487    0.019     0.095     3.737
 N1 #7      H1 #17        43   28     0      1.022    1.028   -0.006     0.019     6.265
 C1 #8      C2 #9          3   20     0      1.565    1.530    0.035     0.272     3.298
 C2 #9      C3 #10        20   20     0      1.552    1.526    0.026     0.164     3.663
 C2 #9      H2 #18        20    5     0      1.100    1.093    0.007     0.017     4.852
 C3 #10     H31 #19       20    5     0      1.096    1.093    0.003     0.003     4.852
 C3 #10     H32 #20       20    5     0      1.094    1.093    0.001     0.001     4.852
 C4 #11     C5 #12        37   37     0      1.399    1.374    0.025     0.231     5.573
 C4 #11     C9 #16        37   37     0      1.399    1.374    0.025     0.238     5.573
 C5 #12     C6 #13        37   37     0      1.396    1.374    0.022     0.189     5.573
 C5 #12     H5 #21        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #13     C7 #14        37   37     0      1.396    1.374    0.022     0.179     5.573
 C6 #13     H6 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #14     C8 #15        37   37     0      1.396    1.374    0.022     0.183     5.573
 C8 #15     C9 #16        37   37     0      1.396    1.374    0.022     0.187     5.573
 C8 #15     H8 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #16     H9 #24        37    5     0      1.088    1.084    0.004     0.006     5.306

      TOTAL BOND STRAIN ENERGY =     2.3671


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #2      C3     3   15   20    4      76.977     79.842     -2.865      0.306      1.666
 O2   S2 #3      O3    32   18   32    0     122.335    120.924      1.411      0.068      1.569
 O2   S2 #3      N1    32   18   43    0     107.077    108.548     -1.471      0.075      1.569
 O2   S2 #3      C4    32   18   37    0     108.416    105.280      3.136      0.316      1.497
 O3   S2 #3      N1    32   18   43    0     106.199    108.548     -2.349      0.193      1.569
 O3   S2 #3      C4    32   18   37    0     108.213    105.280      2.933      0.277      1.497
 N1   S2 #3      C4    43   18   37    0     102.914     99.200      3.714      0.417      1.416
 S2   N1 #7      C2    18   43   20    0     125.004    123.768      1.236      0.032      0.961
 S2   N1 #7      H1    18   43   28    0     111.256    116.881     -5.625      0.453      0.628
 C2   N1 #7      H1    20   43   28    0     117.656    115.000      2.656      0.095      0.626
 S1   C1 #8      O1    15    3    7    0     127.990    123.313      4.677      0.511      1.101
 S1   C1 #8      C2    15    3   20    4      94.708     91.041      3.667      0.386      1.345
 O1   C1 #8      C2     7    3   20    0     137.278    129.492      7.786      0.896      0.713
 N1   C2 #9      C1    43   20    3    0     117.805    116.707      1.098      0.025      0.960
 N1   C2 #9      C3    43   20   20    0     116.117    116.540     -0.423      0.004      0.964
 N1   C2 #9      H2    43   20    5    0     109.238    111.686     -2.448      0.088      0.655
 C1   C2 #9      C3     3   20   20    4      89.928     88.961      0.967      0.031      1.524
 C1   C2 #9      H2     3   20    5    0     111.004    112.989     -1.985      0.055      0.624
 C3   C2 #9      H2    20   20    5    0     111.627    113.940     -2.313      0.067      0.564
 S1   C3 #10     C2    15   20   20    4      91.584     90.483      1.101      0.035      1.324
 S1   C3 #10     H31   15   20    5    0     113.400    114.339     -0.939      0.011      0.562
 S1   C3 #10     H32   15   20    5    0     114.919    114.339      0.580      0.004      0.562
 C2   C3 #10     H31   20   20    5    0     114.380    113.940      0.440      0.002      0.564
 C2   C3 #10     H32   20   20    5    0     114.125    113.940      0.185      0.000      0.564
 H31  C3 #10     H32    5   20    5    0     107.964    109.107     -1.143      0.013      0.439
 S2   C4 #11     C5    18   37   37    0     119.362    113.991      5.371      0.626      1.029
 S2   C4 #11     C9    18   37   37    0     119.848    113.991      5.857      0.742      1.029
 C5   C4 #11     C9    37   37   37    0     120.762    119.977      0.785      0.009      0.669
 C4   C5 #12     C6    37   37   37    0     119.475    119.977     -0.502      0.004      0.669
 C4   C5 #12     H5    37   37    5    0     120.951    120.571      0.380      0.002      0.563
 C6   C5 #12     H5    37   37    5    0     119.573    120.571     -0.998      0.012      0.563
 C5   C6 #13     C7    37   37   37    0     119.797    119.977     -0.180      0.000      0.669
 C5   C6 #13     H6    37   37    5    0     119.593    120.571     -0.978      0.012      0.563
 C7   C6 #13     H6    37   37    5    0     120.610    120.571      0.039      0.000      0.563
 BR1  C7 #14     C6    13   37   37    0     119.681    118.117      1.564      0.049      0.917
 BR1  C7 #14     C8    13   37   37    0     119.633    118.117      1.516      0.046      0.917
 C6   C7 #14     C8    37   37   37    0     120.686    119.977      0.709      0.007      0.669
 C7   C8 #15     C9    37   37   37    0     119.776    119.977     -0.201      0.001      0.669
 C7   C8 #15     H8    37   37    5    0     120.557    120.571     -0.014      0.000      0.563
 C9   C8 #15     H8    37   37    5    0     119.667    120.571     -0.904      0.010      0.563
 C4   C9 #16     C8    37   37   37    0     119.487    119.977     -0.489      0.004      0.669
 C4   C9 #16     H9    37   37    5    0     120.986    120.571      0.415      0.002      0.563
 C8   C9 #16     H9    37   37    5    0     119.525    120.571     -1.046      0.014      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.8978


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #2      C3     3   15   20    4      76.977     -2.865     -0.026      0.056      0.300
 C3   S1 #2      C1    20   15    3    4      76.977     -2.865     -0.007      0.015      0.300
 O2   S2 #3      O3    32   18   32    0     122.335      1.411     -0.005     -0.007      0.404
 O3   S2 #3      O2    32   18   32    0     122.335      1.411     -0.005     -0.007      0.404
 O2   S2 #3      N1    32   18   43    0     107.077     -1.471     -0.005      0.007      0.384
 N1   S2 #3      O2    43   18   32    0     107.077     -1.471     -0.030      0.031      0.281
 O2   S2 #3      C4    32   18   37    0     108.416      3.136     -0.005     -0.011      0.300
 C4   S2 #3      O2    37   18   32    0     108.416      3.136      0.003      0.007      0.300
 O3   S2 #3      N1    32   18   43    0     106.199     -2.349     -0.005      0.012      0.384
 N1   S2 #3      O3    43   18   32    0     106.199     -2.349     -0.030      0.049      0.281
 O3   S2 #3      C4    32   18   37    0     108.213      2.933     -0.005     -0.011      0.300
 C4   S2 #3      O3    37   18   32    0     108.213      2.933      0.003      0.007      0.300
 N1   S2 #3      C4    43   18   37    0     102.914      3.714     -0.030     -0.083      0.300
 C4   S2 #3      N1    37   18   43    0     102.914      3.714      0.003      0.009      0.300
 S2   N1 #7      C2    18   43   20    0     125.004      1.236     -0.030     -0.046      0.500
 C2   N1 #7      S2    20   43   18    0     125.004      1.236      0.019      0.018      0.300
 S2   N1 #7      H1    18   43   28    0     111.256     -5.625     -0.030      0.146      0.350
 H1   N1 #7      S2    28   43   18    0     111.256     -5.625     -0.006      0.005      0.050
 C2   N1 #7      H1    20   43   28    0     117.656      2.656      0.019      0.038      0.300
 H1   N1 #7      C2    28   43   20    0     117.656      2.656     -0.006     -0.004      0.100
 S1   C1 #8      O1    15    3    7    0     127.990      4.677     -0.026     -0.153      0.500
 O1   C1 #8      S1     7    3   15    0     127.990      4.677     -0.011     -0.039      0.300
 S1   C1 #8      C2    15    3   20    4      94.708      3.667     -0.026     -0.120      0.500
 C2   C1 #8      S1    20    3   15    4      94.708      3.667      0.035      0.097      0.300
 O1   C1 #8      C2     7    3   20    0     137.278      7.786     -0.011     -0.188      0.865
 C2   C1 #8      O1    20    3    7    0     137.278      7.786      0.035     -0.124     -0.181
 N1   C2 #9      C1    43   20    3    0     117.805      1.098      0.019      0.016      0.300
 C1   C2 #9      N1     3   20   43    0     117.805      1.098      0.035      0.029      0.300
 N1   C2 #9      C3    43   20   20    0     116.117     -0.423      0.019     -0.006      0.300
 C3   C2 #9      N1    20   20   43    0     116.117     -0.423      0.026     -0.008      0.300
 N1   C2 #9      H2    43   20    5    0     109.238     -2.448      0.019     -0.035      0.300
 H2   C2 #9      N1     5   20   43    0     109.238     -2.448      0.007     -0.004      0.100
 C1   C2 #9      C3     3   20   20    4      89.928      0.967      0.035      0.052      0.607
 C3   C2 #9      C1    20   20    3    4      89.928      0.967      0.026      0.027      0.437
 C1   C2 #9      H2     3   20    5    0     111.004     -1.985      0.035      0.009     -0.049
 H2   C2 #9      C1     5   20    3    0     111.004     -1.985      0.007     -0.006      0.171
 C3   C2 #9      H2    20   20    5    0     111.627     -2.313      0.026     -0.012      0.079
 H2   C2 #9      C3     5   20   20    0     111.627     -2.313      0.007     -0.004      0.101
 S1   C3 #10     C2    15   20   20    4      91.584      1.101     -0.007     -0.010      0.500
 C2   C3 #10     S1    20   20   15    4      91.584      1.101      0.026      0.021      0.300
 S1   C3 #10     H31   15   20    5    0     113.400     -0.939     -0.007      0.006      0.350
 H31  C3 #10     S1     5   20   15    0     113.400     -0.939      0.003      0.000      0.050
 S1   C3 #10     H32   15   20    5    0     114.919      0.580     -0.007     -0.004      0.350
 H32  C3 #10     S1     5   20   15    0     114.919      0.580      0.001      0.000      0.050
 C2   C3 #10     H31   20   20    5    0     114.380      0.440      0.026      0.002      0.079
 H31  C3 #10     C2     5   20   20    0     114.380      0.440      0.003      0.000      0.101
 C2   C3 #10     H32   20   20    5    0     114.125      0.185      0.026      0.001      0.079
 H32  C3 #10     C2     5   20   20    0     114.125      0.185      0.001      0.000      0.101
 H31  C3 #10     H32    5   20    5    0     107.964     -1.143      0.003     -0.002      0.182
 H32  C3 #10     H31    5   20    5    0     107.964     -1.143      0.001     -0.001      0.182
 S2   C4 #11     C5    18   37   37    0     119.362      5.371      0.003      0.021      0.500
 C5   C4 #11     S2    37   37   18    0     119.362      5.371      0.025      0.100      0.300
 S2   C4 #11     C9    18   37   37    0     119.848      5.857      0.003      0.023      0.500
 C9   C4 #11     S2    37   37   18    0     119.848      5.857      0.025      0.110      0.300
 C5   C4 #11     C9    37   37   37    0     120.762      0.785      0.025     -0.020     -0.411
 C9   C4 #11     C5    37   37   37    0     120.762      0.785      0.025     -0.020     -0.411
 C4   C5 #12     C6    37   37   37    0     119.475     -0.502      0.025      0.013     -0.411
 C6   C5 #12     C4    37   37   37    0     119.475     -0.502      0.022      0.011     -0.411
 C4   C5 #12     H5    37   37    5    0     120.951      0.380      0.025      0.006      0.250
 H5   C5 #12     C4     5   37   37    0     120.951      0.380      0.004      0.001      0.279
 C6   C5 #12     H5    37   37    5    0     119.573     -0.998      0.022     -0.014      0.250
 H5   C5 #12     C6     5   37   37    0     119.573     -0.998      0.004     -0.003      0.279
 C5   C6 #13     C7    37   37   37    0     119.797     -0.180      0.022      0.004     -0.411
 C7   C6 #13     C5    37   37   37    0     119.797     -0.180      0.022      0.004     -0.411
 C5   C6 #13     H6    37   37    5    0     119.593     -0.978      0.022     -0.014      0.250
 H6   C6 #13     C5     5   37   37    0     119.593     -0.978      0.003     -0.002      0.279
 C7   C6 #13     H6    37   37    5    0     120.610      0.039      0.022      0.001      0.250
 H6   C6 #13     C7     5   37   37    0     120.610      0.039      0.003      0.000      0.279
 BR1  C7 #14     C6    13   37   37    0     119.681      1.564      0.000     -0.001      0.500
 C6   C7 #14     BR1   37   37   13    0     119.681      1.564      0.022      0.025      0.300
 BR1  C7 #14     C8    13   37   37    0     119.633      1.516      0.000     -0.001      0.500
 C8   C7 #14     BR1   37   37   13    0     119.633      1.516      0.022      0.025      0.300
 C6   C7 #14     C8    37   37   37    0     120.686      0.709      0.022     -0.016     -0.411
 C8   C7 #14     C6    37   37   37    0     120.686      0.709      0.022     -0.016     -0.411
 C7   C8 #15     C9    37   37   37    0     119.776     -0.201      0.022      0.005     -0.411
 C9   C8 #15     C7    37   37   37    0     119.776     -0.201      0.022      0.005     -0.411
 C7   C8 #15     H8    37   37    5    0     120.557     -0.014      0.022      0.000      0.250
 H8   C8 #15     C7     5   37   37    0     120.557     -0.014      0.003      0.000      0.279
 C9   C8 #15     H8    37   37    5    0     119.667     -0.904      0.022     -0.013      0.250
 H8   C8 #15     C9     5   37   37    0     119.667     -0.904      0.003     -0.002      0.279
 C4   C9 #16     C8    37   37   37    0     119.487     -0.489      0.025      0.013     -0.411
 C8   C9 #16     C4    37   37   37    0     119.487     -0.489      0.022      0.011     -0.411
 C4   C9 #16     H9    37   37    5    0     120.986      0.415      0.025      0.007      0.250
 H9   C9 #16     C4     5   37   37    0     120.986      0.415      0.004      0.001      0.279
 C8   C9 #16     H9    37   37    5    0     119.525     -1.046      0.022     -0.014      0.250
 H9   C9 #16     C8     5   37   37    0     119.525     -1.046      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0214


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   N1   C2   H1 #17        18 43 20 28        26.224       0.000      0.000
 S2   N1   H1   C2 #9         18 43 28 20       -22.854       0.000      0.000
 C2   N1   H1   S2 #3         20 43 28 18        24.120       0.000      0.000
 S1   C1   O1   C2 #9         15  3  7 20        -1.576       0.007      0.130
 S1   C1   C2   O1 #4         15  3 20  7         1.246       0.004      0.130
 O1   C1   C2   S1 #2          7  3 20 15        -1.831       0.010      0.130
 S2   C4   C5   C9 #16        18 37 37 37        -1.638       0.002      0.035
 S2   C4   C9   C5 #12        18 37 37 37         1.646       0.002      0.035
 C5   C4   C9   S2 #3         37 37 37 18        -1.661       0.002      0.035
 C4   C5   C6   H5 #21        37 37 37  5        -0.212       0.000      0.015
 C4   C5   H5   C6 #13        37 37  5 37         0.215       0.000      0.015
 C6   C5   H5   C4 #11        37 37  5 37        -0.212       0.000      0.015
 C5   C6   C7   H6 #22        37 37 37  5        -0.100       0.000      0.015
 C5   C6   H6   C7 #14        37 37  5 37         0.099       0.000      0.015
 C7   C6   H6   C5 #12        37 37  5 37        -0.100       0.000      0.015
 BR1  C7   C6   C8 #15        13 37 37 37         0.310       0.000      0.035
 BR1  C7   C8   C6 #13        13 37 37 37        -0.310       0.000      0.035
 C6   C7   C8   BR1 #1        37 37 37 13         0.313       0.000      0.035
 C7   C8   C9   H8 #23        37 37 37  5         0.232       0.000      0.015
 C7   C8   H8   C9 #16        37 37  5 37        -0.234       0.000      0.015
 C9   C8   H8   C7 #14        37 37  5 37         0.232       0.000      0.015
 C4   C9   C8   H9 #24        37 37 37  5        -0.248       0.000      0.015
 C4   C9   H9   C8 #15        37 37  5 37         0.252       0.000      0.015
 C8   C9   H9   C4 #11        37 37  5 37        -0.248       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0277


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C7 #14     C6 #13     C5       13  37  37  37     0    -179.952     0.000   0.000   7.000   0.000
 BR1  C7 #14     C6 #13     H6       13  37  37   5     0       0.164     0.000   0.000   7.000   0.000
 BR1  C7 #14     C8 #15     C9       13  37  37  37     0    -179.985     0.000   0.000   7.000   0.000
 BR1  C7 #14     C8 #15     H8       13  37  37   5     0       0.285     0.000   0.000   7.000   0.000
 S1   C1 #8      C2 #9      N1       15   3  20  43     0    -141.041    -0.218   0.000   0.000  -0.300
 S1   C1 #8      C2 #9      C3       15   3  20  20     4     -21.239    -0.216   0.000   0.000  -0.300
 S1   C1 #8      C2 #9      H2       15   3  20   5     0      91.983    -0.166   0.000   0.000  -0.300
 S1   C3 #10     C2 #9      N1       15  20  20  43     0     141.298     0.144   0.000   0.000   0.200
 S1   C3 #10     C2 #9      C1       15  20  20   3     4      20.041     0.000   0.000   0.000   0.000
 S1   C3 #10     C2 #9      H2       15  20  20   5     0     -92.608     0.114   0.000   0.000   0.200
 S2   N1 #7      C2 #9      C1       18  43  20   3     0    -100.844     0.228   0.000   0.000   0.297
 S2   N1 #7      C2 #9      C3       18  43  20  20     0     154.267     0.116   0.000   0.000   0.297
 S2   N1 #7      C2 #9      H2       18  43  20   5     0      26.979     0.172   0.000   0.000   0.297
 S2   C4 #11     C5 #12     C6       18  37  37  37     0     179.571     0.000   0.000   7.000   0.000
 S2   C4 #11     C5 #12     H5       18  37  37   5     0      -0.676     0.001   0.000   7.000   0.000
 S2   C4 #11     C9 #16     C8       18  37  37  37     0    -179.500     0.001   0.000   7.000   0.000
 S2   C4 #11     C9 #16     H9       18  37  37   5     0       0.211     0.000   0.000   7.000   0.000
 O1   C1 #8      S1 #2      C3        7   3  15  20     0    -159.884     0.168   0.000   1.423   0.000
 O1   C1 #8      C2 #9      N1        7   3  20  43     0      37.122     0.273   0.000   0.400   0.400
 O1   C1 #8      C2 #9      C3        7   3  20  20     0     156.923     0.000   0.000   0.000   0.000
 O1   C1 #8      C2 #9      H2        7   3  20   5     0     -89.854    -0.065   0.000   0.000  -0.131
 O2   S2 #3      N1 #7      C2       32  18  43  20     0     -61.157     0.000   0.000   0.000   0.350
 O2   S2 #3      N1 #7      H1       32  18  43  28     0     147.147     0.143   0.528   0.342   0.000
 O2   S2 #3      C4 #11     C5       32  18  37  37     0    -166.011    -0.137  -0.173  -0.965  -0.610
 O2   S2 #3      C4 #11     C9       32  18  37  37     0      12.101    -0.764  -0.173  -0.965  -0.610
 O3   S2 #3      N1 #7      C2       32  18  43  20     0     166.629     0.041   0.000   0.000   0.350
 O3   S2 #3      N1 #7      H1       32  18  43  28     0      14.932     0.542   0.528   0.342   0.000
 O3   S2 #3      C4 #11     C5       32  18  37  37     0     -31.340    -0.705  -0.173  -0.965  -0.610
 O3   S2 #3      C4 #11     C9       32  18  37  37     0     146.772    -0.660  -0.173  -0.965  -0.610
 N1   S2 #3      C4 #11     C5       43  18  37  37     0      80.793    -1.664   0.228  -1.741  -0.371
 N1   S2 #3      C4 #11     C9       43  18  37  37     0    -101.096    -1.872   0.228  -1.741  -0.371
 N1   C2 #9      C3 #10     H31      43  20  20   5     0      24.636     0.128   0.000   0.000   0.200
 N1   C2 #9      C3 #10     H32      43  20  20   5     0    -100.393     0.152   0.000   0.000   0.200
 C1   S1 #2      C3 #10     C2        3  15  20  20     4     -18.643     0.262   0.000   0.000   0.336
 C1   S1 #2      C3 #10     H31       3  15  20   5     0      98.868     0.243   0.000   0.000   0.336
 C1   S1 #2      C3 #10     H32       3  15  20   5     0    -136.270     0.279   0.000   0.000   0.336
 C1   C2 #9      N1 #7      H1        3  20  43  28     0      49.230     0.023   0.000   0.000   0.297
 C1   C2 #9      C3 #10     H31       3  20  20   5     0     -96.621     0.056   0.000   0.000   0.083
 C1   C2 #9      C3 #10     H32       3  20  20   5     0     138.350     0.065   0.000   0.000   0.083
 C2   N1 #7      S2 #3      C4       20  43  18  37     0      53.017     0.012   0.000   0.000   0.350
 C2   C1 #8      S1 #2      C3       20   3  15  20     4      18.534     0.144   0.000   1.423   0.000
 C3   C2 #9      N1 #7      H1       20  20  43  28     0     -55.659     0.004   0.000   0.000   0.297
 C4   S2 #3      N1 #7      H1       37  18  43  28     0     -98.679    -3.951  -2.014  -1.646  -2.068
 C4   C5 #12     C6 #13     C7       37  37  37  37     0      -0.607     0.001   0.000   7.000   0.000
 C4   C5 #12     C6 #13     H6       37  37  37   5     0     179.279     0.001   0.000   7.000   0.000
 C4   C9 #16     C8 #15     C7       37  37  37  37     0       0.482     0.000   0.000   7.000   0.000
 C4   C9 #16     C8 #15     H8       37  37  37   5     0    -179.785     0.000   0.000   7.000   0.000
 C5   C4 #11     C9 #16     C8       37  37  37  37     0      -1.415     0.004   0.000   7.000   0.000
 C5   C4 #11     C9 #16     H9       37  37  37   5     0     178.295     0.006   0.000   7.000   0.000
 C5   C6 #13     C7 #14     C8       37  37  37  37     0      -0.313     0.000   0.000   7.000   0.000
 C6   C5 #12     C4 #11     C9       37  37  37  37     0       1.477     0.005   0.000   7.000   0.000
 C6   C7 #14     C8 #15     C9       37  37  37  37     0       0.375     0.000   0.000   7.000   0.000
 C6   C7 #14     C8 #15     H8       37  37  37   5     0    -179.355     0.001   0.000   7.000   0.000
 C7   C6 #13     C5 #12     H5       37  37  37   5     0     179.637     0.000   0.000   7.000   0.000
 C7   C8 #15     C9 #16     H9       37  37  37   5     0    -179.233     0.001   0.000   7.000   0.000
 C8   C7 #14     C6 #13     H6       37  37  37   5     0     179.803     0.000   0.000   7.000   0.000
 C9   C4 #11     C5 #12     H5       37  37  37   5     0    -178.769     0.003   0.000   7.000   0.000
 H1   N1 #7      C2 #9      H2       28  43  20   5     0     177.053     0.002   0.000   0.000   0.297
 H2   C2 #9      C3 #10     H31       5  20  20   5     0     150.730     0.204   0.000   0.000   0.424
 H2   C2 #9      C3 #10     H32       5  20  20   5     0      25.701     0.259   0.000   0.000   0.424
 H5   C5 #12     C6 #13     H6        5  37  37   5     0      -0.478     0.000   0.000   7.000   0.000
 H8   C8 #15     C9 #16     H9        5  37  37   5     0       0.500     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -6.6191


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.720    15.425    39.904   -24.480   -30.673    -8.472

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #3      S1 #2       5.196   -0.112    0.016   -0.128  -32.794  4.203  0.258 
 O1 #4      S2 #3       4.175   -0.100    0.036   -0.137  -64.822  3.784  0.130 
 N1 #7      S1 #2       3.752   -0.037    0.474   -0.511   20.284  4.162  0.130 
 N1 #7      O1 #4       3.267    0.021    0.345   -0.324   37.022  3.717  0.070 
 C1 #8      S2 #3       3.843   -0.127    0.217   -0.345   60.911  3.990  0.135 
 C2 #9      O2 #5       3.256    0.079    0.453   -0.374  -17.629  3.795  0.069 
 C2 #9      O3 #6       3.933   -0.066    0.044   -0.109  -14.633  3.795  0.069 
 C3 #10     S2 #3       4.151   -0.125    0.075   -0.200   18.614  3.968  0.135 
 C3 #10     O1 #4       3.383   -0.021    0.238   -0.259   -8.974  3.747  0.067 
 C4 #11     BR1 #1      4.668   -0.129    0.050   -0.179    0.070  4.265  0.162 
 C4 #11     O1 #4       3.508   -0.010    0.239   -0.249    0.479  3.916  0.061 
 C4 #11     C1 #8       3.630    0.005    0.299   -0.293   -0.534  4.095  0.067 
 C4 #11     C2 #9       3.254    0.407    0.980   -0.572   -0.244  4.075  0.067 
 C5 #12     BR1 #1      4.159   -0.158    0.222   -0.381    0.985  4.265  0.162 
 C5 #12     O1 #4       3.432    0.024    0.311   -0.287    8.154  3.916  0.061 
 C5 #12     O2 #5       3.887   -0.064    0.080   -0.144    6.168  3.955  0.064 
 C5 #12     O3 #6       2.997    0.873    1.649   -0.776    7.969  3.955  0.064 
 C5 #12     N1 #7       3.401    0.154    0.580   -0.426    9.365  4.055  0.068 
 C5 #12     C1 #8       3.951   -0.064    0.105   -0.169   -8.192  4.095  0.067 
 C5 #12     C2 #9       4.013   -0.066    0.081   -0.147   -4.413  4.075  0.067 
 C6 #13     S2 #3       4.044   -0.133    0.159   -0.292  -13.204  4.100  0.133 
 C6 #13     O1 #4       3.761   -0.057    0.101   -0.158    7.449  3.916  0.061 
 C6 #13     O3 #6       4.364   -0.050    0.018   -0.067    7.335  3.955  0.064 
 C6 #13     N1 #7       4.633   -0.045    0.012   -0.057    9.201  4.055  0.068 
 C6 #13     C1 #8       4.557   -0.050    0.017   -0.066   -7.114  4.095  0.067 
 C7 #14     S2 #3       4.551   -0.100    0.034   -0.134   11.592  4.100  0.133 
 C7 #14     O1 #4       4.137   -0.055    0.030   -0.085   -5.018  3.916  0.061 
 C7 #14     C4 #11      2.778    4.198    6.122   -1.924   -0.088  4.193  0.068 
 C8 #15     S2 #3       4.049   -0.133    0.157   -0.290  -13.189  4.100  0.133 
 C8 #15     O1 #4       4.224   -0.051    0.023   -0.074    6.643  3.916  0.061 
 C8 #15     O2 #5       4.333   -0.051    0.020   -0.071    7.387  3.955  0.064 
 C8 #15     C1 #8       4.618   -0.047    0.014   -0.061   -7.021  4.095  0.067 
 C8 #15     C2 #9       4.706   -0.042    0.010   -0.052   -3.770  4.075  0.067 
 C8 #15     C5 #12      2.802    3.865    5.688   -1.823    1.965  4.193  0.068 
 C9 #16     BR1 #1      4.159   -0.158    0.223   -0.381    0.985  4.265  0.162 
 C9 #16     O1 #4       3.933   -0.061    0.057   -0.118    7.128  3.916  0.061 
 C9 #16     O2 #5       2.943    1.111    1.983   -0.872    8.114  3.955  0.064 
 C9 #16     O3 #6       3.831   -0.062    0.097   -0.159    6.257  3.955  0.064 
 C9 #16     N1 #7       3.608   -0.001    0.290   -0.291    8.835  4.055  0.068 
 C9 #16     C1 #8       4.020   -0.066    0.085   -0.151   -8.054  4.095  0.067 
 C9 #16     C2 #9       3.700   -0.027    0.222   -0.250   -4.782  4.075  0.067 
 C9 #16     C6 #13      2.801    3.870    5.695   -1.825    1.965  4.193  0.068 
 H1 #17     O3 #6       2.510   -0.019    0.017   -0.036  -26.559  2.494  0.019 
 H1 #17     C1 #8       2.906    0.008    0.158   -0.150   23.284  3.299  0.033 
 H1 #17     C3 #10      2.904    0.003    0.148   -0.145    7.685  3.276  0.033 
 H1 #17     C4 #11      3.222   -0.027    0.063   -0.090   -0.288  3.403  0.031 
 H1 #17     C5 #12      3.543   -0.029    0.019   -0.048   -5.822  3.403  0.031 
 H2 #18     S1 #2       2.921    0.776    1.382   -0.606    0.000  3.929  0.044 
 H2 #18     S2 #3       2.907    0.337    0.807   -0.469    0.000  3.643  0.054 
 H2 #18     O1 #4       3.137   -0.033    0.064   -0.097    0.000  3.280  0.036 
 H2 #18     O2 #5       2.888    0.040    0.227   -0.187    0.000  3.368  0.034 
 H2 #18     C4 #11      3.192    0.051    0.202   -0.151    0.000  3.793  0.025 
 H2 #18     C9 #16      3.235    0.035    0.173   -0.138    0.000  3.793  0.025 
 H31 #19    N1 #7       2.736    0.336    0.665   -0.329    0.000  3.563  0.030 
 H31 #19    C1 #8       2.795    0.301    0.601   -0.300    0.000  3.633  0.027 
 H31 #19    H1 #17      2.675   -0.020    0.036   -0.056    0.000  2.792  0.021 
 H31 #19    H2 #18      3.103   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H32 #20    N1 #7       3.225   -0.011    0.103   -0.114    0.000  3.563  0.030 
 H32 #20    C1 #8       3.126    0.028    0.174   -0.146    0.000  3.633  0.027 
 H32 #20    H2 #18      2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H5 #21     S2 #3       2.893    0.365    0.849   -0.484   18.368  3.643  0.054 
 H5 #21     O3 #6       2.671    0.237    0.547   -0.310  -11.899  3.368  0.034 
 H5 #21     N1 #7       3.386   -0.026    0.057   -0.083  -12.539  3.563  0.030 
 H5 #21     C7 #14      3.399   -0.004    0.096   -0.100    1.202  3.793  0.025 
 H5 #21     C8 #15      3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H5 #21     C9 #16      3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H6 #22     BR1 #1      2.971    0.693    1.332   -0.639   -1.373  3.900  0.055 
 H6 #22     C4 #11      3.399   -0.004    0.096   -0.101   -0.097  3.793  0.025 
 H6 #22     C8 #15      3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H6 #22     C9 #16      3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H6 #22     H5 #21      2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 H8 #23     BR1 #1      2.969    0.699    1.341   -0.642   -1.374  3.900  0.055 
 H8 #23     C4 #11      3.399   -0.004    0.096   -0.100   -0.097  3.793  0.025 
 H8 #23     C5 #12      3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H8 #23     C6 #13      3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H9 #24     S2 #3       2.905    0.340    0.811   -0.471   18.291  3.643  0.054 
 H9 #24     O2 #5       2.550    0.473    0.891   -0.418  -12.454  3.368  0.034 
 H9 #24     N1 #7       3.752   -0.027    0.015   -0.042  -11.334  3.563  0.030 
 H9 #24     C2 #9       3.720   -0.027    0.018   -0.045    4.757  3.599  0.028 
 H9 #24     C5 #12      3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H9 #24     C6 #13      3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H9 #24     C7 #14      3.399   -0.004    0.096   -0.100    1.202  3.793  0.025 
 H9 #24     H2 #18      2.987   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H9 #24     H8 #23      2.470    0.059    0.202   -0.143    2.223  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  BIS(DIMETHYLAMMONIUM) (3,4-BIS(DICYANOMETHYLENE)-1-CYCLOBUT 981051405          

 
 
 New Structure Name/Conformational Index: BEVJER10

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CE4R   C2 #2       CE4R   C3 #3       C=C    C4 #4       CSP 
 N5 #5       NSP    C6 #6       CSP    N7 #7       NSP    C8 #8       C=C 
 C9 #9       CSP    N10 #10     NSP    C11 #11     CSP    N12 #12     NSP 
 C1B #13     CE4R   C2B #14     CE4R   C3B #15     C=C    C8B #16     C=C 
 C4B #17     CSP    C6B #18     CSP    C9B #19     CSP    C11B #20    CSP 
 N5B #21     NSP    N7B #22     NSP    N10B #23    NSP    N12B #24    NSP 
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        30    C2 #2        30    C3 #3         2    C4 #4         4
 N5 #5        42    C6 #6         4    N7 #7        42    C8 #8         2
 C9 #9         4    N10 #10      42    C11 #11       4    N12 #12      42
 C1B #13      30    C2B #14      30    C3B #15       2    C8B #16       2
 C4B #17       4    C6B #18       4    C9B #19       4    C11B #20      4
 N5B #21      42    N7B #22      42    N10B #23     42    N12B #24     42
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    N7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N10 #10    0.000    C11 #11    0.000    N12 #12    0.000
 C1B #13    0.000    C2B #14    0.000    C3B #15    0.000    C8B #16    0.000
 C4B #17    0.000    C6B #18    0.000    C9B #19    0.000    C11B #20   0.000
 N5B #21    0.000    N7B #22    0.000    N10B #23   0.000    N12B #24   0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.031    C2 #2     -0.031    C3 #3      0.161    C4 #4      0.492
 N5 #5     -0.557    C6 #6      0.492    N7 #7     -0.557    C8 #8      0.161
 C9 #9      0.492    N10 #10   -0.557    C11 #11    0.492    N12 #12   -0.557
 C1B #13   -0.031    C2B #14   -0.031    C3B #15    0.161    C8B #16    0.161
 C4B #17    0.492    C6B #18    0.492    C9B #19    0.492    C11B #20   0.492
 N5B #21   -0.557    N7B #22   -0.557    N10B #23  -0.557    N12B #24  -0.557
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     18.75346
 
 Bond Stretching          3.63916
 Angle Bending           20.30519
 Out-of-Plane Bending     0.34488
 Stretch-Bend            -1.74648
 Bond Torsion
     Rotatable Bonds      1.98187
     Ring Bonds           8.55155
     Total Torsion       10.53342
 Nonbonded
     vdW Repulsion       42.92602
     vdW Attraction     -33.65215
     Net vdW              9.27387
 Electrostatic          -23.59657
 
     RMS gradient =  7.27E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         30   30     1      1.461    1.428    0.033     0.385     5.355
 C1 #1      C3 #3         30    2     0      1.357    1.331    0.026     0.365     8.166
 C1 #1      C1B #13       30   30     1      1.461    1.428    0.033     0.384     5.355
 C2 #2      C8 #8         30    2     0      1.357    1.331    0.026     0.365     8.166
 C2 #2      C2B #14       30   30     1      1.461    1.428    0.033     0.384     5.355
 C3 #3      C4 #4          2    4     1      1.429    1.415    0.014     0.079     5.657
 C3 #3      C6 #6          2    4     1      1.429    1.415    0.014     0.078     5.657
 C4 #4      N5 #5          4   42     0      1.159    1.160   -0.001     0.002    16.582
 C6 #6      N7 #7          4   42     0      1.159    1.160   -0.001     0.001    16.582
 C8 #8      C9 #9          2    4     1      1.429    1.415    0.014     0.079     5.657
 C8 #8      C11 #11        2    4     1      1.429    1.415    0.014     0.078     5.657
 C9 #9      N10 #10        4   42     0      1.159    1.160   -0.001     0.002    16.582
 C11 #11    N12 #12        4   42     0      1.159    1.160   -0.001     0.001    16.582
 C1B #13    C2B #14       30   30     1      1.461    1.428    0.033     0.385     5.355
 C1B #13    C3B #15       30    2     0      1.357    1.331    0.026     0.365     8.166
 C2B #14    C8B #16       30    2     0      1.357    1.331    0.026     0.365     8.166
 C3B #15    C4B #17        2    4     1      1.429    1.415    0.014     0.079     5.657
 C3B #15    C6B #18        2    4     1      1.429    1.415    0.014     0.078     5.657
 C8B #16    C9B #19        2    4     1      1.429    1.415    0.014     0.079     5.657
 C8B #16    C11B #20       2    4     1      1.429    1.415    0.014     0.078     5.657
 C4B #17    N5B #21        4   42     0      1.159    1.160   -0.001     0.002    16.582
 C6B #18    N7B #22        4   42     0      1.159    1.160   -0.001     0.001    16.582
 C9B #19    N10B #23       4   42     0      1.159    1.160   -0.001     0.002    16.582
 C11B #20   N12B #24       4   42     0      1.159    1.160   -0.001     0.001    16.582

      TOTAL BOND STRAIN ENERGY =     3.6392


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    30   30    2    1     136.650    132.225      4.425      0.312      0.751
 C2   C1 #1      C1B   30   30   30    8      86.473     93.732     -7.259      1.493      1.230
 C3   C1 #1      C1B    2   30   30    1     136.653    132.225      4.428      0.313      0.751
 C1   C2 #2      C8    30   30    2    1     136.651    132.225      4.426      0.313      0.751
 C1   C2 #2      C2B   30   30   30    8      86.474     93.732     -7.258      1.493      1.230
 C8   C2 #2      C2B    2   30   30    1     136.652    132.225      4.427      0.313      0.751
 C1   C3 #3      C4    30    2    4    1     122.733    126.938     -4.205      0.327      0.819
 C1   C3 #3      C6    30    2    4    1     122.733    126.938     -4.205      0.327      0.819
 C4   C3 #3      C6     4    2    4    2     113.979    124.158    -10.179      2.024      0.832
 C3   C4 #4      N5     2    4   42    1     176.328    180.000     -3.672      0.140      0.474
 C3   C6 #6      N7     2    4   42    1     176.326    180.000     -3.674      0.140      0.474
 C2   C8 #8      C9    30    2    4    1     122.733    126.938     -4.205      0.327      0.819
 C2   C8 #8      C11   30    2    4    1     122.735    126.938     -4.203      0.326      0.819
 C9   C8 #8      C11    4    2    4    2     113.977    124.158    -10.181      2.025      0.832
 C8   C9 #9      N10    2    4   42    1     176.324    180.000     -3.676      0.140      0.474
 C8   C11 #11    N12    2    4   42    1     176.327    180.000     -3.673      0.140      0.474
 C1   C1B #13    C2B   30   30   30    8      86.473     93.732     -7.259      1.493      1.230
 C1   C1B #13    C3B   30   30    2    1     136.653    132.225      4.428      0.313      0.751
 C2B  C1B #13    C3B   30   30    2    1     136.650    132.225      4.425      0.312      0.751
 C2   C2B #14    C1B   30   30   30    8      86.474     93.732     -7.258      1.493      1.230
 C2   C2B #14    C8B   30   30    2    1     136.652    132.225      4.427      0.313      0.751
 C1B  C2B #14    C8B   30   30    2    1     136.651    132.225      4.426      0.313      0.751
 C1B  C3B #15    C4B   30    2    4    1     122.733    126.938     -4.205      0.327      0.819
 C1B  C3B #15    C6B   30    2    4    1     122.732    126.938     -4.206      0.327      0.819
 C4B  C3B #15    C6B    4    2    4    2     113.979    124.158    -10.179      2.024      0.832
 C2B  C8B #16    C9B   30    2    4    1     122.733    126.938     -4.205      0.327      0.819
 C2B  C8B #16    C11B  30    2    4    1     122.735    126.938     -4.203      0.326      0.819
 C9B  C8B #16    C11B   4    2    4    2     113.977    124.158    -10.181      2.025      0.832
 C3B  C4B #17    N5B    2    4   42    1     176.328    180.000     -3.672      0.140      0.474
 C3B  C6B #18    N7B    2    4   42    1     176.326    180.000     -3.674      0.140      0.474
 C8B  C9B #19    N10B   2    4   42    1     176.324    180.000     -3.676      0.140      0.474
 C8B  C11B #20   N12B   2    4   42    1     176.327    180.000     -3.673      0.140      0.474

     TOTAL ANGLE STRAIN ENERGY =    20.3052


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C3    30   30    2    2     136.650      4.425      0.033      0.109      0.300
 C3   C1 #1      C2     2   30   30    2     136.650      4.425      0.026      0.085      0.300
 C2   C1 #1      C1B   30   30   30   11      86.473     -7.259      0.033     -0.179      0.300
 C1B  C1 #1      C2    30   30   30   11      86.473     -7.259      0.033     -0.178      0.300
 C3   C1 #1      C1B    2   30   30    2     136.653      4.428      0.026      0.085      0.300
 C1B  C1 #1      C3    30   30    2    2     136.653      4.428      0.033      0.109      0.300
 C1   C2 #2      C8    30   30    2    2     136.651      4.426      0.033      0.109      0.300
 C8   C2 #2      C1     2   30   30    2     136.651      4.426      0.026      0.085      0.300
 C1   C2 #2      C2B   30   30   30   11      86.474     -7.258      0.033     -0.179      0.300
 C2B  C2 #2      C1    30   30   30   11      86.474     -7.258      0.033     -0.178      0.300
 C8   C2 #2      C2B    2   30   30    2     136.652      4.427      0.026      0.085      0.300
 C2B  C2 #2      C8    30   30    2    2     136.652      4.427      0.033      0.109      0.300
 C1   C3 #3      C4    30    2    4    1     122.733     -4.205      0.026     -0.081      0.300
 C4   C3 #3      C1     4    2   30    1     122.733     -4.205      0.014     -0.045      0.300
 C1   C3 #3      C6    30    2    4    1     122.733     -4.205      0.026     -0.081      0.300
 C6   C3 #3      C1     4    2   30    1     122.733     -4.205      0.014     -0.045      0.300
 C4   C3 #3      C6     4    2    4    3     113.979    -10.179      0.014     -0.108      0.300
 C6   C3 #3      C4     4    2    4    3     113.979    -10.179      0.014     -0.108      0.300
 C2   C8 #8      C9    30    2    4    1     122.733     -4.205      0.026     -0.081      0.300
 C9   C8 #8      C2     4    2   30    1     122.733     -4.205      0.014     -0.045      0.300
 C2   C8 #8      C11   30    2    4    1     122.735     -4.203      0.026     -0.081      0.300
 C11  C8 #8      C2     4    2   30    1     122.735     -4.203      0.014     -0.045      0.300
 C9   C8 #8      C11    4    2    4    3     113.977    -10.181      0.014     -0.109      0.300
 C11  C8 #8      C9     4    2    4    3     113.977    -10.181      0.014     -0.108      0.300
 C1   C1B #13    C2B   30   30   30   11      86.473     -7.259      0.033     -0.178      0.300
 C2B  C1B #13    C1    30   30   30   11      86.473     -7.259      0.033     -0.179      0.300
 C1   C1B #13    C3B   30   30    2    2     136.653      4.428      0.033      0.109      0.300
 C3B  C1B #13    C1     2   30   30    2     136.653      4.428      0.026      0.085      0.300
 C2B  C1B #13    C3B   30   30    2    2     136.650      4.425      0.033      0.109      0.300
 C3B  C1B #13    C2B    2   30   30    2     136.650      4.425      0.026      0.085      0.300
 C2   C2B #14    C1B   30   30   30   11      86.474     -7.258      0.033     -0.178      0.300
 C1B  C2B #14    C2    30   30   30   11      86.474     -7.258      0.033     -0.179      0.300
 C2   C2B #14    C8B   30   30    2    2     136.652      4.427      0.033      0.109      0.300
 C8B  C2B #14    C2     2   30   30    2     136.652      4.427      0.026      0.085      0.300
 C1B  C2B #14    C8B   30   30    2    2     136.651      4.426      0.033      0.109      0.300
 C8B  C2B #14    C1B    2   30   30    2     136.651      4.426      0.026      0.085      0.300
 C1B  C3B #15    C4B   30    2    4    1     122.733     -4.205      0.026     -0.081      0.300
 C4B  C3B #15    C1B    4    2   30    1     122.733     -4.205      0.014     -0.045      0.300
 C1B  C3B #15    C6B   30    2    4    1     122.732     -4.206      0.026     -0.081      0.300
 C6B  C3B #15    C1B    4    2   30    1     122.732     -4.206      0.014     -0.045      0.300
 C4B  C3B #15    C6B    4    2    4    3     113.979    -10.179      0.014     -0.108      0.300
 C6B  C3B #15    C4B    4    2    4    3     113.979    -10.179      0.014     -0.108      0.300
 C2B  C8B #16    C9B   30    2    4    1     122.733     -4.205      0.026     -0.081      0.300
 C9B  C8B #16    C2B    4    2   30    1     122.733     -4.205      0.014     -0.045      0.300
 C2B  C8B #16    C11B  30    2    4    1     122.735     -4.203      0.026     -0.081      0.300
 C11B C8B #16    C2B    4    2   30    1     122.735     -4.203      0.014     -0.045      0.300
 C9B  C8B #16    C11B   4    2    4    3     113.977    -10.181      0.014     -0.109      0.300
 C11B C8B #16    C9B    4    2    4    3     113.977    -10.181      0.014     -0.108      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.7465


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C3   C1B #13       30 30  2 30        -5.051       0.006      0.010
 C2   C1   C1B  C3 #3         30 30 30  2         3.471       0.003      0.010
 C3   C1   C1B  C2 #2          2 30 30 30        -5.051       0.006      0.010
 C1   C2   C8   C2B #14       30 30  2 30        -5.051       0.006      0.010
 C1   C2   C2B  C8 #8         30 30 30  2         3.471       0.003      0.010
 C8   C2   C2B  C1 #1          2 30 30 30        -5.051       0.006      0.010
 C1   C3   C4   C6 #6         30  2  4  4        -7.616       0.025      0.020
 C1   C3   C6   C4 #4         30  2  4  4         7.616       0.025      0.020
 C4   C3   C6   C1 #1          4  2  4 30        -7.009       0.022      0.020
 C2   C8   C9   C11 #11       30  2  4  4        -7.615       0.025      0.020
 C2   C8   C11  C9 #9         30  2  4  4         7.615       0.025      0.020
 C9   C8   C11  C2 #2          4  2  4 30        -7.008       0.022      0.020
 C1   C1B  C2B  C3B #15       30 30 30  2        -3.471       0.003      0.010
 C1   C1B  C3B  C2B #14       30 30  2 30         5.051       0.006      0.010
 C2B  C1B  C3B  C1 #1         30 30  2 30        -5.051       0.006      0.010
 C2   C2B  C1B  C8B #16       30 30 30  2        -3.471       0.003      0.010
 C2   C2B  C8B  C1B #13       30 30  2 30         5.051       0.006      0.010
 C1B  C2B  C8B  C2 #2         30 30  2 30        -5.051       0.006      0.010
 C1B  C3B  C4B  C6B #18       30  2  4  4        -7.616       0.025      0.020
 C1B  C3B  C6B  C4B #17       30  2  4  4         7.616       0.025      0.020
 C4B  C3B  C6B  C1B #13        4  2  4 30        -7.008       0.022      0.020
 C2B  C8B  C9B  C11B #20      30  2  4  4        -7.615       0.025      0.020
 C2B  C8B  C11B C9B #19       30  2  4  4         7.615       0.025      0.020
 C9B  C8B  C11B C2B #14        4  2  4 30        -7.008       0.022      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3449


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C8 #8      C9       30  30   2   4     0       0.847     0.003   0.000  12.000   0.000
 C1   C2 #2      C8 #8      C11      30  30   2   4     0     171.783     0.245   0.000  12.000   0.000
 C1   C2 #2      C2B #14    C1B      30  30  30  30     4     -27.858     0.393   0.000   1.800   0.000
 C1   C2 #2      C2B #14    C8B      30  30  30   2     1     147.081     0.532   0.000   1.800   0.000
 C1   C1B #13    C2B #14    C2       30  30  30  30     4      27.859     0.393   0.000   1.800   0.000
 C1   C1B #13    C2B #14    C8B      30  30  30   2     1    -147.081     0.532   0.000   1.800   0.000
 C1   C1B #13    C3B #15    C4B      30  30   2   4     0    -171.783     0.245   0.000  12.000   0.000
 C1   C1B #13    C3B #15    C6B      30  30   2   4     0      -0.848     0.003   0.000  12.000   0.000
 C2   C1 #1      C3 #3      C4       30  30   2   4     0       0.848     0.003   0.000  12.000   0.000
 C2   C1 #1      C3 #3      C6       30  30   2   4     0     171.783     0.245   0.000  12.000   0.000
 C2   C1 #1      C1B #13    C2B      30  30  30  30     4     -27.858     0.393   0.000   1.800   0.000
 C2   C1 #1      C1B #13    C3B      30  30  30   2     1     147.082     0.532   0.000   1.800   0.000
 C2   C2B #14    C1B #13    C3B      30  30  30   2     1    -147.081     0.532   0.000   1.800   0.000
 C2   C2B #14    C8B #16    C9B      30  30   2   4     0    -171.784     0.245   0.000  12.000   0.000
 C2   C2B #14    C8B #16    C11B     30  30   2   4     0      -0.848     0.003   0.000  12.000   0.000
 C3   C1 #1      C2 #2      C8        2  30  30   2     1      37.979     0.682   0.000   1.800   0.000
 C3   C1 #1      C2 #2      C2B       2  30  30  30     1    -147.081     0.532   0.000   1.800   0.000
 C3   C1 #1      C1B #13    C2B       2  30  30  30     1     147.082     0.532   0.000   1.800   0.000
 C3   C1 #1      C1B #13    C3B       2  30  30   2     1     -37.979     0.682   0.000   1.800   0.000
 C4   C3 #3      C1 #1      C1B       4   2  30  30     0    -171.783     0.245   0.000  12.000   0.000
 C6   C3 #3      C1 #1      C1B       4   2  30  30     0      -0.848     0.003   0.000  12.000   0.000
 C8   C2 #2      C1 #1      C1B       2  30  30  30     1    -147.081     0.532   0.000   1.800   0.000
 C8   C2 #2      C2B #14    C1B       2  30  30  30     1     147.081     0.532   0.000   1.800   0.000
 C8   C2 #2      C2B #14    C8B       2  30  30   2     1     -37.979     0.682   0.000   1.800   0.000
 C9   C8 #8      C2 #2      C2B       4   2  30  30     0    -171.784     0.245   0.000  12.000   0.000
 C11  C8 #8      C2 #2      C2B       4   2  30  30     0      -0.848     0.003   0.000  12.000   0.000
 C1B  C1 #1      C2 #2      C2B      30  30  30  30     4      27.859     0.393   0.000   1.800   0.000
 C1B  C2B #14    C8B #16    C9B      30  30   2   4     0       0.847     0.003   0.000  12.000   0.000
 C1B  C2B #14    C8B #16    C11B     30  30   2   4     0     171.783     0.245   0.000  12.000   0.000
 C2B  C1B #13    C3B #15    C4B      30  30   2   4     0       0.848     0.003   0.000  12.000   0.000
 C2B  C1B #13    C3B #15    C6B      30  30   2   4     0     171.783     0.245   0.000  12.000   0.000
 C3B  C1B #13    C2B #14    C8B       2  30  30   2     1      37.979     0.682   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =    10.5334


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -12.341     9.274    42.926   -33.652   -23.597     1.982

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C2 #2       3.198    0.789    1.550   -0.761   -1.170  4.174  0.068 
 N5 #5      C1 #1       3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N5 #5      C2 #2       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 C6 #6      C2 #2       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C6 #6      N5 #5       3.438    0.096    0.482   -0.385  -19.573  4.032  0.068 
 N7 #7      C1 #1       3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N7 #7      C4 #4       3.439    0.096    0.481   -0.385  -19.572  4.032  0.068 
 N7 #7      N5 #5       4.373   -0.051    0.016   -0.067   23.303  3.890  0.072 
 C8 #8      C3 #3       3.487    0.188    0.638   -0.450    1.825  4.193  0.068 
 C8 #8      C4 #4       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C8 #8      N5 #5       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 C9 #9      C1 #1       3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C9 #9      C3 #3       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C9 #9      C4 #4       3.296    0.462    1.070   -0.608   24.031  4.154  0.068 
 C9 #9      N5 #5       3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N10 #10    C1 #1       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N10 #10    C2 #2       3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N10 #10    C3 #3       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N10 #10    C4 #4       3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N10 #10    N5 #5       3.415    0.024    0.361   -0.337   29.740  3.890  0.072 
 C11 #11    C1 #1       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C11 #11    N10 #10     3.438    0.096    0.482   -0.385  -19.573  4.032  0.068 
 N12 #12    C2 #2       3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N12 #12    C9 #9       3.439    0.096    0.481   -0.385  -19.572  4.032  0.068 
 N12 #12    N10 #10     4.373   -0.051    0.016   -0.067   23.304  3.890  0.072 
 C1B #13    C4 #4       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C1B #13    C6 #6       3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C1B #13    N7 #7       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 C1B #13    C8 #8       3.291    0.553    1.206   -0.653   -0.372  4.193  0.068 
 C1B #13    C9 #9       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C1B #13    C11 #11     4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C2B #14    C3 #3       3.291    0.553    1.206   -0.653   -0.372  4.193  0.068 
 C2B #14    C4 #4       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C2B #14    C6 #6       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C2B #14    C9 #9       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C2B #14    C11 #11     3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C2B #14    N12 #12     3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 C3B #15    C2 #2       3.291    0.553    1.206   -0.653   -0.372  4.193  0.068 
 C3B #15    C3 #3       3.487    0.188    0.638   -0.450    1.825  4.193  0.068 
 C3B #15    C6 #6       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C3B #15    N7 #7       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 C3B #15    C8 #8       4.492   -0.059    0.028   -0.086    1.895  4.193  0.068 
 C8B #16    C1 #1       3.291    0.553    1.206   -0.653   -0.372  4.193  0.068 
 C8B #16    C3 #3       4.492   -0.059    0.028   -0.086    1.895  4.193  0.068 
 C8B #16    C8 #8       3.487    0.188    0.638   -0.450    1.825  4.193  0.068 
 C8B #16    C11 #11     3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C8B #16    N12 #12     4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 C8B #16    C3B #15     3.487    0.188    0.638   -0.450    1.825  4.193  0.068 
 C4B #17    C1 #1       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C4B #17    C2 #2       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C4B #17    C2B #14     3.198    0.789    1.550   -0.761   -1.170  4.174  0.068 
 C4B #17    C8B #16     3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C6B #18    C1 #1       3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C6B #18    C2 #2       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C6B #18    C3 #3       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C6B #18    C6 #6       3.296    0.462    1.069   -0.608   24.030  4.154  0.068 
 C6B #18    N7 #7       3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 C6B #18    C2B #14     3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C9B #19    C1 #1       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C9B #19    C2 #2       3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 C9B #19    C1B #13     3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C9B #19    C3B #15     3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C9B #19    C4B #17     3.296    0.462    1.070   -0.608   24.031  4.154  0.068 
 C11B #20   C1 #1       4.202   -0.068    0.062   -0.130   -1.191  4.174  0.068 
 C11B #20   C2 #2       3.198    0.789    1.551   -0.761   -1.170  4.174  0.068 
 C11B #20   C8 #8       3.601    0.063    0.417   -0.354    7.206  4.174  0.068 
 C11B #20   C11 #11     3.296    0.462    1.069   -0.608   24.030  4.154  0.068 
 C11B #20   N12 #12     3.478    0.064    0.422   -0.358  -25.805  4.032  0.068 
 C11B #20   C1B #13     3.876   -0.048    0.172   -0.220   -0.968  4.174  0.068 
 N5B #21    C1B #13     3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N5B #21    C2B #14     3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N5B #21    C8B #16     4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N5B #21    C6B #18     3.438    0.096    0.482   -0.385  -19.573  4.032  0.068 
 N5B #21    C9B #19     3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N7B #22    C1 #1       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N7B #22    C3 #3       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N7B #22    C6 #6       3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N7B #22    N7 #7       3.415    0.024    0.361   -0.337   29.740  3.890  0.072 
 N7B #22    C1B #13     3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N7B #22    C4B #17     3.439    0.096    0.481   -0.385  -19.572  4.032  0.068 
 N7B #22    N5B #21     4.373   -0.051    0.016   -0.067   23.303  3.890  0.072 
 N10B #23   C1B #13     3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N10B #23   C2B #14     3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N10B #23   C3B #15     4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N10B #23   C4B #17     3.478    0.064    0.422   -0.358  -25.806  4.032  0.068 
 N10B #23   C11B #20    3.438    0.096    0.482   -0.385  -19.573  4.032  0.068 
 N10B #23   N5B #21     3.415    0.024    0.361   -0.337   29.740  3.890  0.072 
 N12B #24   C2 #2       3.966   -0.067    0.090   -0.157    1.428  4.055  0.068 
 N12B #24   C8 #8       4.050   -0.068    0.069   -0.137   -7.265  4.055  0.068 
 N12B #24   C11 #11     3.478    0.064    0.422   -0.358  -25.805  4.032  0.068 
 N12B #24   N12 #12     3.416    0.024    0.361   -0.337   29.739  3.890  0.072 
 N12B #24   C2B #14     3.497    0.064    0.420   -0.356    1.213  4.055  0.068 
 N12B #24   C9B #19     3.439    0.096    0.481   -0.385  -19.572  4.032  0.068 
 N12B #24   N10B #23    4.373   -0.051    0.016   -0.067   23.304  3.890  0.072 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  18-ACETATO-ASPARENOMYCIN A P-NITROBENZYL ESTER              981051406          

 
 
 New Structure Name/Conformational Index: BEWCUB

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           1
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C2 #2       C=C    C3 #3       C=C    C4 #4       CR  
 C5 #5       CR4R   C6 #6       CE4R   C7 #7       C=ON   C8 #8       C=C 
 S9 #9       S=O    C10 #10     C=C    C11 #11     C=C    N12 #12     NC=O
 C13 #13     C=ON   O14 #14     O=CN   C15 #15     CR     O16 #16     O=S 
 C17 #17     CR     C18 #18     CR     O19 #19     OC=O   C20 #20     COO 
 O21 #21     O=CO   C22 #22     CR     O23 #23     O=CN   C24 #24     COO 
 O25 #25     O=CO   O26 #26     OC=O   C27 #27     CR     C28 #28     CB  
 C29 #29     CB     C30 #30     CB     C31 #31     CB     C32 #32     CB  
 C33 #33     CB     N34 #34     NO2    O35 #35     O2N    O36 #36     O2N 
 H1 #37      HC     H2 #38      HC     H3 #39      HC     H4 #40      HC  
 H5 #41      HC     H6 #42      HNCO   H7 #43      HC     H8 #44      HC  
 H9 #45      HC     H10 #46     HC     H11 #47     HC     H12 #48     HC  
 H13 #49     HC     H14 #50     HC     H15 #51     HC     H16 #52     HC  
 H17 #53     HC     H18 #54     HC     H19 #55     HC     H20 #56     HC  
 H21 #57     HC     H22 #58     HC     H23 #59     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         2    C3 #3         2    C4 #4         1
 C5 #5        20    C6 #6        30    C7 #7         3    C8 #8         2
 S9 #9        17    C10 #10       2    C11 #11       2    N12 #12      10
 C13 #13       3    O14 #14       7    C15 #15       1    O16 #16       7
 C17 #17       1    C18 #18       1    O19 #19       6    C20 #20       3
 O21 #21       7    C22 #22       1    O23 #23       7    C24 #24       3
 O25 #25       7    O26 #26       6    C27 #27       1    C28 #28      37
 C29 #29      37    C30 #30      37    C31 #31      37    C32 #32      37
 C33 #33      37    N34 #34      45    O35 #35      32    O36 #36      32
 H1 #37        5    H2 #38        5    H3 #39        5    H4 #40        5
 H5 #41        5    H6 #42       28    H7 #43        5    H8 #44        5
 H9 #45        5    H10 #46       5    H11 #47       5    H12 #48       5
 H13 #49       5    H14 #50       5    H15 #51       5    H16 #52       5
 H17 #53       5    H18 #54       5    H19 #55       5    H20 #56       5
 H21 #57       5    H22 #58       5    H23 #59       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 S9 #9      0.000    C10 #10    0.000    C11 #11    0.000    N12 #12    0.000
 C13 #13    0.000    O14 #14    0.000    C15 #15    0.000    O16 #16    0.000
 C17 #17    0.000    C18 #18    0.000    O19 #19    0.000    C20 #20    0.000
 O21 #21    0.000    C22 #22    0.000    O23 #23    0.000    C24 #24    0.000
 O25 #25    0.000    O26 #26    0.000    C27 #27    0.000    C28 #28    0.000
 C29 #29    0.000    C30 #30    0.000    C31 #31    0.000    C32 #32    0.000
 C33 #33    0.000    N34 #34    0.000    O35 #35    0.000    O36 #36    0.000
 H1 #37     0.000    H2 #38     0.000    H3 #39     0.000    H4 #40     0.000
 H5 #41     0.000    H6 #42     0.000    H7 #43     0.000    H8 #44     0.000
 H9 #45     0.000    H10 #46    0.000    H11 #47    0.000    H12 #48    0.000
 H13 #49    0.000    H14 #50    0.000    H15 #51    0.000    H16 #52    0.000
 H17 #53    0.000    H18 #54    0.000    H19 #55    0.000    H20 #56    0.000
 H21 #57    0.000    H22 #58    0.000    H23 #59    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.394    C2 #2      0.123    C3 #3     -0.082    C4 #4      0.138
 C5 #5      0.363    C6 #6     -0.240    C7 #7      0.701    C8 #8     -0.245
 S9 #9      0.388    C10 #10   -0.094    C11 #11   -0.041    N12 #12   -0.539
 C13 #13    0.569    O14 #14   -0.570    C15 #15    0.061    O16 #16   -0.500
 C17 #17    0.138    C18 #18    0.418    O19 #19   -0.430    C20 #20    0.659
 O21 #21   -0.570    C22 #22    0.061    O23 #23   -0.570    C24 #24    0.706
 O25 #25   -0.570    O26 #26   -0.430    C27 #27    0.423    C28 #28   -0.143
 C29 #29   -0.150    C30 #30   -0.150    C31 #31    0.133    C32 #32   -0.150
 C33 #33   -0.150    N34 #34    0.907    O35 #35   -0.520    O36 #36   -0.520
 H1 #37     0.000    H2 #38     0.000    H3 #39     0.000    H4 #40     0.150
 H5 #41     0.150    H6 #42     0.370    H7 #43     0.000    H8 #44     0.000
 H9 #45     0.000    H10 #46    0.000    H11 #47    0.000    H12 #48    0.000
 H13 #49    0.000    H14 #50    0.000    H15 #51    0.000    H16 #52    0.000
 H17 #53    0.000    H18 #54    0.000    H19 #55    0.000    H20 #56    0.150
 H21 #57    0.150    H22 #58    0.150    H23 #59    0.150
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.60975
 
 Bond Stretching          4.74852
 Angle Bending           20.68368
 Out-of-Plane Bending    -4.39092
 Stretch-Bend             0.13645
 Bond Torsion
     Rotatable Bonds      3.00763
     Ring Bonds          21.64355
     Total Torsion       24.65118
 Nonbonded
     vdW Repulsion      117.61467
     vdW Attraction     -69.43111
     Net vdW             48.18356
 Electrostatic          -41.40271
 
     RMS gradient =  3.62E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         10    2     0      1.387    1.362    0.025     0.280     6.329
 N1 #1      C5 #5         10   20     0      1.483    1.456    0.027     0.205     4.240
 N1 #1      C7 #7         10    3     0      1.370    1.369    0.001     0.001     5.829
 C2 #2      C3 #3          2    2     0      1.342    1.333    0.009     0.054     9.505
 C2 #2      C24 #24        2    3     1      1.491    1.468    0.023     0.172     4.565
 C3 #3      C4 #4          2    1     0      1.500    1.482    0.018     0.103     4.539
 C3 #3      S9 #9          2   17     0      1.766    1.773   -0.007     0.011     3.247
 C4 #4      C5 #5          1   20     0      1.529    1.504    0.025     0.195     4.650
 C4 #4      H1 #37         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H2 #38         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      C6 #6         20   30     0      1.514    1.507    0.007     0.015     3.977
 C5 #5      H3 #39        20    5     0      1.098    1.093    0.005     0.008     4.852
 C6 #6      C7 #7         30    3     1      1.465    1.471   -0.006     0.011     4.481
 C6 #6      C8 #8         30    2     0      1.346    1.331    0.015     0.132     8.166
 C7 #7      O23 #23        3    7     0      1.212    1.222   -0.010     0.091    12.950
 C8 #8      C17 #17        2    1     0      1.509    1.482    0.027     0.231     4.539
 C8 #8      C18 #18        2    1     0      1.517    1.482    0.035     0.383     4.539
 S9 #9      C10 #10       17    2     0      1.793    1.773    0.020     0.091     3.247
 S9 #9      O16 #16       17    7     0      1.500    1.500    0.000     0.000     8.770
 C10 #10    C11 #11        2    2     0      1.339    1.333    0.006     0.027     9.505
 C10 #10    H4 #40         2    5     0      1.084    1.083    0.001     0.000     5.170
 C11 #11    N12 #12        2   10     0      1.374    1.362    0.012     0.069     6.329
 C11 #11    H5 #41         2    5     0      1.090    1.083    0.007     0.019     5.170
 N12 #12    C13 #13       10    3     0      1.384    1.369    0.015     0.090     5.829
 N12 #12    H6 #42        10   28     0      1.013    1.015   -0.002     0.001     6.663
 C13 #13    O14 #14        3    7     0      1.228    1.222    0.006     0.030    12.950
 C13 #13    C15 #15        3    1     0      1.506    1.492    0.014     0.058     4.190
 C15 #15    H7 #43         1    5     0      1.094    1.093    0.001     0.000     4.766
 C15 #15    H8 #44         1    5     0      1.093    1.093    0.000     0.000     4.766
 C15 #15    H9 #45         1    5     0      1.094    1.093    0.001     0.000     4.766
 C17 #17    H10 #46        1    5     0      1.095    1.093    0.002     0.002     4.766
 C17 #17    H11 #47        1    5     0      1.093    1.093    0.000     0.000     4.766
 C17 #17    H12 #48        1    5     0      1.095    1.093    0.002     0.001     4.766
 C18 #18    O19 #19        1    6     0      1.431    1.418    0.013     0.063     5.047
 C18 #18    H13 #49        1    5     0      1.097    1.093    0.004     0.005     4.766
 C18 #18    H14 #50        1    5     0      1.097    1.093    0.004     0.005     4.766
 O19 #19    C20 #20        6    3     0      1.361    1.355    0.006     0.016     5.801
 C20 #20    O21 #21        3    7     0      1.222    1.222    0.000     0.000    12.950
 C20 #20    C22 #22        3    1     0      1.498    1.492    0.006     0.011     4.190
 C22 #22    H15 #51        1    5     0      1.093    1.093    0.000     0.000     4.766
 C22 #22    H16 #52        1    5     0      1.094    1.093    0.001     0.000     4.766
 C22 #22    H17 #53        1    5     0      1.093    1.093    0.000     0.000     4.766
 C24 #24    O25 #25        3    7     0      1.222    1.222    0.000     0.000    12.950
 C24 #24    O26 #26        3    6     0      1.355    1.355    0.000     0.000     5.801
 O26 #26    C27 #27        6    1     0      1.432    1.418    0.014     0.071     5.047
 C27 #27    C28 #28        1   37     0      1.510    1.486    0.024     0.194     4.957
 C27 #27    H18 #54        1    5     0      1.096    1.093    0.003     0.003     4.766
 C27 #27    H19 #55        1    5     0      1.097    1.093    0.004     0.005     4.766
 C28 #28    C29 #29       37   37     0      1.403    1.374    0.029     0.313     5.573
 C28 #28    C33 #33       37   37     0      1.404    1.374    0.030     0.333     5.573
 C29 #29    C30 #30       37   37     0      1.397    1.374    0.023     0.209     5.573
 C29 #29    H22 #58       37    5     0      1.089    1.084    0.005     0.009     5.306
 C30 #30    C31 #31       37   37     0      1.401    1.374    0.027     0.271     5.573
 C30 #30    H23 #59       37    5     0      1.088    1.084    0.004     0.006     5.306
 C31 #31    C32 #32       37   37     0      1.399    1.374    0.025     0.246     5.573
 C31 #31    N34 #34       37   45     0      1.468    1.431    0.037     0.425     4.705
 C32 #32    C33 #33       37   37     0      1.397    1.374    0.023     0.199     5.573
 C32 #32    H20 #56       37    5     0      1.088    1.084    0.004     0.006     5.306
 C33 #33    H21 #57       37    5     0      1.090    1.084    0.006     0.014     5.306
 N34 #34    O35 #35       45   32     0      1.240    1.233    0.007     0.031     9.420
 N34 #34    O36 #36       45   32     0      1.239    1.233    0.006     0.028     9.420

      TOTAL BOND STRAIN ENERGY =     4.7485


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5     2   10   20    0     108.198    111.544     -3.346      0.284      1.132
 C2   N1 #1      C7     2   10    3    0     119.716    120.703     -0.987      0.022      1.000
 C5   N1 #1      C7    20   10    3    4      93.193     93.349     -0.156      0.001      1.371
 N1   C2 #2      C3    10    2    2    0     111.893    120.828     -8.935      1.865      1.003
 N1   C2 #2      C24   10    2    3    1     121.131    115.698      5.433      0.647      1.039
 C3   C2 #2      C24    2    2    3    1     126.970    111.297     15.673      2.614      0.545
 C2   C3 #3      C4     2    2    1    0     111.148    122.141    -10.993      1.917      0.672
 C2   C3 #3      S9     2    2   17    0     125.527    117.167      8.360      1.410      0.977
 C4   C3 #3      S9     1    2   17    0     123.268    121.868      1.400      0.038      0.883
 C3   C4 #4      C5     2    1   20    0     102.236    107.448     -5.212      0.650      1.053
 C3   C4 #4      H1     2    1    5    0     111.346    110.292      1.054      0.015      0.632
 C3   C4 #4      H2     2    1    5    0     111.007    110.292      0.715      0.007      0.632
 C5   C4 #4      H1    20    1    5    0     112.392    111.000      1.392      0.030      0.706
 C5   C4 #4      H2    20    1    5    0     110.630    111.000     -0.370      0.002      0.706
 H1   C4 #4      H2     5    1    5    0     109.117    108.836      0.281      0.001      0.516
 N1   C5 #5      C4    10   20    1    0     105.897    110.057     -4.160      0.429      1.100
 N1   C5 #5      C6    10   20   30    4      85.994     86.657     -0.663      0.015      1.507
 N1   C5 #5      H3    10   20    5    0     111.020    112.010     -0.990      0.014      0.663
 C4   C5 #5      C6     1   20   30    0     120.309    115.220      5.089      0.497      0.908
 C4   C5 #5      H3     1   20    5    0     113.281    114.057     -0.776      0.006      0.417
 C6   C5 #5      H3    30   20    5    0     115.906    116.038     -0.132      0.000      0.688
 C5   C6 #6      C7    20   30    3    7      88.225     89.957     -1.732      0.085      1.280
 C5   C6 #6      C8    20   30    2    0     136.747    132.187      4.560      0.321      0.727
 C7   C6 #6      C8     3   30    2    1     135.022    128.756      6.266      0.640      0.778
 N1   C7 #7      C6    10    3   30    7      92.191     90.508      1.683      0.088      1.438
 N1   C7 #7      O23   10    3    7    0     132.976    127.152      5.824      0.647      0.907
 C6   C7 #7      O23   30    3    7    1     134.602    129.010      5.592      0.640      0.972
 C6   C8 #8      C17   30    2    1    0     122.542    124.605     -2.063      0.078      0.826
 C6   C8 #8      C18   30    2    1    0     124.636    124.605      0.031      0.000      0.826
 C17  C8 #8      C18    1    2    1    0     112.821    118.043     -5.222      0.466      0.752
 C3   S9 #9      C10    2   17    2    0      99.706     97.901      1.805      0.093      1.313
 C3   S9 #9      O16    2   17    7    0     104.651    105.412     -0.761      0.019      1.478
 C10  S9 #9      O16    2   17    7    0     105.863    105.412      0.451      0.007      1.478
 S9   C10 #10    C11   17    2    2    0     119.629    117.167      2.462      0.128      0.977
 S9   C10 #10    H4    17    2    5    0     119.203    124.000     -4.797      0.257      0.492
 C11  C10 #10    H4     2    2    5    0     121.165    121.004      0.161      0.000      0.535
 C10  C11 #11    N12    2    2   10    0     122.493    120.828      1.665      0.060      1.003
 C10  C11 #11    H5     2    2    5    0     121.686    121.004      0.682      0.005      0.535
 N12  C11 #11    H5    10    2    5    0     115.822    114.859      0.963      0.013      0.667
 C11  N12 #12    C13    2   10    3    0     122.915    120.703      2.212      0.106      1.000
 C11  N12 #12    H6     2   10   28    0     118.622    118.553      0.069      0.000      0.638
 C13  N12 #12    H6     3   10   28    0     118.463    120.277     -1.814      0.042      0.575
 N12  C13 #13    O14   10    3    7    0     124.573    127.152     -2.579      0.135      0.907
 N12  C13 #13    C15   10    3    1    0     113.602    112.735      0.867      0.016      0.984
 O14  C13 #13    C15    7    3    1    0     121.797    124.410     -2.613      0.143      0.938
 C13  C15 #15    H7     3    1    5    0     111.504    108.385      3.119      0.136      0.650
 C13  C15 #15    H8     3    1    5    0     109.154    108.385      0.769      0.008      0.650
 C13  C15 #15    H9     3    1    5    0     109.140    108.385      0.755      0.008      0.650
 H7   C15 #15    H8     5    1    5    0     109.260    108.836      0.424      0.002      0.516
 H7   C15 #15    H9     5    1    5    0     108.065    108.836     -0.771      0.007      0.516
 H8   C15 #15    H9     5    1    5    0     109.696    108.836      0.860      0.008      0.516
 C8   C17 #17    H10    2    1    5    0     110.150    110.292     -0.142      0.000      0.632
 C8   C17 #17    H11    2    1    5    0     112.813    110.292      2.521      0.087      0.632
 C8   C17 #17    H12    2    1    5    0     110.171    110.292     -0.121      0.000      0.632
 H10  C17 #17    H11    5    1    5    0     107.484    108.836     -1.352      0.021      0.516
 H10  C17 #17    H12    5    1    5    0     108.449    108.836     -0.387      0.002      0.516
 H11  C17 #17    H12    5    1    5    0     107.629    108.836     -1.207      0.017      0.516
 C8   C18 #18    O19    2    1    6    0     110.979    108.699      2.280      0.120      1.074
 C8   C18 #18    H13    2    1    5    0     108.972    110.292     -1.320      0.024      0.632
 C8   C18 #18    H14    2    1    5    0     108.932    110.292     -1.360      0.026      0.632
 O19  C18 #18    H13    6    1    5    0     109.269    108.577      0.692      0.008      0.781
 O19  C18 #18    H14    6    1    5    0     109.028    108.577      0.451      0.003      0.781
 H13  C18 #18    H14    5    1    5    0     109.646    108.836      0.810      0.007      0.516
 C18  O19 #19    C20    1    6    3    0     113.599    108.055      5.544      0.598      0.923
 O19  C20 #20    O21    6    3    7    0     125.362    124.425      0.937      0.022      1.155
 O19  C20 #20    C22    6    3    1    0     109.971    109.716      0.255      0.001      1.043
 O21  C20 #20    C22    7    3    1    0     124.666    124.410      0.256      0.001      0.938
 C20  C22 #22    H15    3    1    5    0     109.812    108.385      1.427      0.029      0.650
 C20  C22 #22    H16    3    1    5    0     109.364    108.385      0.979      0.014      0.650
 C20  C22 #22    H17    3    1    5    0     109.787    108.385      1.402      0.028      0.650
 H15  C22 #22    H16    5    1    5    0     108.585    108.836     -0.251      0.001      0.516
 H15  C22 #22    H17    5    1    5    0     110.603    108.836      1.767      0.035      0.516
 H16  C22 #22    H17    5    1    5    0     108.658    108.836     -0.178      0.000      0.516
 C2   C24 #24    O25    2    3    7    1     124.376    122.623      1.753      0.062      0.936
 C2   C24 #24    O26    2    3    6    1     110.068    106.510      3.558      0.252      0.932
 O25  C24 #24    O26    7    3    6    0     125.533    124.425      1.108      0.031      1.155
 C24  O26 #26    C27    3    6    1    0     115.634    108.055      7.579      1.101      0.923
 O26  C27 #27    C28    6    1   37    0     110.862    107.978      2.884      0.157      0.878
 O26  C27 #27    H18    6    1    5    0     107.472    108.577     -1.105      0.021      0.781
 O26  C27 #27    H19    6    1    5    0     110.935    108.577      2.358      0.094      0.781
 C28  C27 #27    H18   37    1    5    0     108.762    109.491     -0.729      0.007      0.627
 C28  C27 #27    H19   37    1    5    0     112.243    109.491      2.752      0.102      0.627
 H18  C27 #27    H19    5    1    5    0     106.326    108.836     -2.510      0.073      0.516
 C27  C28 #28    C29    1   37   37    0     120.522    120.419      0.103      0.000      0.803
 C27  C28 #28    C33    1   37   37    0     120.281    120.419     -0.138      0.000      0.803
 C29  C28 #28    C33   37   37   37    0     119.197    119.977     -0.780      0.009      0.669
 C28  C29 #29    C30   37   37   37    0     120.546    119.977      0.569      0.005      0.669
 C28  C29 #29    H22   37   37    5    0     120.340    120.571     -0.231      0.001      0.563
 C30  C29 #29    H22   37   37    5    0     119.110    120.571     -1.461      0.027      0.563
 C29  C30 #30    C31   37   37   37    0     119.565    119.977     -0.412      0.002      0.669
 C29  C30 #30    H23   37   37    5    0     119.124    120.571     -1.447      0.026      0.563
 C31  C30 #30    H23   37   37    5    0     121.310    120.571      0.739      0.007      0.563
 C30  C31 #31    C32   37   37   37    0     120.544    119.977      0.567      0.005      0.669
 C30  C31 #31    N34   37   37   45    0     119.710    112.337      7.373      1.259      1.114
 C32  C31 #31    N34   37   37   45    0     119.745    112.337      7.408      1.271      1.114
 C31  C32 #32    C33   37   37   37    0     119.437    119.977     -0.540      0.004      0.669
 C31  C32 #32    H20   37   37    5    0     121.544    120.571      0.973      0.012      0.563
 C33  C32 #32    H20   37   37    5    0     119.018    120.571     -1.553      0.030      0.563
 C28  C33 #33    C32   37   37   37    0     120.710    119.977      0.733      0.008      0.669
 C28  C33 #33    H21   37   37    5    0     120.119    120.571     -0.452      0.003      0.563
 C32  C33 #33    H21   37   37    5    0     119.161    120.571     -1.410      0.025      0.563
 C31  N34 #34    O35   37   45   32    0     117.717    117.857     -0.140      0.001      1.298
 C31  N34 #34    O36   37   45   32    0     117.839    117.857     -0.018      0.000      1.298
 O35  N34 #34    O36   32   45   32    0     124.443    128.036     -3.593      0.426      1.467

     TOTAL ANGLE STRAIN ENERGY =    20.6837


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C5     2   10   20    0     108.198     -3.346      0.025     -0.064      0.300
 C5   N1 #1      C2    20   10    2    0     108.198     -3.346      0.027     -0.067      0.300
 C2   N1 #1      C7     2   10    3    0     119.716     -0.987      0.025     -0.019      0.300
 C7   N1 #1      C2     3   10    2    0     119.716     -0.987      0.001     -0.001      0.300
 C5   N1 #1      C7    20   10    3    4      93.193     -0.156      0.027     -0.003      0.300
 C7   N1 #1      C5     3   10   20    4      93.193     -0.156      0.001      0.000      0.300
 N1   C2 #2      C3    10    2    2    0     111.893     -8.935      0.025     -0.171      0.300
 C3   C2 #2      N1     2    2   10    0     111.893     -8.935      0.009     -0.061      0.300
 N1   C2 #2      C24   10    2    3    1     121.131      5.433      0.025      0.104      0.300
 C24  C2 #2      N1     3    2   10    1     121.131      5.433      0.023      0.096      0.300
 C3   C2 #2      C24    2    2    3    2     126.970     15.673      0.009      0.055      0.155
 C24  C2 #2      C3     3    2    2    2     126.970     15.673      0.023      0.103      0.112
 C2   C3 #3      C4     2    2    1    0     111.148    -10.993      0.009     -0.051      0.207
 C4   C3 #3      C2     1    2    2    0     111.148    -10.993      0.018     -0.101      0.203
 C2   C3 #3      S9     2    2   17    0     125.527      8.360      0.009      0.057      0.300
 S9   C3 #3      C2    17    2    2    0     125.527      8.360     -0.007     -0.071      0.500
 C4   C3 #3      S9     1    2   17    0     123.268      1.400      0.018      0.019      0.300
 S9   C3 #3      C4    17    2    1    0     123.268      1.400     -0.007     -0.012      0.500
 C3   C4 #4      C5     2    1   20    0     102.236     -5.212      0.018     -0.071      0.300
 C5   C4 #4      C3    20    1    2    0     102.236     -5.212      0.025     -0.097      0.300
 C3   C4 #4      H1     2    1    5    0     111.346      1.054      0.018      0.011      0.234
 H1   C4 #4      C3     5    1    2    0     111.346      1.054      0.002      0.001      0.088
 C3   C4 #4      H2     2    1    5    0     111.007      0.715      0.018      0.008      0.234
 H2   C4 #4      C3     5    1    2    0     111.007      0.715      0.002      0.000      0.088
 C5   C4 #4      H1    20    1    5    0     112.392      1.392      0.025      0.028      0.327
 H1   C4 #4      C5     5    1   20    0     112.392      1.392      0.002      0.001      0.069
 C5   C4 #4      H2    20    1    5    0     110.630     -0.370      0.025     -0.008      0.327
 H2   C4 #4      C5     5    1   20    0     110.630     -0.370      0.002      0.000      0.069
 H1   C4 #4      H2     5    1    5    0     109.117      0.281      0.002      0.000      0.115
 H2   C4 #4      H1     5    1    5    0     109.117      0.281      0.002      0.000      0.115
 N1   C5 #5      C4    10   20    1    0     105.897     -4.160      0.027     -0.083      0.300
 C4   C5 #5      N1     1   20   10    0     105.897     -4.160      0.025     -0.078      0.300
 N1   C5 #5      C6    10   20   30    4      85.994     -0.663      0.027     -0.013      0.300
 C6   C5 #5      N1    30   20   10    4      85.994     -0.663      0.007     -0.004      0.300
 N1   C5 #5      H3    10   20    5    0     111.020     -0.990      0.027     -0.020      0.300
 H3   C5 #5      N1     5   20   10    0     111.020     -0.990      0.005     -0.001      0.100
 C4   C5 #5      C6     1   20   30    0     120.309      5.089      0.025      0.095      0.300
 C6   C5 #5      C4    30   20    1    0     120.309      5.089      0.007      0.028      0.300
 C4   C5 #5      H3     1   20    5    0     113.281     -0.776      0.025     -0.014      0.290
 H3   C5 #5      C4     5   20    1    0     113.281     -0.776      0.005     -0.001      0.098
 C6   C5 #5      H3    30   20    5    0     115.906     -0.132      0.007      0.000      0.123
 H3   C5 #5      C6     5   20   30    0     115.906     -0.132      0.005      0.000      0.108
 C5   C6 #6      C7    20   30    3    9      88.225     -1.732      0.007     -0.010      0.300
 C7   C6 #6      C5     3   30   20    9      88.225     -1.732     -0.006      0.008      0.300
 C5   C6 #6      C8    20   30    2    0     136.747      4.560      0.007      0.025      0.300
 C8   C6 #6      C5     2   30   20    0     136.747      4.560      0.015      0.052      0.300
 C7   C6 #6      C8     3   30    2    2     135.022      6.266     -0.006     -0.028      0.300
 C8   C6 #6      C7     2   30    3    2     135.022      6.266      0.015      0.072      0.300
 N1   C7 #7      C6    10    3   30   10      92.191      1.683      0.001      0.002      0.300
 C6   C7 #7      N1    30    3   10   10      92.191      1.683     -0.006     -0.008      0.300
 N1   C7 #7      O23   10    3    7    0     132.976      5.824      0.001      0.007      0.353
 O23  C7 #7      N1     7    3   10    0     132.976      5.824     -0.010     -0.110      0.771
 C6   C7 #7      O23   30    3    7    2     134.602      5.592     -0.006     -0.025      0.300
 O23  C7 #7      C6     7    3   30    2     134.602      5.592     -0.010     -0.041      0.300
 C6   C8 #8      C17   30    2    1    0     122.542     -2.063      0.015     -0.024      0.300
 C17  C8 #8      C6     1    2   30    0     122.542     -2.063      0.027     -0.043      0.300
 C6   C8 #8      C18   30    2    1    0     124.636      0.031      0.015      0.000      0.300
 C18  C8 #8      C6     1    2   30    0     124.636      0.031      0.035      0.001      0.300
 C17  C8 #8      C18    1    2    1    0     112.821     -5.222      0.027     -0.090      0.250
 C18  C8 #8      C17    1    2    1    0     112.821     -5.222      0.035     -0.116      0.250
 C3   S9 #9      C10    2   17    2    0      99.706      1.805     -0.007     -0.009      0.300
 C10  S9 #9      C3     2   17    2    0      99.706      1.805      0.020      0.027      0.300
 C3   S9 #9      O16    2   17    7    0     104.651     -0.761     -0.007      0.004      0.300
 O16  S9 #9      C3     7   17    2    0     104.651     -0.761      0.000      0.000      0.300
 C10  S9 #9      O16    2   17    7    0     105.863      0.451      0.020      0.007      0.300
 O16  S9 #9      C10    7   17    2    0     105.863      0.451      0.000      0.000      0.300
 S9   C10 #10    C11   17    2    2    0     119.629      2.462      0.020      0.062      0.500
 C11  C10 #10    S9     2    2   17    0     119.629      2.462      0.006      0.012      0.300
 S9   C10 #10    H4    17    2    5    0     119.203     -4.797      0.020     -0.085      0.350
 H4   C10 #10    S9     5    2   17    0     119.203     -4.797      0.001     -0.001      0.050
 C11  C10 #10    H4     2    2    5    0     121.165      0.161      0.006      0.001      0.207
 H4   C10 #10    C11    5    2    2    0     121.165      0.161      0.001      0.000      0.157
 C10  C11 #11    N12    2    2   10    0     122.493      1.665      0.006      0.008      0.300
 N12  C11 #11    C10   10    2    2    0     122.493      1.665      0.012      0.016      0.300
 C10  C11 #11    H5     2    2    5    0     121.686      0.682      0.006      0.002      0.207
 H5   C11 #11    C10    5    2    2    0     121.686      0.682      0.007      0.002      0.157
 N12  C11 #11    H5    10    2    5    0     115.822      0.963      0.012      0.009      0.300
 H5   C11 #11    N12    5    2   10    0     115.822      0.963      0.007      0.002      0.100
 C11  N12 #12    C13    2   10    3    0     122.915      2.212      0.012      0.021      0.300
 C13  N12 #12    C11    3   10    2    0     122.915      2.212      0.015      0.025      0.300
 C11  N12 #12    H6     2   10   28    0     118.622      0.069      0.012      0.001      0.300
 H6   N12 #12    C11   28   10    2    0     118.622      0.069     -0.002      0.000      0.100
 C13  N12 #12    H6     3   10   28    0     118.463     -1.814      0.015     -0.009      0.137
 H6   N12 #12    C13   28   10    3    0     118.463     -1.814     -0.002      0.001      0.066
 N12  C13 #13    O14   10    3    7    0     124.573     -2.579      0.015     -0.034      0.353
 O14  C13 #13    N12    7    3   10    0     124.573     -2.579      0.006     -0.029      0.771
 N12  C13 #13    C15   10    3    1    0     113.602      0.867      0.015      0.024      0.732
 C15  C13 #13    N12    1    3   10    0     113.602      0.867      0.014      0.007      0.223
 O14  C13 #13    C15    7    3    1    0     121.797     -2.613      0.006     -0.032      0.856
 C15  C13 #13    O14    1    3    7    0     121.797     -2.613      0.014     -0.014      0.154
 C13  C15 #15    H7     3    1    5    0     111.504      3.119      0.014      0.017      0.157
 H7   C15 #15    C13    5    1    3    0     111.504      3.119      0.001      0.000      0.115
 C13  C15 #15    H8     3    1    5    0     109.154      0.769      0.014      0.004      0.157
 H8   C15 #15    C13    5    1    3    0     109.154      0.769      0.000      0.000      0.115
 C13  C15 #15    H9     3    1    5    0     109.140      0.755      0.014      0.004      0.157
 H9   C15 #15    C13    5    1    3    0     109.140      0.755      0.001      0.000      0.115
 H7   C15 #15    H8     5    1    5    0     109.260      0.424      0.001      0.000      0.115
 H8   C15 #15    H7     5    1    5    0     109.260      0.424      0.000      0.000      0.115
 H7   C15 #15    H9     5    1    5    0     108.065     -0.771      0.001      0.000      0.115
 H9   C15 #15    H7     5    1    5    0     108.065     -0.771      0.001      0.000      0.115
 H8   C15 #15    H9     5    1    5    0     109.696      0.860      0.000      0.000      0.115
 H9   C15 #15    H8     5    1    5    0     109.696      0.860      0.001      0.000      0.115
 C8   C17 #17    H10    2    1    5    0     110.150     -0.142      0.027     -0.002      0.234
 H10  C17 #17    C8     5    1    2    0     110.150     -0.142      0.002      0.000      0.088
 C8   C17 #17    H11    2    1    5    0     112.813      2.521      0.027      0.041      0.234
 H11  C17 #17    C8     5    1    2    0     112.813      2.521      0.000      0.000      0.088
 C8   C17 #17    H12    2    1    5    0     110.171     -0.121      0.027     -0.002      0.234
 H12  C17 #17    C8     5    1    2    0     110.171     -0.121      0.002      0.000      0.088
 H10  C17 #17    H11    5    1    5    0     107.484     -1.352      0.002     -0.001      0.115
 H11  C17 #17    H10    5    1    5    0     107.484     -1.352      0.000      0.000      0.115
 H10  C17 #17    H12    5    1    5    0     108.449     -0.387      0.002      0.000      0.115
 H12  C17 #17    H10    5    1    5    0     108.449     -0.387      0.002      0.000      0.115
 H11  C17 #17    H12    5    1    5    0     107.629     -1.207      0.000      0.000      0.115
 H12  C17 #17    H11    5    1    5    0     107.629     -1.207      0.002     -0.001      0.115
 C8   C18 #18    O19    2    1    6    0     110.979      2.280      0.035      0.037      0.183
 O19  C18 #18    C8     6    1    2    0     110.979      2.280      0.013      0.030      0.387
 C8   C18 #18    H13    2    1    5    0     108.972     -1.320      0.035     -0.028      0.234
 H13  C18 #18    C8     5    1    2    0     108.972     -1.320      0.004     -0.001      0.088
 C8   C18 #18    H14    2    1    5    0     108.932     -1.360      0.035     -0.028      0.234
 H14  C18 #18    C8     5    1    2    0     108.932     -1.360      0.004     -0.001      0.088
 O19  C18 #18    H13    6    1    5    0     109.269      0.692      0.013      0.010      0.436
 H13  C18 #18    O19    5    1    6    0     109.269      0.692      0.004      0.000      0.013
 O19  C18 #18    H14    6    1    5    0     109.028      0.451      0.013      0.007      0.436
 H14  C18 #18    O19    5    1    6    0     109.028      0.451      0.004      0.000      0.013
 H13  C18 #18    H14    5    1    5    0     109.646      0.810      0.004      0.001      0.115
 H14  C18 #18    H13    5    1    5    0     109.646      0.810      0.004      0.001      0.115
 C18  O19 #19    C20    1    6    3    0     113.599      5.544      0.013     -0.028     -0.153
 C20  O19 #19    C18    3    6    1    0     113.599      5.544      0.006      0.022      0.252
 O19  C20 #20    O21    6    3    7    0     125.362      0.937      0.006      0.007      0.494
 O21  C20 #20    O19    7    3    6    0     125.362      0.937      0.000      0.000      0.578
 O19  C20 #20    C22    6    3    1    0     109.971      0.255      0.006      0.003      0.732
 C22  C20 #20    O19    1    3    6    0     109.971      0.255      0.006      0.001      0.338
 O21  C20 #20    C22    7    3    1    0     124.666      0.256      0.000      0.000      0.856
 C22  C20 #20    O21    1    3    7    0     124.666      0.256      0.006      0.001      0.154
 C20  C22 #22    H15    3    1    5    0     109.812      1.427      0.006      0.003      0.157
 H15  C22 #22    C20    5    1    3    0     109.812      1.427      0.000      0.000      0.115
 C20  C22 #22    H16    3    1    5    0     109.364      0.979      0.006      0.002      0.157
 H16  C22 #22    C20    5    1    3    0     109.364      0.979      0.001      0.000      0.115
 C20  C22 #22    H17    3    1    5    0     109.787      1.402      0.006      0.003      0.157
 H17  C22 #22    C20    5    1    3    0     109.787      1.402      0.000      0.000      0.115
 H15  C22 #22    H16    5    1    5    0     108.585     -0.251      0.000      0.000      0.115
 H16  C22 #22    H15    5    1    5    0     108.585     -0.251      0.001      0.000      0.115
 H15  C22 #22    H17    5    1    5    0     110.603      1.767      0.000      0.000      0.115
 H17  C22 #22    H15    5    1    5    0     110.603      1.767      0.000      0.000      0.115
 H16  C22 #22    H17    5    1    5    0     108.658     -0.178      0.001      0.000      0.115
 H17  C22 #22    H16    5    1    5    0     108.658     -0.178      0.000      0.000      0.115
 C2   C24 #24    O25    2    3    7    1     124.376      1.753      0.023      0.022      0.214
 O25  C24 #24    C2     7    3    2    1     124.376      1.753      0.000      0.001      0.794
 C2   C24 #24    O26    2    3    6    1     110.068      3.558      0.023      0.090      0.429
 O26  C24 #24    C2     6    3    2    1     110.068      3.558      0.000      0.002      0.473
 O25  C24 #24    O26    7    3    6    0     125.533      1.108      0.000      0.000      0.578
 O26  C24 #24    O25    6    3    7    0     125.533      1.108      0.000      0.001      0.494
 C24  O26 #26    C27    3    6    1    0     115.634      7.579      0.000      0.002      0.252
 C27  O26 #26    C24    1    6    3    0     115.634      7.579      0.014     -0.041     -0.153
 O26  C27 #27    C28    6    1   37    0     110.862      2.884      0.014      0.032      0.310
 C28  C27 #27    O26   37    1    6    0     110.862      2.884      0.024      0.028      0.160
 O26  C27 #27    H18    6    1    5    0     107.472     -1.105      0.014     -0.017      0.436
 H18  C27 #27    O26    5    1    6    0     107.472     -1.105      0.003      0.000      0.013
 O26  C27 #27    H19    6    1    5    0     110.935      2.358      0.014      0.037      0.436
 H19  C27 #27    O26    5    1    6    0     110.935      2.358      0.004      0.000      0.013
 C28  C27 #27    H18   37    1    5    0     108.762     -0.729      0.024     -0.013      0.287
 H18  C27 #27    C28    5    1   37    0     108.762     -0.729      0.003      0.000      0.074
 C28  C27 #27    H19   37    1    5    0     112.243      2.752      0.024      0.047      0.287
 H19  C27 #27    C28    5    1   37    0     112.243      2.752      0.004      0.002      0.074
 H18  C27 #27    H19    5    1    5    0     106.326     -2.510      0.003     -0.002      0.115
 H19  C27 #27    H18    5    1    5    0     106.326     -2.510      0.004     -0.003      0.115
 C27  C28 #28    C29    1   37   37    0     120.522      0.103      0.024      0.003      0.485
 C29  C28 #28    C27   37   37    1    0     120.522      0.103      0.029      0.002      0.311
 C27  C28 #28    C33    1   37   37    0     120.281     -0.138      0.024     -0.004      0.485
 C33  C28 #28    C27   37   37    1    0     120.281     -0.138      0.030     -0.003      0.311
 C29  C28 #28    C33   37   37   37    0     119.197     -0.780      0.029      0.023     -0.411
 C33  C28 #28    C29   37   37   37    0     119.197     -0.780      0.030      0.024     -0.411
 C28  C29 #29    C30   37   37   37    0     120.546      0.569      0.029     -0.017     -0.411
 C30  C29 #29    C28   37   37   37    0     120.546      0.569      0.023     -0.014     -0.411
 C28  C29 #29    H22   37   37    5    0     120.340     -0.231      0.029     -0.004      0.250
 H22  C29 #29    C28    5   37   37    0     120.340     -0.231      0.005     -0.001      0.279
 C30  C29 #29    H22   37   37    5    0     119.110     -1.461      0.023     -0.021      0.250
 H22  C29 #29    C30    5   37   37    0     119.110     -1.461      0.005     -0.005      0.279
 C29  C30 #30    C31   37   37   37    0     119.565     -0.412      0.023      0.010     -0.411
 C31  C30 #30    C29   37   37   37    0     119.565     -0.412      0.027      0.011     -0.411
 C29  C30 #30    H23   37   37    5    0     119.124     -1.447      0.023     -0.021      0.250
 H23  C30 #30    C29    5   37   37    0     119.124     -1.447      0.004     -0.004      0.279
 C31  C30 #30    H23   37   37    5    0     121.310      0.739      0.027      0.012      0.250
 H23  C30 #30    C31    5   37   37    0     121.310      0.739      0.004      0.002      0.279
 C30  C31 #31    C32   37   37   37    0     120.544      0.567      0.027     -0.016     -0.411
 C32  C31 #31    C30   37   37   37    0     120.544      0.567      0.025     -0.015     -0.411
 C30  C31 #31    N34   37   37   45    0     119.710      7.373      0.027      0.148      0.300
 N34  C31 #31    C30   45   37   37    0     119.710      7.373      0.037      0.204      0.300
 C32  C31 #31    N34   37   37   45    0     119.745      7.408      0.025      0.142      0.300
 N34  C31 #31    C32   45   37   37    0     119.745      7.408      0.037      0.205      0.300
 C31  C32 #32    C33   37   37   37    0     119.437     -0.540      0.025      0.014     -0.411
 C33  C32 #32    C31   37   37   37    0     119.437     -0.540      0.023      0.013     -0.411
 C31  C32 #32    H20   37   37    5    0     121.544      0.973      0.025      0.016      0.250
 H20  C32 #32    C31    5   37   37    0     121.544      0.973      0.004      0.003      0.279
 C33  C32 #32    H20   37   37    5    0     119.018     -1.553      0.023     -0.022      0.250
 H20  C32 #32    C33    5   37   37    0     119.018     -1.553      0.004     -0.004      0.279
 C28  C33 #33    C32   37   37   37    0     120.710      0.733      0.030     -0.022     -0.411
 C32  C33 #33    C28   37   37   37    0     120.710      0.733      0.023     -0.017     -0.411
 C28  C33 #33    H21   37   37    5    0     120.119     -0.452      0.030     -0.008      0.250
 H21  C33 #33    C28    5   37   37    0     120.119     -0.452      0.006     -0.002      0.279
 C32  C33 #33    H21   37   37    5    0     119.161     -1.410      0.023     -0.020      0.250
 H21  C33 #33    C32    5   37   37    0     119.161     -1.410      0.006     -0.006      0.279
 C31  N34 #34    O35   37   45   32    0     117.717     -0.140      0.037     -0.004      0.300
 O35  N34 #34    C31   32   45   37    0     117.717     -0.140      0.007     -0.001      0.300
 C31  N34 #34    O36   37   45   32    0     117.839     -0.018      0.037      0.000      0.300
 O36  N34 #34    C31   32   45   37    0     117.839     -0.018      0.006      0.000      0.300
 O35  N34 #34    O36   32   45   32    0     124.443     -3.593      0.007     -0.018      0.300
 O36  N34 #34    O35   32   45   32    0     124.443     -3.593      0.006     -0.017      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1364


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C5   C7 #7          2 10 20  3        57.114      -1.430     -0.020
 C2   N1   C7   C5 #5          2 10  3 20       -66.714      -1.951     -0.020
 C5   N1   C7   C2 #2         20 10  3  2        53.034      -1.233     -0.020
 N1   C2   C3   C24 #24       10  2  2  3        -0.702       0.000      0.020
 N1   C2   C24  C3 #3         10  2  3  2         0.760       0.000      0.020
 C3   C2   C24  N1 #1          2  2  3 10        -0.815       0.000      0.020
 C2   C3   C4   S9 #9          2  2  1 17        -2.174       0.002      0.020
 C2   C3   S9   C4 #4          2  2 17  1         2.492       0.003      0.020
 C4   C3   S9   C2 #2          1  2 17  2        -2.425       0.003      0.020
 C5   C6   C7   C8 #8         20 30  3  2        -0.574       0.000      0.010
 C5   C6   C8   C7 #7         20 30  2  3         0.837       0.000      0.010
 C7   C6   C8   C5 #5          3 30  2 20        -0.812       0.000      0.010
 N1   C7   C6   O23 #23       10  3 30  7         3.716       0.035      0.116
 N1   C7   O23  C6 #6         10  3  7 30        -5.078       0.066      0.116
 C6   C7   O23  N1 #1         30  3  7 10         5.219       0.069      0.116
 C6   C8   C17  C18 #18       30  2  1  1         0.000       0.000      0.030
 C6   C8   C18  C17 #17       30  2  1  1         0.000       0.000      0.030
 C17  C8   C18  C6 #6          1  2  1 30         0.000       0.000      0.030
 C3   S9   C10  O16 #16        2 17  2  7       -65.900       0.000      0.000
 C3   S9   O16  C10 #10        2 17  7  2        68.436       0.000      0.000
 C10  S9   O16  C3 #3          2 17  7  2       -69.291       0.000      0.000
 S9   C10  C11  H4 #40        17  2  2  5         0.570       0.000      0.020
 S9   C10  H4   C11 #11       17  2  5  2        -0.568       0.000      0.020
 C11  C10  H4   S9 #9          2  2  5 17         0.579       0.000      0.020
 C10  C11  N12  H5 #41         2  2 10  5        -0.128       0.000      0.020
 C10  C11  H5   N12 #12        2  2  5 10         0.127       0.000      0.020
 N12  C11  H5   C10 #10       10  2  5  2        -0.120       0.000      0.020
 C11  N12  C13  H6 #42         2 10  3 28         0.295       0.000     -0.020
 C11  N12  H6   C13 #13        2 10 28  3        -0.282       0.000     -0.020
 C13  N12  H6   C11 #11        3 10 28  2         0.281       0.000     -0.020
 N12  C13  O14  C15 #15       10  3  7  1         1.736       0.009      0.129
 N12  C13  C15  O14 #14       10  3  1  7        -1.560       0.007      0.129
 O14  C13  C15  N12 #12        7  3  1 10         1.682       0.008      0.129
 O19  C20  O21  C22 #22        6  3  7  1        -0.068       0.000      0.141
 O19  C20  C22  O21 #21        6  3  1  7         0.059       0.000      0.141
 O21  C20  C22  O19 #19        7  3  1  6        -0.067       0.000      0.141
 C2   C24  O25  O26 #26        2  3  7  6         1.577       0.007      0.127
 C2   C24  O26  O25 #25        2  3  6  7        -1.386       0.005      0.127
 O25  C24  O26  C2 #2          7  3  6  2         1.600       0.007      0.127
 C27  C28  C29  C33 #33        1 37 37 37        -0.063       0.000      0.040
 C27  C28  C33  C29 #29        1 37 37 37         0.063       0.000      0.040
 C29  C28  C33  C27 #27       37 37 37  1        -0.062       0.000      0.040
 C28  C29  C30  H22 #58       37 37 37  5         0.672       0.000      0.015
 C28  C29  H22  C30 #30       37 37  5 37        -0.671       0.000      0.015
 C30  C29  H22  C28 #28       37 37  5 37         0.663       0.000      0.015
 C29  C30  C31  H23 #59       37 37 37  5         0.287       0.000      0.015
 C29  C30  H23  C31 #31       37 37  5 37        -0.286       0.000      0.015
 C31  C30  H23  C29 #29       37 37  5 37         0.292       0.000      0.015
 C30  C31  C32  N34 #34       37 37 37 45         0.096       0.000      0.035
 C30  C31  N34  C32 #32       37 37 45 37        -0.095       0.000      0.035
 C32  C31  N34  C30 #30       37 37 45 37         0.095       0.000      0.035
 C31  C32  C33  H20 #56       37 37 37  5         0.430       0.000      0.015
 C31  C32  H20  C33 #33       37 37  5 37        -0.439       0.000      0.015
 C33  C32  H20  C31 #31       37 37  5 37         0.428       0.000      0.015
 C28  C33  C32  H21 #57       37 37 37  5        -1.001       0.000      0.015
 C28  C33  H21  C32 #32       37 37  5 37         0.995       0.000      0.015
 C32  C33  H21  C28 #28       37 37  5 37        -0.985       0.000      0.015
 C31  N34  O35  O36 #36       37 45 32 32         0.220       0.000      0.150
 C31  N34  O36  O35 #35       37 45 32 32        -0.220       0.000      0.150
 O35  N34  O36  C31 #31       32 45 32 37         0.236       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -4.3909


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C4       10   2   2   1     5       1.849     0.012   0.000  12.000   0.000
 N1   C2 #2      C3 #3      S9       10   2   2  17     0     179.177     0.002   0.000  12.000   0.000
 N1   C2 #2      C24 #24    O25      10   2   3   7     1    -178.175     0.003   0.000   2.500   0.000
 N1   C2 #2      C24 #24    O26      10   2   3   6     1       3.504     0.009   0.000   2.500   0.000
 N1   C5 #5      C4 #4      C3       10  20   1   2     5       7.694     0.336   0.000   0.000   0.350
 N1   C5 #5      C4 #4      H1       10  20   1   5     0    -111.790     0.334   0.000   0.000   0.350
 N1   C5 #5      C4 #4      H2       10  20   1   5     0     125.962     0.342   0.000   0.000   0.350
 N1   C5 #5      C6 #6      C7       10  20  30   3     4       4.484     0.000   0.000   0.000   0.000
 N1   C5 #5      C6 #6      C8       10  20  30   2     0    -176.354     0.000   0.000   0.000   0.000
 N1   C7 #7      C6 #6      C5       10   3  30  20     4      -4.844     0.013   0.000   1.800   0.000
 N1   C7 #7      C6 #6      C8       10   3  30   2     1     175.969     0.009   0.000   1.800   0.000
 C2   N1 #1      C5 #5      C4        2  10  20   1     5      -7.145     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #5      C6        2  10  20  30     0    -127.548     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #5      H3        2  10  20   5     0     116.202     0.000   0.000   0.000   0.000
 C2   N1 #1      C7 #7      C6        2  10   3  30     2     118.031     4.675   0.000   6.000   0.000
 C2   N1 #1      C7 #7      O23       2  10   3   7     0     -56.887     4.209   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C5        2   2   1  20     5      -6.064    -0.634   0.000   0.000  -0.650
 C2   C3 #3      C4 #4      H1        2   2   1   5     0     114.152    -0.716   0.501  -0.410  -0.535
 C2   C3 #3      C4 #4      H2        2   2   1   5     0    -124.064    -0.700   0.501  -0.410  -0.535
 C2   C3 #3      S9 #9      C10       2   2  17   2     0      74.126     1.317   0.000   1.423   0.000
 C2   C3 #3      S9 #9      O16       2   2  17   7     0    -176.524     0.005   0.000   1.423   0.000
 C2   C24 #24    O26 #26    C27       2   3   6   1     2    -176.732     0.018   0.000   5.500   0.000
 C3   C2 #2      N1 #1      C5        2   2  10  20     0       3.482     0.022   0.000   6.000   0.000
 C3   C2 #2      N1 #1      C7        2   2  10   3     0    -101.299     5.770   0.000   6.000   0.000
 C3   C2 #2      C24 #24    O25       2   2   3   7     1       0.873     0.362   0.362   1.978   0.000
 C3   C2 #2      C24 #24    O26       2   2   3   6     1    -177.448     0.003  -0.143   1.466   0.000
 C3   C4 #4      C5 #5      C6        2   1  20  30     0     102.419     0.281   0.000   0.000   0.350
 C3   C4 #4      C5 #5      H3        2   1  20   5     0    -114.215     0.342   0.000   0.000   0.350
 C3   S9 #9      C10 #10    C11       2  17   2   2     0      71.975     1.287   0.000   1.423   0.000
 C3   S9 #9      C10 #10    H4        2  17   2   5     0    -107.371     1.296   0.000   1.423   0.000
 C4   C3 #3      C2 #2      C24       1   2   2   3     0    -177.273     0.027   0.000  12.000   0.000
 C4   C3 #3      S9 #9      C10       1   2  17   2     0    -108.855     1.274   0.000   1.423   0.000
 C4   C3 #3      S9 #9      O16       1   2  17   7     0       0.495     0.000   0.000   1.423   0.000
 C4   C5 #5      N1 #1      C7        1  20  10   3     0     115.603     0.000   0.000   0.000   0.000
 C4   C5 #5      C6 #6      C7        1  20  30   3     2    -101.605     0.000   0.000   0.000   0.000
 C4   C5 #5      C6 #6      C8        1  20  30   2     0      77.557     0.000   0.000   0.000   0.000
 C5   N1 #1      C2 #2      C24      20  10   2   3     2    -177.337     0.013   0.000   6.000   0.000
 C5   N1 #1      C7 #7      C6       20  10   3  30     4       4.953     0.045   0.000   6.000   0.000
 C5   N1 #1      C7 #7      O23      20  10   3   7     0    -169.965     0.182   0.000   6.000   0.000
 C5   C4 #4      C3 #3      S9       20   1   2  17     0     176.537     0.000   0.000   0.000   0.000
 C5   C6 #6      C7 #7      O23      20  30   3   7     1     169.934     0.055   0.000   1.800   0.000
 C5   C6 #6      C8 #8      C17      20  30   2   1     0    -179.859     0.000   0.000  12.000   0.000
 C5   C6 #6      C8 #8      C18      20  30   2   1     0       0.183     0.000   0.000  12.000   0.000
 C6   C5 #5      N1 #1      C7       30  20  10   3     4      -4.800     0.000   0.000   0.000   0.000
 C6   C5 #5      C4 #4      H1       30  20   1   5     0     -17.066     0.285   0.000   0.000   0.350
 C6   C5 #5      C4 #4      H2       30  20   1   5     0    -139.314     0.268   0.000   0.000   0.350
 C6   C8 #8      C17 #17    H10      30   2   1   5     0    -121.241    -0.649   0.000   0.000  -0.650
 C6   C8 #8      C17 #17    H11      30   2   1   5     0      -1.139    -0.649   0.000   0.000  -0.650
 C6   C8 #8      C17 #17    H12      30   2   1   5     0     119.162    -0.650   0.000   0.000  -0.650
 C6   C8 #8      C18 #18    O19      30   2   1   6     0      -2.619    -0.647   0.000   0.000  -0.650
 C6   C8 #8      C18 #18    H13      30   2   1   5     0     117.749    -0.648   0.000   0.000  -0.650
 C6   C8 #8      C18 #18    H14      30   2   1   5     0    -122.663    -0.647   0.000   0.000  -0.650
 C7   N1 #1      C2 #2      C24       3  10   2   3     2      77.881     5.736   0.000   6.000   0.000
 C7   N1 #1      C5 #5      H3        3  10  20   5     0    -121.050     0.000   0.000   0.000   0.000
 C7   C6 #6      C5 #5      H3        3  30  20   5     2     115.937     0.000   0.000   0.000   0.000
 C7   C6 #6      C8 #8      C17       3  30   2   1     0      -1.044     0.004   0.000  12.000   0.000
 C7   C6 #6      C8 #8      C18       3  30   2   1     0     178.998     0.004   0.000  12.000   0.000
 C8   C6 #6      C5 #5      H3        2  30  20   5     0     -64.901     0.000   0.000   0.000   0.000
 C8   C6 #6      C7 #7      O23       2  30   3   7     1      -9.254     0.047   0.000   1.800   0.000
 C8   C18 #18    O19 #19    C20       2   1   6   3     0    -179.451     0.000   0.000   0.000   0.200
 S9   C3 #3      C2 #2      C24      17   2   2   3     0       0.056     0.000   0.000  12.000   0.000
 S9   C3 #3      C4 #4      H1       17   2   1   5     0     -63.248     0.000   0.000   0.000   0.000
 S9   C3 #3      C4 #4      H2       17   2   1   5     0      58.537     0.000   0.000   0.000   0.000
 S9   C10 #10    C11 #11    N12      17   2   2  10     0    -179.250     0.002   0.000  12.000   0.000
 S9   C10 #10    C11 #11    H5       17   2   2   5     0       0.599     0.001   0.000  12.000   0.000
 C10  C11 #11    N12 #12    C13       2   2  10   3     0     176.412     0.023   0.000   6.000   0.000
 C10  C11 #11    N12 #12    H6        2   2  10  28     0      -3.252     0.019   0.000   6.000   0.000
 C11  C10 #10    S9 #9      O16       2   2  17   7     0     -36.408     0.501   0.000   1.423   0.000
 C11  N12 #12    C13 #13    O14       2  10   3   7     0      -3.739     0.026   0.000   6.000   0.000
 C11  N12 #12    C13 #13    C15       2  10   3   1     0     178.155     0.006   0.000   6.000   0.000
 N12  C11 #11    C10 #10    H4       10   2   2   5     0       0.083     0.000   0.000  12.000   0.000
 N12  C13 #13    C15 #15    H7       10   3   1   5     0     -22.811    -0.232  -0.412   0.693   0.087
 N12  C13 #13    C15 #15    H8       10   3   1   5     0      97.997     0.563  -0.412   0.693   0.087
 N12  C13 #13    C15 #15    H9       10   3   1   5     0    -142.122     0.279  -0.412   0.693   0.087
 C13  N12 #12    C11 #11    H5        3  10   2   5     0      -3.446     0.022   0.000   6.000   0.000
 O14  C13 #13    N12 #12    H6        7   3  10  28     0     175.926     0.022   1.435   4.975  -0.454
 O14  C13 #13    C15 #15    H7        7   3   1   5     0     159.024    -0.075   0.659  -1.407   0.308
 O14  C13 #13    C15 #15    H8        7   3   1   5     0     -80.168    -0.902   0.659  -1.407   0.308
 O14  C13 #13    C15 #15    H9        7   3   1   5     0      39.713     0.088   0.659  -1.407   0.308
 C15  C13 #13    N12 #12    H6        1   3  10  28     0      -2.180     1.052  -0.294   5.805   1.342
 O16  S9 #9      C10 #10    H4        7  17   2   5     0     144.245     0.486   0.000   1.423   0.000
 C17  C8 #8      C18 #18    O19       1   2   1   6     0     177.420     0.002  -0.467   0.000   0.490
 C17  C8 #8      C18 #18    H13       1   2   1   5     0     -62.213    -0.143   0.000  -0.184   0.220
 C17  C8 #8      C18 #18    H14       1   2   1   5     0      57.376    -0.129   0.000  -0.184   0.220
 C18  C8 #8      C17 #17    H10       1   2   1   5     0      58.722    -0.134   0.000  -0.184   0.220
 C18  C8 #8      C17 #17    H11       1   2   1   5     0     178.823     0.000   0.000  -0.184   0.220
 C18  C8 #8      C17 #17    H12       1   2   1   5     0     -60.876    -0.140   0.000  -0.184   0.220
 C18  O19 #19    C20 #20    O21       1   6   3   7     0      -0.948    -0.251   0.682   7.184  -0.935
 C18  O19 #19    C20 #20    C22       1   6   3   1     0     178.980     0.002  -1.244   5.482   0.365
 O19  C20 #20    C22 #22    H15       6   3   1   5     0      60.069    -0.469   0.000  -0.624   0.330
 O19  C20 #20    C22 #22    H16       6   3   1   5     0     179.127     0.000   0.000  -0.624   0.330
 O19  C20 #20    C22 #22    H17       6   3   1   5     0     -61.741    -0.483   0.000  -0.624   0.330
 C20  O19 #19    C18 #18    H13       3   6   1   5     0      60.357     0.427   0.572   0.000  -0.304
 C20  O19 #19    C18 #18    H14       3   6   1   5     0     -59.464     0.431   0.572   0.000  -0.304
 O21  C20 #20    C22 #22    H15       7   3   1   5     0    -120.002    -0.582   0.659  -1.407   0.308
 O21  C20 #20    C22 #22    H16       7   3   1   5     0      -0.944     0.966   0.659  -1.407   0.308
 O21  C20 #20    C22 #22    H17       7   3   1   5     0     118.188    -0.612   0.659  -1.407   0.308
 C24  O26 #26    C27 #27    C28       3   6   1  37     0      83.455     0.066   0.000   0.000   0.200
 C24  O26 #26    C27 #27    H18       3   6   1   5     0    -157.807    -0.070   0.572   0.000  -0.304
 C24  O26 #26    C27 #27    H19       3   6   1   5     0     -41.962     0.436   0.572   0.000  -0.304
 O25  C24 #24    O26 #26    C27       7   3   6   1     0       4.971    -0.185   0.682   7.184  -0.935
 O26  C27 #27    C28 #28    C29       6   1  37  37     0    -123.738     0.149   0.000   0.000   0.150
 O26  C27 #27    C28 #28    C33       6   1  37  37     0      56.190     0.001   0.000   0.000   0.150
 C27  C28 #28    C29 #29    C30       1  37  37  37     0     179.930     0.000   0.000   7.000   0.000
 C27  C28 #28    C29 #29    H22       1  37  37   5     0       0.708     0.001   0.000   7.000   0.000
 C27  C28 #28    C33 #33    C32       1  37  37  37     0    -179.835     0.000   0.000   7.000   0.000
 C27  C28 #28    C33 #33    H21       1  37  37   5     0      -0.992     0.002   0.000   7.000   0.000
 C28  C29 #29    C30 #30    C31      37  37  37  37     0      -0.035     0.000   0.000   7.000   0.000
 C28  C29 #29    C30 #30    H23      37  37  37   5     0    -179.707     0.000   0.000   7.000   0.000
 C28  C33 #33    C32 #32    C31      37  37  37  37     0      -0.153     0.000   0.000   7.000   0.000
 C28  C33 #33    C32 #32    H20      37  37  37   5     0     179.356     0.001   0.000   7.000   0.000
 C29  C28 #28    C27 #27    H18      37  37   1   5     0     118.307     0.065   0.000  -0.420   0.391
 C29  C28 #28    C27 #27    H19      37  37   1   5     0       0.941     0.391   0.000  -0.420   0.391
 C29  C28 #28    C33 #33    C32      37  37  37  37     0       0.093     0.000   0.000   7.000   0.000
 C29  C28 #28    C33 #33    H21      37  37  37   5     0     178.936     0.002   0.000   7.000   0.000
 C29  C30 #30    C31 #31    C32      37  37  37  37     0      -0.025     0.000   0.000   7.000   0.000
 C29  C30 #30    C31 #31    N34      37  37  37  45     0    -179.915     0.000   0.000   7.000   0.000
 C30  C29 #29    C28 #28    C33      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C30  C31 #31    C32 #32    C33      37  37  37  37     0       0.118     0.000   0.000   7.000   0.000
 C30  C31 #31    C32 #32    H20      37  37  37   5     0    -179.377     0.001   0.000   7.000   0.000
 C30  C31 #31    N34 #34    O35      37  37  45  32     0       1.124     0.001   0.000   1.800   0.000
 C30  C31 #31    N34 #34    O36      37  37  45  32     0    -178.626     0.001   0.000   1.800   0.000
 C31  C30 #30    C29 #29    H22      37  37  37   5     0     179.195     0.001   0.000   7.000   0.000
 C31  C32 #32    C33 #33    H21      37  37  37   5     0    -179.007     0.002   0.000   7.000   0.000
 C32  C31 #31    C30 #30    H23      37  37  37   5     0     179.639     0.000   0.000   7.000   0.000
 C32  C31 #31    N34 #34    O35      37  37  45  32     0    -178.766     0.001   0.000   1.800   0.000
 C32  C31 #31    N34 #34    O36      37  37  45  32     0       1.483     0.001   0.000   1.800   0.000
 C33  C28 #28    C27 #27    H18      37  37   1   5     0     -61.766    -0.325   0.000  -0.420   0.391
 C33  C28 #28    C27 #27    H19      37  37   1   5     0    -179.131     0.000   0.000  -0.420   0.391
 C33  C28 #28    C29 #29    H22      37  37  37   5     0    -179.220     0.001   0.000   7.000   0.000
 C33  C32 #32    C31 #31    N34      37  37  37  45     0    -179.992     0.000   0.000   7.000   0.000
 N34  C31 #31    C30 #30    H23      45  37  37   5     0      -0.251     0.000   0.000   7.000   0.000
 N34  C31 #31    C32 #32    H20      45  37  37   5     0       0.513     0.001   0.000   7.000   0.000
 H1   C4 #4      C5 #5      H3        5   1  20   5     0     126.301     0.335   0.000   0.000   0.344
 H2   C4 #4      C5 #5      H3        5   1  20   5     0       4.053     0.340   0.000   0.000   0.344
 H4   C10 #10    C11 #11    H5        5   2   2   5     0     179.933     0.000   0.000  12.000   0.000
 H5   C11 #11    N12 #12    H6        5   2  10  28     0     176.890     0.018   0.000   6.000   0.000
 H20  C32 #32    C33 #33    H21       5  37  37   5     0       0.502     0.001   0.000   7.000   0.000
 H22  C29 #29    C30 #30    H23       5  37  37   5     0      -0.476     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    24.6512


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     9.788    48.184   117.615   -69.431   -41.403     3.008

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C6 #6      C2 #2       3.118    1.180    2.102   -0.922   -2.328  4.193  0.068 
 C6 #6      C3 #3       3.391    0.332    0.870   -0.538    1.428  4.193  0.068 
 C7 #7      C3 #3       3.184    0.629    1.313   -0.684   -4.438  4.095  0.067 
 C7 #7      C4 #4       3.112    0.543    1.192   -0.648    7.631  3.961  0.068 
 C8 #8      N1 #1       3.388    0.168    0.605   -0.437    7.004  4.055  0.068 
 C8 #8      C2 #2       4.422   -0.062    0.034   -0.096   -2.248  4.193  0.068 
 C8 #8      C3 #3       4.544   -0.056    0.024   -0.080    1.458  4.193  0.068 
 C8 #8      C4 #4       3.569    0.027    0.343   -0.316   -2.334  4.075  0.067 
 S9 #9      N1 #1       3.969   -0.129    0.197   -0.326   -9.474  4.092  0.133 
 S9 #9      C5 #5       4.077   -0.131    0.146   -0.277    8.500  4.111  0.131 
 S9 #9      C6 #6       5.065   -0.069    0.012   -0.082   -6.045  4.225  0.135 
 S9 #9      C7 #7       4.822   -0.078    0.017   -0.095   18.538  4.130  0.132 
 C10 #10    N1 #1       4.544   -0.049    0.015   -0.064    2.677  4.055  0.068 
 C10 #10    C2 #2       3.373    0.367    0.924   -0.557   -0.844  4.193  0.068 
 C10 #10    C4 #4       3.807   -0.051    0.157   -0.208   -0.839  4.075  0.067 
 C11 #11    C2 #2       4.025   -0.063    0.114   -0.177   -0.412  4.193  0.068 
 C11 #11    C3 #3       3.273    0.601    1.277   -0.676    0.253  4.193  0.068 
 C11 #11    C4 #4       3.918   -0.062    0.110   -0.172   -0.474  4.075  0.067 
 N12 #12    C3 #3       4.494   -0.051    0.018   -0.069    3.238  4.055  0.068 
 N12 #12    S9 #9       4.022   -0.132    0.167   -0.299  -12.792  4.092  0.133 
 C13 #13    C10 #10     3.653   -0.005    0.277   -0.282   -3.597  4.095  0.067 
 O14 #14    C10 #10     4.167   -0.054    0.027   -0.081    4.219  3.916  0.061 
 O14 #14    C11 #11     2.832    1.490    2.480   -0.990    2.020  3.916  0.061 
 C15 #15    C11 #11     3.727   -0.035    0.203   -0.238   -0.165  4.075  0.067 
 O16 #16    C2 #2       3.876   -0.061    0.069   -0.130   -3.914  3.916  0.061 
 O16 #16    C4 #4       2.975    0.448    1.043   -0.594   -5.689  3.747  0.067 
 O16 #16    C11 #11     2.991    0.741    1.439   -0.698    1.679  3.916  0.061 
 C17 #17    N1 #1       4.357   -0.052    0.017   -0.069   -4.103  3.914  0.070 
 C17 #17    C5 #5       3.996   -0.067    0.056   -0.123    3.088  3.938  0.068 
 C17 #17    C7 #7       3.203    0.332    0.870   -0.538    7.416  3.961  0.068 
 C18 #18    N1 #1       4.460   -0.047    0.013   -0.059  -12.132  3.914  0.070 
 C18 #18    C4 #4       3.934   -0.068    0.069   -0.136    4.817  3.938  0.068 
 C18 #18    C5 #5       3.318    0.135    0.548   -0.413   11.224  3.938  0.068 
 C18 #18    C7 #7       3.968   -0.068    0.066   -0.134   18.170  3.961  0.068 
 O19 #19    N1 #1       4.278   -0.047    0.012   -0.059   13.000  3.742  0.071 
 O19 #19    C4 #4       3.194    0.117    0.517   -0.400   -6.083  3.771  0.068 
 O19 #19    C5 #5       2.866    0.886    1.691   -0.804  -17.778  3.771  0.068 
 O19 #19    C6 #6       2.805    1.816    2.935   -1.119    9.003  3.936  0.063 
 O19 #19    C7 #7       4.236   -0.049    0.016   -0.066  -23.352  3.799  0.067 
 O19 #19    C17 #17     3.778   -0.068    0.066   -0.134   -3.866  3.771  0.068 
 C20 #20    C4 #4       4.206   -0.060    0.031   -0.091    7.106  3.961  0.068 
 C20 #20    C5 #5       4.110   -0.064    0.042   -0.106   19.094  3.961  0.068 
 C20 #20    C6 #6       4.166   -0.066    0.054   -0.120  -12.458  4.095  0.067 
 C20 #20    C8 #8       3.667   -0.010    0.264   -0.275  -10.836  4.095  0.067 
 O21 #21    C8 #8       4.165   -0.054    0.027   -0.081   11.020  3.916  0.061 
 O21 #21    C18 #18     2.660    2.011    3.227   -1.216  -21.903  3.747  0.067 
 C22 #22    C4 #4       4.168   -0.061    0.033   -0.093    0.664  3.938  0.068 
 C22 #22    C5 #5       4.383   -0.050    0.017   -0.067    1.659  3.938  0.068 
 C22 #22    C18 #18     3.658   -0.048    0.172   -0.219    1.714  3.938  0.068 
 O23 #23    C2 #2       3.064    0.518    1.115   -0.597   -5.625  3.916  0.061 
 O23 #23    C3 #3       4.014   -0.059    0.044   -0.104    3.829  3.916  0.061 
 O23 #23    C4 #4       4.182   -0.049    0.016   -0.065   -6.182  3.747  0.067 
 O23 #23    C5 #5       3.280    0.028    0.345   -0.317  -15.475  3.747  0.067 
 O23 #23    C8 #8       3.273    0.149    0.540   -0.391   10.484  3.916  0.061 
 O23 #23    C17 #17     3.342   -0.005    0.276   -0.281   -7.712  3.747  0.067 
 C24 #24    C4 #4       3.800   -0.063    0.115   -0.178    6.309  3.961  0.068 
 C24 #24    C5 #5       3.752   -0.059    0.134   -0.193   16.778  3.961  0.068 
 C24 #24    C6 #6       4.341   -0.060    0.031   -0.091  -12.807  4.095  0.067 
 C24 #24    C7 #7       3.234    0.309    0.834   -0.525   37.508  3.984  0.068 
 C24 #24    S9 #9       3.275    0.915    2.107   -1.192   20.509  4.130  0.132 
 C24 #24    C10 #10     3.575    0.034    0.359   -0.324   -6.076  4.095  0.067 
 C24 #24    C11 #11     4.506   -0.052    0.019   -0.071   -2.109  4.095  0.067 
 C24 #24    O23 #23     3.432   -0.028    0.217   -0.245  -38.356  3.776  0.066 
 O25 #25    N1 #1       3.637   -0.069    0.092   -0.161   15.171  3.717  0.070 
 O25 #25    C3 #3       2.989    0.746    1.446   -0.700    3.839  3.916  0.061 
 O25 #25    C7 #7       4.353   -0.041    0.010   -0.052  -30.138  3.776  0.066 
 O25 #25    S9 #9       3.016    1.495    2.873   -1.379  -23.955  3.959  0.118 
 O25 #25    C10 #10     3.187    0.265    0.729   -0.464    5.497  3.916  0.061 
 O25 #25    C11 #11     4.347   -0.046    0.016   -0.061    1.765  3.916  0.061 
 O26 #26    N1 #1       2.676    1.981    3.223   -1.242   15.477  3.742  0.071 
 O26 #26    C3 #3       3.624   -0.038    0.176   -0.215    2.396  3.936  0.063 
 O26 #26    C5 #5       4.138   -0.054    0.020   -0.074  -12.376  3.771  0.068 
 O26 #26    C6 #6       4.467   -0.043    0.012   -0.055    7.587  3.936  0.063 
 O26 #26    C7 #7       3.136    0.219    0.685   -0.467  -31.413  3.799  0.067 
 O26 #26    S9 #9       4.606   -0.075    0.018   -0.093  -11.899  3.978  0.122 
 O26 #26    O23 #23     3.056    0.058    0.444   -0.387   26.205  3.526  0.076 
 C27 #27    N1 #1       4.104   -0.065    0.038   -0.102  -13.340  3.914  0.070 
 C27 #27    C2 #2       3.664   -0.016    0.250   -0.266    3.504  4.075  0.067 
 C27 #27    C7 #7       4.421   -0.050    0.016   -0.066   22.047  3.961  0.068 
 C27 #27    O23 #23     4.067   -0.055    0.023   -0.078  -19.472  3.747  0.067 
 C27 #27    O25 #25     2.703    1.673    2.771   -1.098  -21.835  3.747  0.067 
 C28 #28    C2 #2       4.347   -0.064    0.043   -0.107   -1.337  4.193  0.068 
 C28 #28    O23 #23     4.057   -0.058    0.039   -0.097    6.614  3.916  0.061 
 C28 #28    C24 #24     3.102    0.911    1.719   -0.808   -7.999  4.095  0.067 
 C28 #28    O25 #25     3.261    0.163    0.563   -0.400    8.204  3.916  0.061 
 C29 #29    C24 #24     3.839   -0.053    0.151   -0.204   -9.036  4.095  0.067 
 C29 #29    O25 #25     3.540   -0.020    0.215   -0.235    7.909  3.916  0.061 
 C29 #29    O26 #26     3.537   -0.014    0.237   -0.251    4.478  3.936  0.063 
 C30 #30    C27 #27     3.816   -0.052    0.152   -0.204   -4.092  4.075  0.067 
 C31 #31    C27 #27     4.311   -0.060    0.032   -0.092    4.289  4.075  0.067 
 C31 #31    C28 #28     2.801    3.870    5.695   -1.824   -1.667  4.193  0.068 
 C32 #32    O23 #23     4.191   -0.053    0.025   -0.078    6.694  3.916  0.061 
 C32 #32    O26 #26     4.297   -0.050    0.020   -0.070    4.927  3.936  0.063 
 C32 #32    C27 #27     3.816   -0.052    0.152   -0.204   -4.093  4.075  0.067 
 C32 #32    C29 #29     2.801    3.871    5.695   -1.825    1.965  4.193  0.068 
 C33 #33    C2 #2       4.705   -0.049    0.015   -0.064   -1.293  4.193  0.068 
 C33 #33    C7 #7       4.377   -0.058    0.028   -0.087   -7.888  4.095  0.067 
 C33 #33    O23 #23     3.415    0.033    0.329   -0.297    8.193  3.916  0.061 
 C33 #33    C24 #24     3.795   -0.046    0.174   -0.220   -9.141  4.095  0.067 
 C33 #33    O25 #25     4.236   -0.051    0.022   -0.073    6.624  3.916  0.061 
 C33 #33    O26 #26     2.982    0.850    1.606   -0.756    5.297  3.936  0.063 
 C33 #33    C30 #30     2.798    3.920    5.760   -1.840    1.968  4.193  0.068 
 N34 #34    C28 #28     4.269   -0.066    0.043   -0.109  -10.007  4.115  0.069 
 N34 #34    C29 #29     3.760   -0.035    0.214   -0.249   -8.893  4.115  0.069 
 N34 #34    C33 #33     3.758   -0.035    0.216   -0.250   -8.898  4.115  0.069 
 O35 #35    C29 #29     4.138   -0.060    0.036   -0.096    6.185  3.955  0.064 
 O35 #35    C30 #30     2.741    2.530    3.901   -1.371    6.960  3.955  0.064 
 O35 #35    C32 #32     3.584   -0.024    0.220   -0.244    5.345  3.955  0.064 
 O36 #36    C30 #30     3.586   -0.025    0.219   -0.244    5.343  3.955  0.064 
 O36 #36    C32 #32     2.744    2.508    3.871   -1.364    6.954  3.955  0.064 
 O36 #36    C33 #33     4.139   -0.060    0.036   -0.095    6.183  3.955  0.064 
 H1 #37     N1 #1       3.108    0.016    0.160   -0.145    0.000  3.563  0.030 
 H1 #37     C2 #2       3.055    0.130    0.330   -0.200    0.000  3.793  0.025 
 H1 #37     C6 #6       2.747    0.590    0.986   -0.395    0.000  3.793  0.025 
 H1 #37     C7 #7       3.417   -0.022    0.060   -0.082    0.000  3.633  0.027 
 H1 #37     C8 #8       3.350    0.004    0.115   -0.110    0.000  3.793  0.025 
 H1 #37     S9 #9       3.176    0.149    0.474   -0.325    0.000  3.841  0.047 
 H1 #37     O16 #16     2.969   -0.013    0.125   -0.138    0.000  3.280  0.036 
 H1 #37     C18 #18     3.582   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H1 #37     O19 #19     2.987   -0.008    0.134   -0.142    0.000  3.325  0.035 
 H2 #38     N1 #1       3.191   -0.005    0.117   -0.122    0.000  3.563  0.030 
 H2 #38     C2 #2       3.113    0.090    0.267   -0.177    0.000  3.793  0.025 
 H2 #38     C6 #6       3.459   -0.012    0.078   -0.090    0.000  3.793  0.025 
 H2 #38     S9 #9       3.137    0.193    0.546   -0.353    0.000  3.841  0.047 
 H2 #38     C10 #10     3.702   -0.024    0.033   -0.058    0.000  3.793  0.025 
 H2 #38     C11 #11     3.444   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H2 #38     O16 #16     2.908    0.003    0.161   -0.158    0.000  3.280  0.036 
 H2 #38     O19 #19     3.258   -0.035    0.046   -0.081    0.000  3.325  0.035 
 H2 #38     C22 #22     3.579   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H3 #39     C2 #2       3.052    0.132    0.333   -0.202    0.000  3.793  0.025 
 H3 #39     C3 #3       3.095    0.102    0.286   -0.184    0.000  3.793  0.025 
 H3 #39     C7 #7       2.860    0.213    0.472   -0.259    0.000  3.633  0.027 
 H3 #39     C8 #8       3.147    0.072    0.237   -0.166    0.000  3.793  0.025 
 H3 #39     C18 #18     3.515   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H3 #39     O19 #19     2.839    0.048    0.245   -0.197    0.000  3.325  0.035 
 H3 #39     C20 #20     3.923   -0.023    0.010   -0.033    0.000  3.633  0.027 
 H3 #39     H1 #37      2.986   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H3 #39     H2 #38      2.350    0.155    0.352   -0.197    0.000  2.970  0.022 
 H4 #40     C2 #2       3.760   -0.025    0.027   -0.052    1.613  3.793  0.025 
 H4 #40     C3 #3       3.431   -0.009    0.086   -0.094   -0.882  3.793  0.025 
 H4 #40     N12 #12     2.649    0.519    0.924   -0.405   -7.461  3.563  0.030 
 H4 #40     O16 #16     3.558   -0.030    0.013   -0.042   -5.177  3.280  0.036 
 H4 #40     C24 #24     3.518   -0.026    0.041   -0.068    9.852  3.633  0.027 
 H4 #40     O25 #25     2.862    0.019    0.195   -0.176   -9.751  3.280  0.036 
 H5 #41     C3 #3       3.201    0.047    0.195   -0.148   -1.259  3.793  0.025 
 H5 #41     C4 #4       3.425   -0.025    0.053   -0.078    1.981  3.599  0.028 
 H5 #41     S9 #9       2.869    0.779    1.405   -0.626    4.966  3.841  0.047 
 H5 #41     C13 #13     2.608    0.732    1.199   -0.467    7.996  3.633  0.027 
 H5 #41     O14 #14     2.509    0.431    0.842   -0.411  -11.095  3.280  0.036 
 H5 #41     O16 #16     2.669    0.158    0.434   -0.276   -9.160  3.280  0.036 
 H5 #41     H2 #38      2.722   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H5 #41     H4 #40      3.092   -0.020    0.013   -0.033    1.784  2.970  0.022 
 H6 #42     C10 #10     2.591    0.398    0.764   -0.366   -3.280  3.403  0.031 
 H6 #42     C15 #15     2.518    0.367    0.731   -0.364    2.189  3.276  0.033 
 H6 #42     H4 #40      2.424    0.015    0.121   -0.106    7.449  2.792  0.021 
 H7 #43     C11 #11     3.873   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H7 #43     N12 #12     2.514    0.963    1.528   -0.565    0.000  3.563  0.030 
 H7 #43     O14 #14     3.260   -0.036    0.039   -0.075    0.000  3.280  0.036 
 H7 #43     H6 #42      2.200    0.162    0.360   -0.198    0.000  2.792  0.021 
 H8 #44     N12 #12     2.981    0.071    0.260   -0.189    0.000  3.563  0.030 
 H8 #44     O14 #14     2.845    0.026    0.209   -0.183    0.000  3.280  0.036 
 H9 #45     N12 #12     3.255   -0.015    0.092   -0.107    0.000  3.563  0.030 
 H9 #45     O14 #14     2.609    0.238    0.557   -0.320    0.000  3.280  0.036 
 H10 #46    C6 #6       3.220    0.040    0.182   -0.142    0.000  3.793  0.025 
 H10 #46    C18 #18     2.765    0.314    0.624   -0.310    0.000  3.599  0.028 
 H11 #47    C6 #6       2.660    0.850    1.335   -0.485    0.000  3.793  0.025 
 H11 #47    C7 #7       2.813    0.274    0.563   -0.288    0.000  3.633  0.027 
 H11 #47    C18 #18     3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H11 #47    O23 #23     2.582    0.281    0.623   -0.342    0.000  3.280  0.036 
 H12 #48    C6 #6       3.209    0.044    0.190   -0.146    0.000  3.793  0.025 
 H12 #48    C18 #18     2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H13 #49    C6 #6       3.215    0.042    0.186   -0.144    0.000  3.793  0.025 
 H13 #49    C17 #17     2.778    0.294    0.595   -0.301    0.000  3.599  0.028 
 H13 #49    C20 #20     2.611    0.723    1.187   -0.464    0.000  3.633  0.027 
 H13 #49    O21 #21     2.622    0.218    0.527   -0.309    0.000  3.280  0.036 
 H13 #49    H10 #46     2.571    0.017    0.128   -0.110    0.000  2.970  0.022 
 H14 #50    C6 #6       3.241    0.032    0.169   -0.137    0.000  3.793  0.025 
 H14 #50    C17 #17     2.739    0.359    0.689   -0.329    0.000  3.599  0.028 
 H14 #50    C20 #20     2.601    0.756    1.232   -0.476    0.000  3.633  0.027 
 H14 #50    O21 #21     2.618    0.223    0.535   -0.312    0.000  3.280  0.036 
 H14 #50    H10 #46     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H14 #50    H12 #48     2.547    0.025    0.143   -0.117    0.000  2.970  0.022 
 H15 #51    O19 #19     2.613    0.282    0.619   -0.337    0.000  3.325  0.035 
 H15 #51    O21 #21     3.110   -0.032    0.071   -0.102    0.000  3.280  0.036 
 H16 #52    O19 #19     3.279   -0.035    0.042   -0.077    0.000  3.325  0.035 
 H16 #52    O21 #21     2.556    0.329    0.693   -0.364    0.000  3.280  0.036 
 H17 #53    C4 #4       3.625   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H17 #53    O19 #19     2.625    0.261    0.588   -0.327    0.000  3.325  0.035 
 H17 #53    O21 #21     3.101   -0.031    0.074   -0.104    0.000  3.280  0.036 
 H17 #53    H2 #38      2.971   -0.022    0.021   -0.043    0.000  2.970  0.022 
 H18 #54    C24 #24     3.235   -0.001    0.116   -0.117    0.000  3.633  0.027 
 H18 #54    C29 #29     3.218    0.040    0.184   -0.143    0.000  3.793  0.025 
 H18 #54    C33 #33     2.822    0.425    0.759   -0.333    0.000  3.793  0.025 
 H19 #55    C2 #2       3.980   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H19 #55    C24 #24     2.548    0.952    1.494   -0.543    0.000  3.633  0.027 
 H19 #55    O25 #25     2.455    0.580    1.052   -0.472    0.000  3.280  0.036 
 H19 #55    C29 #29     2.645    0.907    1.411   -0.504    0.000  3.793  0.025 
 H19 #55    C30 #30     4.040   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H19 #55    C33 #33     3.449   -0.011    0.081   -0.091    0.000  3.793  0.025 
 H20 #56    C28 #28     3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 H20 #56    C29 #29     3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H20 #56    C30 #30     3.426   -0.008    0.088   -0.095   -1.612  3.793  0.025 
 H20 #56    N34 #34     2.719    0.500    0.884   -0.384   12.236  3.667  0.028 
 H20 #56    O36 #36     2.465    0.732    1.251   -0.519  -10.300  3.368  0.034 
 H21 #57    C7 #7       3.726   -0.027    0.020   -0.046    9.246  3.633  0.027 
 H21 #57    O23 #23     2.727    0.101    0.341   -0.240  -10.224  3.280  0.036 
 H21 #57    C24 #24     3.829   -0.025    0.014   -0.039    9.061  3.633  0.027 
 H21 #57    O26 #26     2.828    0.054    0.256   -0.202   -7.443  3.325  0.035 
 H21 #57    C27 #27     2.736    0.364    0.696   -0.332    5.679  3.599  0.028 
 H21 #57    C29 #29     3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H21 #57    C30 #30     3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H21 #57    C31 #31     3.399   -0.004    0.096   -0.100    1.441  3.793  0.025 
 H21 #57    H18 #54     2.789   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H21 #57    H20 #56     2.456    0.068    0.216   -0.148    2.236  2.970  0.022 
 H22 #58    C24 #24     3.914   -0.023    0.010   -0.034    8.867  3.633  0.027 
 H22 #58    O25 #25     3.332   -0.036    0.030   -0.065   -8.396  3.280  0.036 
 H22 #58    C27 #27     2.743    0.351    0.677   -0.326    5.664  3.599  0.028 
 H22 #58    C31 #31     3.400   -0.004    0.096   -0.100    1.440  3.793  0.025 
 H22 #58    C32 #32     3.890   -0.024    0.018   -0.042   -1.896  3.793  0.025 
 H22 #58    C33 #33     3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H22 #58    H19 #55     2.398    0.109    0.282   -0.173    0.000  2.970  0.022 
 H23 #59    C28 #28     3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H23 #59    C32 #32     3.424   -0.008    0.088   -0.096   -1.613  3.793  0.025 
 H23 #59    C33 #33     3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H23 #59    N34 #34     2.716    0.508    0.896   -0.387   12.252  3.667  0.028 
 H23 #59    O35 #35     2.457    0.759    1.289   -0.530  -10.331  3.368  0.034 
 H23 #59    H22 #58     2.457    0.067    0.215   -0.148    2.236  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  4-AMINO-N-2-PYRIDINYLBENZENESULFONAMIDE (ANTIBACTERIAL DRUG 981051406          

 
 
 New Structure Name/Conformational Index: BEWKUJ04

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   O1 #2       O2S    O2 #3       O2S    N1 #4       NM  
 N2 #5       NC=C   N3 #6       NPD+   C1 #7       CB     C2 #8       CB  
 C3 #9       CB     C4 #10      CB     C5 #11      CB     C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 C11 #17     CB     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HNCC   H6 #23      HNCC   H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HPD+
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4        62
 N2 #5        40    N3 #6        58    C1 #7        37    C2 #8        37
 C3 #9        37    C4 #10       37    C5 #11       37    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 C11 #17      37    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22       28    H6 #23       28    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28      36
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    N1 #4     -1.000
 N2 #5      0.000    N3 #6      1.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #10     0.000    C5 #11     0.000    C6 #12     0.000
 C7 #13     0.000    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 C11 #17    0.000    H1 #18     0.000    H2 #19     0.000    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000    H7 #24     0.000
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000    H11 #28    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.849    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.288
 N2 #5     -0.900    N3 #6     -0.179    C1 #7     -0.009    C2 #8     -0.150
 C3 #9     -0.150    C4 #10     0.100    C5 #11    -0.150    C6 #12    -0.150
 C7 #13     0.109    C8 #14    -0.150    C9 #15    -0.150    C10 #16   -0.150
 C11 #17    0.211    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.400    H6 #23     0.400    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.150    H10 #27    0.150    H11 #28    0.457
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.78794
 
 Bond Stretching          3.47830
 Angle Bending            9.97904
 Out-of-Plane Bending     0.77662
 Stretch-Bend            -0.85376
 Bond Torsion
     Rotatable Bonds      4.07029
     Ring Bonds           0.58588
     Total Torsion        4.65617
 Nonbonded
     vdW Repulsion       69.65326
     vdW Attraction     -32.61809
     Net vdW             37.03518
 Electrostatic          -59.85947
 
     RMS gradient =  4.11E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #2         18   32     0      1.457    1.450    0.007     0.034    10.748
 S1 #1      O2 #3         18   32     0      1.469    1.450    0.019     0.267    10.748
 S1 #1      N1 #4         18   62     0      1.597    1.570    0.027     0.274     5.510
 S1 #1      C1 #7         18   37     0      1.796    1.770    0.026     0.155     3.281
 N1 #4      C7 #13        62   37     0      1.353    1.335    0.018     0.157     7.137
 N2 #5      C4 #10        40   37     0      1.401    1.398    0.003     0.003     6.168
 N2 #5      H5 #22        40   28     0      1.015    1.018   -0.003     0.005     6.576
 N2 #5      H6 #23        40   28     0      1.015    1.018   -0.003     0.006     6.576
 N3 #6      C7 #13        58   37     0      1.355    1.326    0.029     0.429     7.432
 N3 #6      C11 #17       58   37     0      1.335    1.326    0.009     0.046     7.432
 N3 #6      H11 #28       58   36     0      1.036    1.019    0.017     0.130     6.610
 C1 #7      C2 #8         37   37     0      1.394    1.374    0.020     0.154     5.573
 C1 #7      C6 #12        37   37     0      1.394    1.374    0.020     0.155     5.573
 C2 #8      C3 #9         37   37     0      1.397    1.374    0.023     0.205     5.573
 C2 #8      H1 #18        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #9      C4 #10        37   37     0      1.399    1.374    0.025     0.243     5.573
 C3 #9      H2 #19        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #10     C5 #11        37   37     0      1.399    1.374    0.025     0.247     5.573
 C5 #11     C6 #12        37   37     0      1.397    1.374    0.023     0.211     5.573
 C5 #11     H3 #20        37    5     0      1.086    1.084    0.002     0.002     5.306
 C6 #12     H4 #21        37    5     0      1.086    1.084    0.002     0.001     5.306
 C7 #13     C8 #14        37   37     0      1.408    1.374    0.034     0.426     5.573
 C8 #14     C9 #15        37   37     0      1.395    1.374    0.021     0.171     5.573
 C8 #14     H7 #24        37    5     0      1.089    1.084    0.005     0.011     5.306
 C9 #15     C10 #16       37   37     0      1.389    1.374    0.015     0.083     5.573
 C9 #15     H10 #27       37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #16    C11 #17       37   37     0      1.386    1.374    0.012     0.053     5.573
 C10 #16    H9 #26        37    5     0      1.086    1.084    0.002     0.001     5.306
 C11 #17    H8 #25        37    5     0      1.083    1.084   -0.001     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     3.4783


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     113.604    120.924     -7.320      1.937      1.569
 O1   S1 #1      N1    32   18   62    0     114.472    121.426     -6.954      1.474      1.326
 O1   S1 #1      C1    32   18   37    0     104.017    105.280     -1.263      0.053      1.497
 O2   S1 #1      N1    32   18   62    0     112.316    121.426     -9.110      2.566      1.326
 O2   S1 #1      C1    32   18   37    0     104.212    105.280     -1.068      0.038      1.497
 N1   S1 #1      C1    62   18   37    0     107.066    110.665     -3.599      0.343      1.178
 S1   N1 #4      C7    18   62   37    0     116.934    114.618      2.316      0.142      1.229
 C4   N2 #5      H5    37   40   28    0     113.644    110.288      3.356      0.160      0.662
 C4   N2 #5      H6    37   40   28    0     113.764    110.288      3.476      0.171      0.662
 H5   N2 #5      H6    28   40   28    0     112.563    109.160      3.403      0.139      0.560
 C7   N3 #6      C11   37   58   37    0     124.605    122.710      1.895      0.077      0.996
 C7   N3 #6      H11   37   58   36    0     115.682    118.713     -3.031      0.134      0.650
 C11  N3 #6      H11   37   58   36    0     119.710    118.713      0.997      0.014      0.650
 S1   C1 #7      C2    18   37   37    0     119.424    113.991      5.433      0.641      1.029
 S1   C1 #7      C6    18   37   37    0     119.775    113.991      5.784      0.724      1.029
 C2   C1 #7      C6    37   37   37    0     120.767    119.977      0.790      0.009      0.669
 C1   C2 #8      C3    37   37   37    0     119.340    119.977     -0.637      0.006      0.669
 C1   C2 #8      H1    37   37    5    0     120.502    120.571     -0.069      0.000      0.563
 C3   C2 #8      H1    37   37    5    0     120.146    120.571     -0.425      0.002      0.563
 C2   C3 #9      C4    37   37   37    0     120.753    119.977      0.776      0.009      0.669
 C2   C3 #9      H2    37   37    5    0     118.906    120.571     -1.665      0.035      0.563
 C4   C3 #9      H2    37   37    5    0     120.341    120.571     -0.230      0.001      0.563
 N2   C4 #10     C3    40   37   37    0     120.151    121.633     -1.482      0.051      1.045
 N2   C4 #10     C5    40   37   37    0     120.144    121.633     -1.489      0.051      1.045
 C3   C4 #10     C5    37   37   37    0     118.849    119.977     -1.128      0.019      0.669
 C4   C5 #11     C6    37   37   37    0     120.784    119.977      0.807      0.009      0.669
 C4   C5 #11     H3    37   37    5    0     120.209    120.571     -0.362      0.002      0.563
 C6   C5 #11     H3    37   37    5    0     119.006    120.571     -1.565      0.031      0.563
 C1   C6 #12     C5    37   37   37    0     119.286    119.977     -0.691      0.007      0.669
 C1   C6 #12     H4    37   37    5    0     120.728    120.571      0.157      0.000      0.563
 C5   C6 #12     H4    37   37    5    0     119.975    120.571     -0.596      0.004      0.563
 N1   C7 #13     N3    62   37   58    0     123.287    125.987     -2.700      0.165      1.016
 N1   C7 #13     C8    62   37   37    0     120.373    124.384     -4.011      0.341      0.941
 N3   C7 #13     C8    58   37   37    0     116.332    120.052     -3.720      0.316      1.014
 C7   C8 #14     C9    37   37   37    0     120.701    119.977      0.724      0.008      0.669
 C7   C8 #14     H7    37   37    5    0     119.824    120.571     -0.747      0.007      0.563
 C9   C8 #14     H7    37   37    5    0     119.472    120.571     -1.099      0.015      0.563
 C8   C9 #15     C10   37   37   37    0     119.632    119.977     -0.345      0.002      0.669
 C8   C9 #15     H10   37   37    5    0     119.880    120.571     -0.691      0.006      0.563
 C10  C9 #15     H10   37   37    5    0     120.488    120.571     -0.083      0.000      0.563
 C9   C10 #16    C11   37   37   37    0     118.658    119.977     -1.319      0.026      0.669
 C9   C10 #16    H9    37   37    5    0     120.682    120.571      0.111      0.000      0.563
 C11  C10 #16    H9    37   37    5    0     120.660    120.571      0.089      0.000      0.563
 N3   C11 #17    C10   58   37   37    0     120.062    120.052      0.010      0.000      1.014
 N3   C11 #17    H8    58   37    5    0     116.185    113.316      2.869      0.124      0.699
 C10  C11 #17    H8    37   37    5    0     123.753    120.571      3.182      0.122      0.563

     TOTAL ANGLE STRAIN ENERGY =     9.9790


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     113.604     -7.320      0.007     -0.050      0.404
 O2   S1 #1      O1    32   18   32    0     113.604     -7.320      0.019     -0.141      0.404
 O1   S1 #1      N1    32   18   62    0     114.472     -6.954      0.007     -0.035      0.300
 N1   S1 #1      O1    62   18   32    0     114.472     -6.954      0.027     -0.142      0.300
 O1   S1 #1      C1    32   18   37    0     104.017     -1.263      0.007     -0.006      0.300
 C1   S1 #1      O1    37   18   32    0     104.017     -1.263      0.026     -0.025      0.300
 O2   S1 #1      N1    32   18   62    0     112.316     -9.110      0.019     -0.130      0.300
 N1   S1 #1      O2    62   18   32    0     112.316     -9.110      0.027     -0.185      0.300
 O2   S1 #1      C1    32   18   37    0     104.212     -1.068      0.019     -0.015      0.300
 C1   S1 #1      O2    37   18   32    0     104.212     -1.068      0.026     -0.021      0.300
 N1   S1 #1      C1    62   18   37    0     107.066     -3.599      0.027     -0.073      0.300
 C1   S1 #1      N1    37   18   62    0     107.066     -3.599      0.026     -0.071      0.300
 S1   N1 #4      C7    18   62   37    0     116.934      2.316      0.027      0.079      0.500
 C7   N1 #4      S1    37   62   18    0     116.934      2.316      0.018      0.031      0.300
 C4   N2 #5      H5    37   40   28    0     113.644      3.356      0.003      0.010      0.423
 H5   N2 #5      C4    28   40   37    0     113.644      3.356     -0.003     -0.005      0.186
 C4   N2 #5      H6    37   40   28    0     113.764      3.476      0.003      0.010      0.423
 H6   N2 #5      C4    28   40   37    0     113.764      3.476     -0.003     -0.006      0.186
 H5   N2 #5      H6    28   40   28    0     112.563      3.403     -0.003     -0.003      0.094
 H6   N2 #5      H5    28   40   28    0     112.563      3.403     -0.003     -0.003      0.094
 C7   N3 #6      C11   37   58   37    0     124.605      1.895      0.029      0.042      0.300
 C11  N3 #6      C7    37   58   37    0     124.605      1.895      0.009      0.013      0.300
 C7   N3 #6      H11   37   58   36    0     115.682     -3.031      0.029     -0.067      0.300
 H11  N3 #6      C7    36   58   37    0     115.682     -3.031      0.017     -0.013      0.100
 C11  N3 #6      H11   37   58   36    0     119.710      0.997      0.009      0.007      0.300
 H11  N3 #6      C11   36   58   37    0     119.710      0.997      0.017      0.004      0.100
 S1   C1 #7      C2    18   37   37    0     119.424      5.433      0.026      0.179      0.500
 C2   C1 #7      S1    37   37   18    0     119.424      5.433      0.020      0.082      0.300
 S1   C1 #7      C6    18   37   37    0     119.775      5.784      0.026      0.191      0.500
 C6   C1 #7      S1    37   37   18    0     119.775      5.784      0.020      0.087      0.300
 C2   C1 #7      C6    37   37   37    0     120.767      0.790      0.020     -0.016     -0.411
 C6   C1 #7      C2    37   37   37    0     120.767      0.790      0.020     -0.016     -0.411
 C1   C2 #8      C3    37   37   37    0     119.340     -0.637      0.020      0.013     -0.411
 C3   C2 #8      C1    37   37   37    0     119.340     -0.637      0.023      0.015     -0.411
 C1   C2 #8      H1    37   37    5    0     120.502     -0.069      0.020     -0.001      0.250
 H1   C2 #8      C1     5   37   37    0     120.502     -0.069      0.003      0.000      0.279
 C3   C2 #8      H1    37   37    5    0     120.146     -0.425      0.023     -0.006      0.250
 H1   C2 #8      C3     5   37   37    0     120.146     -0.425      0.003     -0.001      0.279
 C2   C3 #9      C4    37   37   37    0     120.753      0.776      0.023     -0.019     -0.411
 C4   C3 #9      C2    37   37   37    0     120.753      0.776      0.025     -0.020     -0.411
 C2   C3 #9      H2    37   37    5    0     118.906     -1.665      0.023     -0.024      0.250
 H2   C3 #9      C2     5   37   37    0     118.906     -1.665      0.002     -0.003      0.279
 C4   C3 #9      H2    37   37    5    0     120.341     -0.230      0.025     -0.004      0.250
 H2   C3 #9      C4     5   37   37    0     120.341     -0.230      0.002      0.000      0.279
 N2   C4 #10     C3    40   37   37    0     120.151     -1.482      0.003     -0.009      0.901
 C3   C4 #10     N2    37   37   40    0     120.151     -1.482      0.025     -0.040      0.429
 N2   C4 #10     C5    40   37   37    0     120.144     -1.489      0.003     -0.009      0.901
 C5   C4 #10     N2    37   37   40    0     120.144     -1.489      0.025     -0.041      0.429
 C3   C4 #10     C5    37   37   37    0     118.849     -1.128      0.025      0.029     -0.411
 C5   C4 #10     C3    37   37   37    0     118.849     -1.128      0.025      0.030     -0.411
 C4   C5 #11     C6    37   37   37    0     120.784      0.807      0.025     -0.021     -0.411
 C6   C5 #11     C4    37   37   37    0     120.784      0.807      0.023     -0.020     -0.411
 C4   C5 #11     H3    37   37    5    0     120.209     -0.362      0.025     -0.006      0.250
 H3   C5 #11     C4     5   37   37    0     120.209     -0.362      0.002     -0.001      0.279
 C6   C5 #11     H3    37   37    5    0     119.006     -1.565      0.023     -0.023      0.250
 H3   C5 #11     C6     5   37   37    0     119.006     -1.565      0.002     -0.003      0.279
 C1   C6 #12     C5    37   37   37    0     119.286     -0.691      0.020      0.014     -0.411
 C5   C6 #12     C1    37   37   37    0     119.286     -0.691      0.023      0.017     -0.411
 C1   C6 #12     H4    37   37    5    0     120.728      0.157      0.020      0.002      0.250
 H4   C6 #12     C1     5   37   37    0     120.728      0.157      0.002      0.000      0.279
 C5   C6 #12     H4    37   37    5    0     119.975     -0.596      0.023     -0.009      0.250
 H4   C6 #12     C5     5   37   37    0     119.975     -0.596      0.002     -0.001      0.279
 N1   C7 #13     N3    62   37   58    0     123.287     -2.700      0.018     -0.036      0.300
 N3   C7 #13     N1    58   37   62    0     123.287     -2.700      0.029     -0.059      0.300
 N1   C7 #13     C8    62   37   37    0     120.373     -4.011      0.018     -0.054      0.300
 C8   C7 #13     N1    37   37   62    0     120.373     -4.011      0.034     -0.102      0.300
 N3   C7 #13     C8    58   37   37    0     116.332     -3.720      0.029     -0.082      0.300
 C8   C7 #13     N3    37   37   58    0     116.332     -3.720      0.034     -0.094      0.300
 C7   C8 #14     C9    37   37   37    0     120.701      0.724      0.034     -0.025     -0.411
 C9   C8 #14     C7    37   37   37    0     120.701      0.724      0.021     -0.016     -0.411
 C7   C8 #14     H7    37   37    5    0     119.824     -0.747      0.034     -0.016      0.250
 H7   C8 #14     C7     5   37   37    0     119.824     -0.747      0.005     -0.003      0.279
 C9   C8 #14     H7    37   37    5    0     119.472     -1.099      0.021     -0.015      0.250
 H7   C8 #14     C9     5   37   37    0     119.472     -1.099      0.005     -0.004      0.279
 C8   C9 #15     C10   37   37   37    0     119.632     -0.345      0.021      0.008     -0.411
 C10  C9 #15     C8    37   37   37    0     119.632     -0.345      0.015      0.005     -0.411
 C8   C9 #15     H10   37   37    5    0     119.880     -0.691      0.021     -0.009      0.250
 H10  C9 #15     C8     5   37   37    0     119.880     -0.691      0.004     -0.002      0.279
 C10  C9 #15     H10   37   37    5    0     120.488     -0.083      0.015     -0.001      0.250
 H10  C9 #15     C10    5   37   37    0     120.488     -0.083      0.004      0.000      0.279
 C9   C10 #16    C11   37   37   37    0     118.658     -1.319      0.015      0.020     -0.411
 C11  C10 #16    C9    37   37   37    0     118.658     -1.319      0.012      0.016     -0.411
 C9   C10 #16    H9    37   37    5    0     120.682      0.111      0.015      0.001      0.250
 H9   C10 #16    C9     5   37   37    0     120.682      0.111      0.002      0.000      0.279
 C11  C10 #16    H9    37   37    5    0     120.660      0.089      0.012      0.001      0.250
 H9   C10 #16    C11    5   37   37    0     120.660      0.089      0.002      0.000      0.279
 N3   C11 #17    C10   58   37   37    0     120.062      0.010      0.009      0.000      0.300
 C10  C11 #17    N3    37   37   58    0     120.062      0.010      0.012      0.000      0.300
 N3   C11 #17    H8    58   37    5    0     116.185      2.869      0.009      0.020      0.300
 H8   C11 #17    N3     5   37   58    0     116.185      2.869     -0.001     -0.001      0.100
 C10  C11 #17    H8    37   37    5    0     123.753      3.182      0.012      0.023      0.250
 H8   C11 #17    C10    5   37   37    0     123.753      3.182     -0.001     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8538


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C4   N2   H5   H6 #23        37 40 28 28       -44.041       0.170      0.004
 C4   N2   H6   H5 #22        37 40 28 28        44.092       0.170      0.004
 H5   N2   H6   C4 #10        28 40 28 37       -43.599       0.167      0.004
 C7   N3   C11  H11 #28       37 58 37 36         0.502       0.000      0.025
 C7   N3   H11  C11 #17       37 58 36 37        -0.459       0.000      0.025
 C11  N3   H11  C7 #13        37 58 36 37         0.476       0.000      0.025
 S1   C1   C2   C6 #12        18 37 37 37         1.814       0.003      0.035
 S1   C1   C6   C2 #8         18 37 37 37        -1.821       0.003      0.035
 C2   C1   C6   S1 #1         37 37 37 18         1.839       0.003      0.035
 C1   C2   C3   H1 #18        37 37 37  5        -1.078       0.000      0.015
 C1   C2   H1   C3 #9         37 37  5 37         1.091       0.000      0.015
 C3   C2   H1   C1 #7         37 37  5 37        -1.087       0.000      0.015
 C2   C3   C4   H2 #19        37 37 37  5        -0.219       0.000      0.015
 C2   C3   H2   C4 #10        37 37  5 37         0.215       0.000      0.015
 C4   C3   H2   C2 #8         37 37  5 37        -0.218       0.000      0.015
 N2   C4   C3   C5 #11        40 37 37 37        -9.253       0.086      0.046
 N2   C4   C5   C3 #9         40 37 37 37         9.253       0.086      0.046
 C3   C4   C5   N2 #5         37 37 37 40        -9.134       0.084      0.046
 C4   C5   C6   H3 #20        37 37 37  5        -0.279       0.000      0.015
 C4   C5   H3   C6 #12        37 37  5 37         0.278       0.000      0.015
 C6   C5   H3   C4 #10        37 37  5 37        -0.274       0.000      0.015
 C1   C6   C5   H4 #21        37 37 37  5         1.014       0.000      0.015
 C1   C6   H4   C5 #11        37 37  5 37        -1.028       0.000      0.015
 C5   C6   H4   C1 #7         37 37  5 37         1.020       0.000      0.015
 N1   C7   N3   C8 #14        62 37 58 37        -0.923       0.001      0.035
 N1   C7   C8   N3 #6         62 37 37 58         0.894       0.001      0.035
 N3   C7   C8   N1 #4         58 37 37 62        -0.861       0.001      0.035
 C7   C8   C9   H7 #24        37 37 37  5         0.511       0.000      0.015
 C7   C8   H7   C9 #15        37 37  5 37        -0.507       0.000      0.015
 C9   C8   H7   C7 #13        37 37  5 37         0.505       0.000      0.015
 C8   C9   C10  H10 #27       37 37 37  5         0.213       0.000      0.015
 C8   C9   H10  C10 #16       37 37  5 37        -0.214       0.000      0.015
 C10  C9   H10  C8 #14        37 37  5 37         0.215       0.000      0.015
 C9   C10  C11  H9 #26        37 37 37  5        -0.076       0.000      0.015
 C9   C10  H9   C11 #17       37 37  5 37         0.078       0.000      0.015
 C11  C10  H9   C9 #15        37 37  5 37        -0.078       0.000      0.015
 N3   C11  C10  H8 #25        58 37 37  5         0.165       0.000      0.035
 N3   C11  H8   C10 #16       58 37  5 37        -0.159       0.000      0.035
 C10  C11  H8   N3 #6         37 37  5 58         0.171       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7766


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   N1 #4      C7 #13     N3       18  62  37  58     0      15.402     0.254   0.000   3.600   0.000
 S1   N1 #4      C7 #13     C8       18  62  37  37     0    -165.668     0.221   0.000   3.600   0.000
 S1   C1 #7      C2 #8      C3       18  37  37  37     0    -179.594     0.000   0.000   7.000   0.000
 S1   C1 #7      C2 #8      H1       18  37  37   5     0      -0.845     0.002   0.000   7.000   0.000
 S1   C1 #7      C6 #12     C5       18  37  37  37     0     179.644     0.000   0.000   7.000   0.000
 S1   C1 #7      C6 #12     H4       18  37  37   5     0       0.823     0.001   0.000   7.000   0.000
 O1   S1 #1      N1 #4      C7       32  18  62  37     0      95.331     0.319   0.000   0.000   0.500
 O1   S1 #1      C1 #7      C2       32  18  37  37     0      30.489    -0.707  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #7      C6       32  18  37  37     0    -147.420    -0.639  -0.173  -0.965  -0.610
 O2   S1 #1      N1 #4      C7       32  18  62  37     0     -36.150     0.171   0.000   0.000   0.500
 O2   S1 #1      C1 #7      C2       32  18  37  37     0     149.762    -0.565  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #7      C6       32  18  37  37     0     -28.148    -0.712  -0.173  -0.965  -0.610
 N1   S1 #1      C1 #7      C2       62  18  37  37     0     -91.062    -1.358   0.000  -1.200  -0.300
 N1   S1 #1      C1 #7      C6       62  18  37  37     0      91.028    -1.358   0.000  -1.200  -0.300
 N1   C7 #13     N3 #6      C11      62  37  58  37     0    -179.774     0.000   0.000   6.000   0.000
 N1   C7 #13     N3 #6      H11      62  37  58  36     0       0.784     0.001   0.000   6.000   0.000
 N1   C7 #13     C8 #14     C9       62  37  37  37     0    -179.985     0.000   0.000   7.000   0.000
 N1   C7 #13     C8 #14     H7       62  37  37   5     0       0.604     0.001   0.000   7.000   0.000
 N2   C4 #10     C3 #9      C2       40  37  37  37     0     174.555     0.063   0.000   7.000   0.000
 N2   C4 #10     C3 #9      H2       40  37  37   5     0      -5.191     0.057   0.000   7.000   0.000
 N2   C4 #10     C5 #11     C6       40  37  37  37     0    -174.498     0.064   0.000   7.000   0.000
 N2   C4 #10     C5 #11     H3       40  37  37   5     0       5.179     0.057   0.000   7.000   0.000
 N3   C7 #13     C8 #14     C9       58  37  37  37     0      -0.983     0.002   0.000   7.000   0.000
 N3   C7 #13     C8 #14     H7       58  37  37   5     0     179.606     0.000   0.000   7.000   0.000
 N3   C11 #17    C10 #16    C9       58  37  37  37     0      -0.099     0.000   0.000   7.000   0.000
 N3   C11 #17    C10 #16    H9       58  37  37   5     0     179.990     0.000   0.000   7.000   0.000
 C1   S1 #1      N1 #4      C7       37  18  62  37     0    -149.955     0.251   0.000   0.000   0.500
 C1   C2 #8      C3 #9      C4       37  37  37  37     0      -1.796     0.007   0.000   7.000   0.000
 C1   C2 #8      C3 #9      H2       37  37  37   5     0     177.954     0.009   0.000   7.000   0.000
 C1   C6 #12     C5 #11     C4       37  37  37  37     0       1.679     0.006   0.000   7.000   0.000
 C1   C6 #12     C5 #11     H3       37  37  37   5     0    -178.002     0.009   0.000   7.000   0.000
 C2   C1 #7      C6 #12     C5       37  37  37  37     0       1.763     0.007   0.000   7.000   0.000
 C2   C1 #7      C6 #12     H4       37  37  37   5     0    -177.058     0.018   0.000   7.000   0.000
 C2   C3 #9      C4 #10     C5       37  37  37  37     0       5.134     0.056   0.000   7.000   0.000
 C3   C2 #8      C1 #7      C6       37  37  37  37     0      -1.705     0.006   0.000   7.000   0.000
 C3   C4 #10     N2 #5      H5       37  37  40  28     0      29.740     3.015   0.715   2.628   3.355
 C3   C4 #10     N2 #5      H6       37  37  40  28     0     160.313     1.134   0.715   2.628   3.355
 C3   C4 #10     C5 #11     C6       37  37  37  37     0      -5.076     0.055   0.000   7.000   0.000
 C3   C4 #10     C5 #11     H3       37  37  37   5     0     174.601     0.062   0.000   7.000   0.000
 C4   C3 #9      C2 #8      H1       37  37  37   5     0     179.451     0.001   0.000   7.000   0.000
 C4   C5 #11     C6 #12     H4       37  37  37   5     0    -179.491     0.001   0.000   7.000   0.000
 C5   C4 #10     N2 #5      H5       37  37  40  28     0    -160.977     1.064   0.715   2.628   3.355
 C5   C4 #10     N2 #5      H6       37  37  40  28     0     -30.404     2.981   0.715   2.628   3.355
 C5   C4 #10     C3 #9      H2       37  37  37   5     0    -174.613     0.062   0.000   7.000   0.000
 C6   C1 #7      C2 #8      H1       37  37  37   5     0     177.044     0.019   0.000   7.000   0.000
 C7   N3 #6      C11 #17    C10      37  58  37  37     0      -0.736     0.001   0.000   6.000   0.000
 C7   N3 #6      C11 #17    H8       37  58  37   5     0     179.447     0.001   0.000   6.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0       0.243     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     H10      37  37  37   5     0    -179.511     0.001   0.000   7.000   0.000
 C8   C7 #13     N3 #6      C11      37  37  58  37     0       1.256     0.003   0.000   6.000   0.000
 C8   C7 #13     N3 #6      H11      37  37  58  36     0    -178.187     0.006   0.000   6.000   0.000
 C8   C9 #15     C10 #16    C11      37  37  37  37     0       0.313     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H9       37  37  37   5     0    -179.776     0.000   0.000   7.000   0.000
 C9   C10 #16    C11 #17    H8       37  37  37   5     0     179.703     0.000   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H7       37  37  37   5     0     179.656     0.000   0.000   7.000   0.000
 C10  C11 #17    N3 #6      H11      37  37  58  36     0     178.686     0.003   0.000   6.000   0.000
 C11  C10 #16    C9 #15     H10      37  37  37   5     0    -179.935     0.000   0.000   7.000   0.000
 H1   C2 #8      C3 #9      H2        5  37  37   5     0      -0.799     0.001   0.000   7.000   0.000
 H3   C5 #11     C6 #12     H4        5  37  37   5     0       0.828     0.001   0.000   7.000   0.000
 H7   C8 #14     C9 #15     H10       5  37  37   5     0      -0.098     0.000   0.000   7.000   0.000
 H8   C11 #17    N3 #6      H11       5  37  58  36     0      -1.131     0.002   0.000   6.000   0.000
 H8   C11 #17    C10 #16    H9        5  37  37   5     0      -0.209     0.000   0.000   7.000   0.000
 H9   C10 #16    C9 #15     H10       5  37  37   5     0      -0.023     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.6562


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.754    37.035    69.653   -32.618   -59.859     4.070

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N3 #6      S1 #1       2.855    2.444    4.313   -1.869  -13.029  3.853  0.134 
 N3 #6      O1 #2       3.681   -0.074    0.066   -0.140   10.356  3.650  0.074 
 N3 #6      O2 #3       2.529    2.923    4.504   -1.582   14.982  3.650  0.074 
 C1 #7      N2 #5       4.192   -0.065    0.044   -0.109    0.634  4.055  0.068 
 C1 #7      N3 #6       4.421   -0.048    0.016   -0.064    0.120  3.975  0.064 
 C2 #8      O1 #2       2.923    1.210    2.120   -0.910    8.167  3.955  0.064 
 C2 #8      O2 #3       3.816   -0.061    0.101   -0.162    6.280  3.955  0.064 
 C2 #8      N1 #4       3.546    0.110    0.514   -0.403    2.993  4.174  0.070 
 C2 #8      N2 #5       3.707   -0.035    0.209   -0.244    8.950  4.055  0.068 
 C3 #9      S1 #1       4.063   -0.133    0.150   -0.283   -7.712  4.100  0.133 
 C3 #9      O1 #2       4.290   -0.053    0.022   -0.076    7.460  3.955  0.064 
 C3 #9      N1 #4       4.774   -0.046    0.012   -0.058    2.975  4.174  0.070 
 C4 #10     S1 #1       4.592   -0.096    0.030   -0.127    6.074  4.100  0.133 
 C4 #10     C1 #7       2.796    3.945    5.792   -1.847   -0.079  4.193  0.068 
 C5 #11     S1 #1       4.066   -0.133    0.148   -0.281   -7.706  4.100  0.133 
 C5 #11     O2 #3       4.299   -0.053    0.022   -0.075    7.445  3.955  0.064 
 C5 #11     N1 #4       4.777   -0.046    0.012   -0.058    2.973  4.174  0.070 
 C5 #11     C2 #8       2.791    4.011    5.879   -1.868    1.972  4.193  0.068 
 C6 #12     O1 #2       3.797   -0.060    0.108   -0.168    6.312  3.955  0.064 
 C6 #12     O2 #3       2.928    1.187    2.088   -0.901    8.155  3.955  0.064 
 C6 #12     N1 #4       3.551    0.106    0.506   -0.400    2.989  4.174  0.070 
 C6 #12     N2 #5       3.707   -0.035    0.209   -0.244    8.948  4.055  0.068 
 C6 #12     C3 #9       2.792    3.999    5.862   -1.864    1.972  4.193  0.068 
 C7 #13     O1 #2       3.380    0.085    0.443   -0.358   -5.145  3.955  0.064 
 C7 #13     O2 #3       2.883    1.432    2.426   -0.994   -6.015  3.955  0.064 
 C7 #13     C1 #7       3.934   -0.054    0.151   -0.205   -0.061  4.193  0.068 
 C7 #13     C6 #12      4.561   -0.055    0.023   -0.078   -1.177  4.193  0.068 
 C8 #14     S1 #1       3.824   -0.100    0.321   -0.420   -8.187  4.100  0.133 
 C8 #14     O1 #2       4.538   -0.041    0.011   -0.052    7.056  3.955  0.064 
 C8 #14     O2 #3       4.288   -0.053    0.023   -0.076    7.463  3.955  0.064 
 C9 #15     S1 #1       4.939   -0.067    0.012   -0.078   -8.478  4.100  0.133 
 C9 #15     N1 #4       3.669    0.021    0.344   -0.323    2.894  4.174  0.070 
 C9 #15     N3 #6       2.721    2.875    4.356   -1.481    2.413  3.975  0.064 
 C10 #16    N1 #4       4.153   -0.070    0.074   -0.144    3.414  4.174  0.070 
 C10 #16    C7 #13      2.800    3.884    5.713   -1.829   -1.429  4.193  0.068 
 C11 #17    S1 #1       4.177   -0.131    0.105   -0.236   14.075  4.100  0.133 
 C11 #17    O2 #3       3.699   -0.050    0.149   -0.199  -12.147  3.955  0.064 
 C11 #17    N1 #4       3.623    0.049    0.399   -0.351   -4.121  4.174  0.070 
 C11 #17    C8 #14      2.743    4.733    6.819   -2.085   -2.822  4.193  0.068 
 H1 #18     S1 #1       2.897    0.357    0.837   -0.480   10.764  3.643  0.054 
 H1 #18     O1 #2       2.572    0.421    0.816   -0.396  -12.350  3.368  0.034 
 H1 #18     N1 #4       3.595   -0.024    0.046   -0.070   -3.937  3.763  0.026 
 H1 #18     C4 #10      3.414   -0.006    0.091   -0.098    1.078  3.793  0.025 
 H1 #18     C5 #11      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H1 #18     C6 #12      3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #19     N2 #5       2.667    0.474    0.861   -0.387  -12.373  3.563  0.030 
 H2 #19     C1 #7       3.388   -0.002    0.100   -0.103   -0.098  3.793  0.025 
 H2 #19     C5 #11      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H2 #19     C6 #12      3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H2 #19     H1 #18      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H3 #20     N2 #5       2.665    0.479    0.869   -0.389  -12.383  3.563  0.030 
 H3 #20     C1 #7       3.389   -0.003    0.100   -0.102   -0.098  3.793  0.025 
 H3 #20     C2 #8       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H3 #20     C3 #9       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4 #21     S1 #1       2.909    0.333    0.800   -0.467   10.720  3.643  0.054 
 H4 #21     O2 #3       2.569    0.427    0.825   -0.398  -12.362  3.368  0.034 
 H4 #21     N1 #4       3.606   -0.024    0.045   -0.069   -3.925  3.763  0.026 
 H4 #21     C2 #8       3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H4 #21     C3 #9       3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H4 #21     C4 #10      3.413   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H4 #21     H3 #20      2.467    0.061    0.206   -0.144    2.227  2.970  0.022 
 H5 #22     C3 #9       2.584    0.413    0.786   -0.373   -5.673  3.403  0.031 
 H5 #22     C5 #11      3.280   -0.030    0.050   -0.080   -4.487  3.403  0.031 
 H5 #22     H2 #19      2.423    0.015    0.121   -0.106    8.058  2.792  0.021 
 H6 #23     C3 #9       3.279   -0.030    0.050   -0.080   -4.488  3.403  0.031 
 H6 #23     C5 #11      2.588    0.404    0.772   -0.369   -5.664  3.403  0.031 
 H6 #23     H3 #20      2.427    0.014    0.119   -0.105    8.045  2.792  0.021 
 H7 #24     N1 #4       2.643    0.885    1.394   -0.509   -3.997  3.763  0.026 
 H7 #24     N3 #6       3.342   -0.032    0.042   -0.075   -1.971  3.409  0.033 
 H7 #24     C10 #16     3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H7 #24     C11 #17     3.832   -0.024    0.022   -0.046    2.707  3.793  0.025 
 H8 #25     C7 #13      3.321    0.010    0.127   -0.117    1.208  3.793  0.025 
 H8 #25     C8 #14      3.823   -0.024    0.022   -0.047   -1.929  3.793  0.025 
 H8 #25     C9 #15      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H9 #26     N3 #6       3.342   -0.032    0.042   -0.075   -1.971  3.409  0.033 
 H9 #26     C7 #13      3.886   -0.024    0.018   -0.042    1.380  3.793  0.025 
 H9 #26     C8 #14      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #26     H8 #25      2.541    0.027    0.146   -0.119    2.163  2.970  0.022 
 H10 #27    C7 #13      3.419   -0.007    0.090   -0.097    1.174  3.793  0.025 
 H10 #27    C11 #17     3.380   -0.001    0.103   -0.104    2.298  3.793  0.025 
 H10 #27    H7 #24      2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H10 #27    H9 #26      2.494    0.047    0.181   -0.134    2.202  2.970  0.022 
 H11 #28    S1 #1       2.408    1.459    2.467   -1.009   52.424  3.305  0.065 
 H11 #28    O2 #3       1.650    1.170    1.704   -0.534  -58.017  2.494  0.019 
 H11 #28    N1 #4       2.554   -0.014    0.034   -0.048  -12.592  2.707  0.016 
 H11 #28    C8 #14      3.273   -0.029    0.051   -0.081   -5.137  3.403  0.031 
 H11 #28    C10 #16     3.297   -0.030    0.047   -0.077   -5.101  3.403  0.031 
 H11 #28    H8 #25      2.328    0.055    0.193   -0.138    7.180  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  PYRIDOXAL                                                   981051406          

 
 
 New Structure Name/Conformational Index: BIHKEI01

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           9           8
  EXOCYCLIC MULT BOND          12           5
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OM2    O2 #2       OR     O3 #3       OR     N1 #4       NPD+
 C1 #5       CB     C2 #6       CB     C3 #7       CR     C4 #8       CB  
 C5 #9       CB     C6 #10      CR     C7 #11      CR     C8 #12      CB  
 H23 #13     HOR    H3 #14      HPD+   H131 #15    HC     H132 #16    HC  
 H133 #17    HC     H14 #18     HC     H161 #19    HC     H162 #20    HC  
 H17 #21     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        35    O2 #2         6    O3 #3         6    N1 #4        58
 C1 #5        37    C2 #6        37    C3 #7         1    C4 #8        37
 C5 #9        37    C6 #10        1    C7 #11        1    C8 #12       37
 H23 #13      21    H3 #14       36    H131 #15      5    H132 #16      5
 H133 #17      5    H14 #18       5    H161 #19      5    H162 #20      5
 H17 #21       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -1.000    O2 #2      0.000    O3 #3      0.000    N1 #4      1.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 H23 #13    0.000    H3 #14     0.000    H131 #15   0.000    H132 #16   0.000
 H133 #17   0.000    H14 #18    0.000    H161 #19   0.000    H162 #20   0.000
 H17 #21    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.829    O2 #2     -0.560    O3 #3     -0.680    N1 #4     -0.179
 C1 #5     -0.171    C2 #6      0.217    C3 #7      0.143    C4 #8      0.211
 C5 #9     -0.143    C6 #10     0.423    C7 #11     0.704    C8 #12    -0.143
 H23 #13    0.400    H3 #14     0.457    H131 #15   0.000    H132 #16   0.000
 H133 #17   0.000    H14 #18    0.150    H161 #19   0.000    H162 #20   0.000
 H17 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -42.47321
 
 Bond Stretching          1.89438
 Angle Bending           14.13929
 Out-of-Plane Bending     0.05392
 Stretch-Bend            -0.24419
 Bond Torsion
     Rotatable Bonds      0.85681
     Ring Bonds           2.58779
     Total Torsion        3.44461
 Nonbonded
     vdW Repulsion       41.28979
     vdW Attraction     -20.52426
     Net vdW             20.76553
 Electrostatic          -82.52674
 
     RMS gradient =  2.82E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #5         35   37     0      1.271    1.262    0.009     0.052     9.767
 O2 #2      C6 #10         6    1     0      1.436    1.418    0.018     0.113     5.047
 O2 #2      C7 #11         6    1     0      1.446    1.418    0.028     0.273     5.047
 O3 #3      C7 #11         6    1     0      1.414    1.418   -0.004     0.006     5.047
 O3 #3      H23 #13        6   21     0      0.982    0.972    0.010     0.055     7.794
 N1 #4      C2 #6         58   37     0      1.350    1.326    0.024     0.288     7.432
 N1 #4      C4 #8         58   37     0      1.340    1.326    0.014     0.104     7.432
 N1 #4      H3 #14        58   36     0      1.015    1.019   -0.004     0.009     6.610
 C1 #5      C2 #6         37   37     0      1.411    1.374    0.037     0.516     5.573
 C1 #5      C8 #12        37   37     0      1.399    1.374    0.025     0.235     5.573
 C2 #6      C3 #7         37    1     0      1.503    1.486    0.017     0.095     4.957
 C3 #7      H131 #15       1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H132 #16       1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H133 #17       1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #8      C5 #9         37   37     0      1.366    1.374   -0.008     0.024     5.573
 C4 #8      H14 #18       37    5     0      1.082    1.084   -0.002     0.002     5.306
 C5 #9      C6 #10        37    1     0      1.477    1.486   -0.009     0.031     4.957
 C5 #9      C8 #12        37   37     0      1.380    1.374    0.006     0.015     5.573
 C6 #10     H161 #19       1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     H162 #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #11     C8 #12         1   37     0      1.501    1.486    0.015     0.074     4.957
 C7 #11     H17 #21        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.8944


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C6   O2 #2      C7     1    6    1    0     109.709    106.926      2.783      0.199      1.197
 C7   O3 #3      H23    1    6   21    0     102.328    106.503     -4.175      0.312      0.793
 C2   N1 #4      C4    37   58   37    0     123.615    122.710      0.905      0.018      0.996
 C2   N1 #4      H3    37   58   36    0     117.458    118.713     -1.255      0.023      0.650
 C4   N1 #4      H3    37   58   36    0     118.918    118.713      0.205      0.001      0.650
 O1   C1 #5      C2    35   37   37    0     123.801    131.858     -8.057      1.449      0.964
 O1   C1 #5      C8    35   37   37    0     121.867    131.858     -9.991      2.257      0.964
 C2   C1 #5      C8    37   37   37    0     114.320    119.977     -5.657      0.488      0.669
 N1   C2 #6      C1    58   37   37    0     120.742    120.052      0.690      0.011      1.014
 N1   C2 #6      C3    58   37    1    0     117.255    116.528      0.727      0.012      1.027
 C1   C2 #6      C3    37   37    1    0     121.993    120.419      1.574      0.043      0.803
 C2   C3 #7      H131  37    1    5    0     111.019    109.491      1.528      0.032      0.627
 C2   C3 #7      H132  37    1    5    0     110.456    109.491      0.965      0.013      0.627
 C2   C3 #7      H133  37    1    5    0     110.530    109.491      1.039      0.015      0.627
 H131 C3 #7      H132   5    1    5    0     107.681    108.836     -1.155      0.015      0.516
 H131 C3 #7      H133   5    1    5    0     107.539    108.836     -1.297      0.019      0.516
 H132 C3 #7      H133   5    1    5    0     109.524    108.836      0.688      0.005      0.516
 N1   C4 #8      C5    58   37   37    0     118.767    120.052     -1.285      0.037      1.014
 N1   C4 #8      H14   58   37    5    0     117.081    113.316      3.765      0.212      0.699
 C5   C4 #8      H14   37   37    5    0     124.150    120.571      3.579      0.154      0.563
 C4   C5 #9      C6    37   37    1    0     131.143    120.419     10.724      1.873      0.803
 C4   C5 #9      C8    37   37   37    0     118.976    119.977     -1.001      0.015      0.669
 C6   C5 #9      C8     1   37   37    0     109.795    120.419    -10.624      2.134      0.803
 O2   C6 #10     C5     6    1   37    0     104.661    107.978     -3.317      0.217      0.878
 O2   C6 #10     H161   6    1    5    0     108.857    108.577      0.280      0.001      0.781
 O2   C6 #10     H162   6    1    5    0     108.691    108.577      0.114      0.000      0.781
 C5   C6 #10     H161  37    1    5    0     111.646    109.491      2.155      0.063      0.627
 C5   C6 #10     H162  37    1    5    0     112.447    109.491      2.956      0.118      0.627
 H161 C6 #10     H162   5    1    5    0     110.299    108.836      1.463      0.024      0.516
 O2   C7 #11     O3     6    1    6    0     110.793    111.368     -0.575      0.008      1.156
 O2   C7 #11     C8     6    1   37    0     104.268    107.978     -3.710      0.272      0.878
 O2   C7 #11     H17    6    1    5    0     108.636    108.577      0.059      0.000      0.781
 O3   C7 #11     C8     6    1   37    0     109.450    107.978      1.472      0.041      0.878
 O3   C7 #11     H17    6    1    5    0     110.574    108.577      1.997      0.067      0.781
 C8   C7 #11     H17   37    1    5    0     112.957    109.491      3.466      0.161      0.627
 C1   C8 #12     C5    37   37   37    0     123.508    119.977      3.531      0.178      0.669
 C1   C8 #12     C7    37   37    1    0     127.915    120.419      7.496      0.937      0.803
 C5   C8 #12     C7    37   37    1    0     108.485    120.419    -11.934      2.716      0.803

     TOTAL ANGLE STRAIN ENERGY =    14.1393


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C6   O2 #2      C7     1    6    1    0     109.709      2.783      0.018      0.039      0.309
 C7   O2 #2      C6     1    6    1    0     109.709      2.783      0.028      0.061      0.309
 C7   O3 #3      H23    1    6   21    0     102.328     -4.175     -0.004      0.011      0.256
 H23  O3 #3      C7    21    6    1    0     102.328     -4.175      0.010     -0.015      0.143
 C2   N1 #4      C4    37   58   37    0     123.615      0.905      0.024      0.016      0.300
 C4   N1 #4      C2    37   58   37    0     123.615      0.905      0.014      0.010      0.300
 C2   N1 #4      H3    37   58   36    0     117.458     -1.255      0.024     -0.022      0.300
 H3   N1 #4      C2    36   58   37    0     117.458     -1.255     -0.004      0.001      0.100
 C4   N1 #4      H3    37   58   36    0     118.918      0.205      0.014      0.002      0.300
 H3   N1 #4      C4    36   58   37    0     118.918      0.205     -0.004      0.000      0.100
 O1   C1 #5      C2    35   37   37    0     123.801     -8.057      0.009     -0.053      0.300
 C2   C1 #5      O1    37   37   35    0     123.801     -8.057      0.037     -0.226      0.300
 O1   C1 #5      C8    35   37   37    0     121.867     -9.991      0.009     -0.066      0.300
 C8   C1 #5      O1    37   37   35    0     121.867     -9.991      0.025     -0.187      0.300
 C2   C1 #5      C8    37   37   37    0     114.320     -5.657      0.037      0.217     -0.411
 C8   C1 #5      C2    37   37   37    0     114.320     -5.657      0.025      0.145     -0.411
 N1   C2 #6      C1    58   37   37    0     120.742      0.690      0.024      0.012      0.300
 C1   C2 #6      N1    37   37   58    0     120.742      0.690      0.037      0.019      0.300
 N1   C2 #6      C3    58   37    1    0     117.255      0.727      0.024      0.013      0.300
 C3   C2 #6      N1     1   37   58    0     117.255      0.727      0.017      0.009      0.300
 C1   C2 #6      C3    37   37    1    0     121.993      1.574      0.037      0.046      0.311
 C3   C2 #6      C1     1   37   37    0     121.993      1.574      0.017      0.032      0.485
 C2   C3 #7      H131  37    1    5    0     111.019      1.528      0.017      0.018      0.287
 H131 C3 #7      C2     5    1   37    0     111.019      1.528      0.002      0.001      0.074
 C2   C3 #7      H132  37    1    5    0     110.456      0.965      0.017      0.012      0.287
 H132 C3 #7      C2     5    1   37    0     110.456      0.965      0.002      0.000      0.074
 C2   C3 #7      H133  37    1    5    0     110.530      1.039      0.017      0.012      0.287
 H133 C3 #7      C2     5    1   37    0     110.530      1.039      0.002      0.000      0.074
 H131 C3 #7      H132   5    1    5    0     107.681     -1.155      0.002     -0.001      0.115
 H132 C3 #7      H131   5    1    5    0     107.681     -1.155      0.002     -0.001      0.115
 H131 C3 #7      H133   5    1    5    0     107.539     -1.297      0.002     -0.001      0.115
 H133 C3 #7      H131   5    1    5    0     107.539     -1.297      0.002     -0.001      0.115
 H132 C3 #7      H133   5    1    5    0     109.524      0.688      0.002      0.000      0.115
 H133 C3 #7      H132   5    1    5    0     109.524      0.688      0.002      0.000      0.115
 N1   C4 #8      C5    58   37   37    0     118.767     -1.285      0.014     -0.014      0.300
 C5   C4 #8      N1    37   37   58    0     118.767     -1.285     -0.008      0.007      0.300
 N1   C4 #8      H14   58   37    5    0     117.081      3.765      0.014      0.040      0.300
 H14  C4 #8      N1     5   37   58    0     117.081      3.765     -0.002     -0.002      0.100
 C5   C4 #8      H14   37   37    5    0     124.150      3.579     -0.008     -0.017      0.250
 H14  C4 #8      C5     5   37   37    0     124.150      3.579     -0.002     -0.006      0.279
 C4   C5 #9      C6    37   37    1    0     131.143     10.724     -0.008     -0.064      0.311
 C6   C5 #9      C4     1   37   37    0     131.143     10.724     -0.009     -0.120      0.485
 C4   C5 #9      C8    37   37   37    0     118.976     -1.001     -0.008     -0.008     -0.411
 C8   C5 #9      C4    37   37   37    0     118.976     -1.001      0.006      0.006     -0.411
 C6   C5 #9      C8     1   37   37    0     109.795    -10.624     -0.009      0.119      0.485
 C8   C5 #9      C6    37   37    1    0     109.795    -10.624      0.006     -0.050      0.311
 O2   C6 #10     C5     6    1   37    0     104.661     -3.317      0.018     -0.046      0.310
 C5   C6 #10     O2    37    1    6    0     104.661     -3.317     -0.009      0.012      0.160
 O2   C6 #10     H161   6    1    5    0     108.857      0.280      0.018      0.006      0.436
 H161 C6 #10     O2     5    1    6    0     108.857      0.280      0.001      0.000      0.013
 O2   C6 #10     H162   6    1    5    0     108.691      0.114      0.018      0.002      0.436
 H162 C6 #10     O2     5    1    6    0     108.691      0.114      0.000      0.000      0.013
 C5   C6 #10     H161  37    1    5    0     111.646      2.155     -0.009     -0.014      0.287
 H161 C6 #10     C5     5    1   37    0     111.646      2.155      0.001      0.000      0.074
 C5   C6 #10     H162  37    1    5    0     112.447      2.956     -0.009     -0.020      0.287
 H162 C6 #10     C5     5    1   37    0     112.447      2.956      0.000      0.000      0.074
 H161 C6 #10     H162   5    1    5    0     110.299      1.463      0.001      0.001      0.115
 H162 C6 #10     H161   5    1    5    0     110.299      1.463      0.000      0.000      0.115
 O2   C7 #11     O3     6    1    6    0     110.793     -0.575      0.028     -0.013      0.320
 O3   C7 #11     O2     6    1    6    0     110.793     -0.575     -0.004      0.002      0.320
 O2   C7 #11     C8     6    1   37    0     104.268     -3.710      0.028     -0.081      0.310
 C8   C7 #11     O2    37    1    6    0     104.268     -3.710      0.015     -0.022      0.160
 O2   C7 #11     H17    6    1    5    0     108.636      0.059      0.028      0.002      0.436
 H17  C7 #11     O2     5    1    6    0     108.636      0.059      0.001      0.000      0.013
 O3   C7 #11     C8     6    1   37    0     109.450      1.472     -0.004     -0.005      0.310
 C8   C7 #11     O3    37    1    6    0     109.450      1.472      0.015      0.009      0.160
 O3   C7 #11     H17    6    1    5    0     110.574      1.997     -0.004     -0.009      0.436
 H17  C7 #11     O3     5    1    6    0     110.574      1.997      0.001      0.000      0.013
 C8   C7 #11     H17   37    1    5    0     112.957      3.466      0.015      0.036      0.287
 H17  C7 #11     C8     5    1   37    0     112.957      3.466      0.001      0.001      0.074
 C1   C8 #12     C5    37   37   37    0     123.508      3.531      0.025     -0.090     -0.411
 C5   C8 #12     C1    37   37   37    0     123.508      3.531      0.006     -0.022     -0.411
 C1   C8 #12     C7    37   37    1    0     127.915      7.496      0.025      0.145      0.311
 C7   C8 #12     C1     1   37   37    0     127.915      7.496      0.015      0.133      0.485
 C5   C8 #12     C7    37   37    1    0     108.485    -11.934      0.006     -0.057      0.311
 C7   C8 #12     C5     1   37   37    0     108.485    -11.934      0.015     -0.212      0.485

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2442


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C4   H3 #14        37 58 37 36         1.025       0.001      0.025
 C2   N1   H3   C4 #8         37 58 36 37        -0.962       0.001      0.025
 C4   N1   H3   C2 #6         37 58 36 37         0.976       0.001      0.025
 O1   C1   C2   C8 #12        35 37 37 37        -1.138       0.001      0.035
 O1   C1   C8   C2 #6         35 37 37 37         1.113       0.001      0.035
 C2   C1   C8   O1 #1         37 37 37 35        -1.037       0.001      0.035
 N1   C2   C1   C3 #7         58 37 37  1        -1.000       0.001      0.035
 N1   C2   C3   C1 #5         58 37  1 37         0.967       0.001      0.035
 C1   C2   C3   N1 #4         37 37  1 58        -1.014       0.001      0.035
 N1   C4   C5   H14 #18       58 37 37  5         0.470       0.000      0.035
 N1   C4   H14  C5 #9         58 37  5 37        -0.463       0.000      0.035
 C5   C4   H14  N1 #4         37 37  5 58         0.498       0.000      0.035
 C4   C5   C6   C8 #12        37 37  1 37        -3.297       0.010      0.040
 C4   C5   C8   C6 #10        37 37 37  1         2.838       0.007      0.040
 C6   C5   C8   C4 #8          1 37 37 37        -2.638       0.006      0.040
 C1   C8   C5   C7 #11        37 37 37  1        -3.080       0.008      0.040
 C1   C8   C7   C5 #9         37 37  1 37         3.256       0.009      0.040
 C5   C8   C7   C1 #5         37 37  1 37        -2.708       0.006      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0539


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #5      C2 #6      N1       35  37  37  58     0     176.857     0.021   0.000   7.000   0.000
 O1   C1 #5      C2 #6      C3       35  37  37   1     0      -1.963     0.008   0.000   7.000   0.000
 O1   C1 #5      C8 #12     C5       35  37  37  37     0    -175.603     0.041   0.000   7.000   0.000
 O1   C1 #5      C8 #12     C7       35  37  37   1     0       0.491     0.001   0.000   7.000   0.000
 O2   C6 #10     C5 #9      C4        6   1  37  37     0    -171.448     0.007   0.000   0.000   0.150
 O2   C6 #10     C5 #9      C8        6   1  37  37     5      12.057     0.000   0.000   0.000   0.000
 O2   C7 #11     O3 #3      H23       6   1   6  21     0     159.299    -0.462   1.488  -3.401  -0.320
 O2   C7 #11     C8 #12     C1        6   1  37  37     0     174.677     0.003   0.000   0.000   0.150
 O2   C7 #11     C8 #12     C5        6   1  37  37     5      -8.756     0.000   0.000   0.000   0.000
 O3   C7 #11     O2 #2      C6        6   1   6   1     0    -101.038    -0.033   0.229  -0.710   0.722
 O3   C7 #11     C8 #12     C1        6   1  37  37     0     -66.751     0.005   0.000   0.000   0.150
 O3   C7 #11     C8 #12     C5        6   1  37  37     0     109.816     0.140   0.000   0.000   0.150
 N1   C2 #6      C1 #5      C8       58  37  37  37     0      -1.894     0.008   0.000   7.000   0.000
 N1   C2 #6      C3 #7      H131     58  37   1   5     0       2.904     0.199   0.000   0.000   0.200
 N1   C2 #6      C3 #7      H132     58  37   1   5     0    -116.475     0.198   0.000   0.000   0.200
 N1   C2 #6      C3 #7      H133     58  37   1   5     0     122.154     0.199   0.000   0.000   0.200
 N1   C4 #8      C5 #9      C6       58  37  37   1     0    -176.397     0.028   0.000   7.000   0.000
 N1   C4 #8      C5 #9      C8       58  37  37  37     0      -0.166     0.000   0.000   7.000   0.000
 C1   C2 #6      N1 #4      C4       37  37  58  37     0      -0.309     0.000   0.000   6.000   0.000
 C1   C2 #6      N1 #4      H3       37  37  58  36     0    -179.154     0.001   0.000   6.000   0.000
 C1   C2 #6      C3 #7      H131     37  37   1   5     0    -178.236     0.000   0.000  -0.420   0.391
 C1   C2 #6      C3 #7      H132     37  37   1   5     0      62.384    -0.328   0.000  -0.420   0.391
 C1   C2 #6      C3 #7      H133     37  37   1   5     0     -58.986    -0.308   0.000  -0.420   0.391
 C1   C8 #12     C5 #9      C4       37  37  37  37     0      -2.236     0.011   0.000   7.000   0.000
 C1   C8 #12     C5 #9      C6       37  37  37   1     0     174.748     0.059   0.000   7.000   0.000
 C1   C8 #12     C7 #11     H17      37  37   1   5     0      56.914    -0.292   0.000  -0.420   0.391
 C2   N1 #4      C4 #8      C5       37  58  37  37     0       1.414     0.004   0.000   6.000   0.000
 C2   N1 #4      C4 #8      H14      37  58  37   5     0    -178.058     0.007   0.000   6.000   0.000
 C2   C1 #5      C8 #12     C5       37  37  37  37     0       3.176     0.021   0.000   7.000   0.000
 C2   C1 #5      C8 #12     C7       37  37  37   1     0     179.270     0.001   0.000   7.000   0.000
 C3   C2 #6      N1 #4      C4        1  37  58  37     0     178.566     0.004   0.000   6.000   0.000
 C3   C2 #6      N1 #4      H3        1  37  58  36     0      -0.279     0.000   0.000   6.000   0.000
 C3   C2 #6      C1 #5      C8        1  37  37  37     0     179.285     0.001   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H161     37  37   1   5     0      70.954    -0.344   0.000  -0.420   0.391
 C4   C5 #9      C6 #10     H162     37  37   1   5     0     -53.642    -0.262   0.000  -0.420   0.391
 C4   C5 #9      C8 #12     C7       37  37  37   1     0    -178.987     0.002   0.000   7.000   0.000
 C5   C4 #8      N1 #4      H3       37  37  58  36     0    -179.757     0.000   0.000   6.000   0.000
 C5   C6 #10     O2 #2      C7       37   1   6   1     5     -17.822     0.300   0.000  -0.200   0.400
 C5   C8 #12     C7 #11     H17      37  37   1   5     0    -126.519     0.108   0.000  -0.420   0.391
 C6   O2 #2      C7 #11     C8        1   6   1  37     5      16.614     0.313   0.000  -0.200   0.400
 C6   O2 #2      C7 #11     H17       1   6   1   5     0     137.310     0.683   0.571   0.319   0.570
 C6   C5 #9      C4 #8      H14       1  37  37   5     0       3.036     0.020   0.000   7.000   0.000
 C6   C5 #9      C8 #12     C7        1  37  37   1     5      -2.004     0.007   0.000   6.000   0.000
 C7   O2 #2      C6 #10     H161      1   6   1   5     0     101.668     0.982   0.571   0.319   0.570
 C7   O2 #2      C6 #10     H162      1   6   1   5     0    -138.163     0.665   0.571   0.319   0.570
 C8   C5 #9      C4 #8      H14      37  37  37   5     0     179.266     0.001   0.000   7.000   0.000
 C8   C5 #9      C6 #10     H161     37  37   1   5     0    -105.541    -0.052   0.000  -0.420   0.391
 C8   C5 #9      C6 #10     H162     37  37   1   5     0     129.863     0.118   0.000  -0.420   0.391
 C8   C7 #11     O3 #3      H23      37   1   6  21     0      44.863     1.190   0.712   1.320  -0.507
 H23  O3 #3      C7 #11     H17      21   6   1   5     0     -80.194     0.169   0.596  -0.276   0.346
 H3   N1 #4      C4 #8      H14      36  58  37   5     0       0.770     0.001   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.4446


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -60.904    20.766    41.290   -20.524   -82.527     0.857

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       4.340   -0.054    0.023   -0.077   35.119  4.012  0.065 
 O3 #3      O1 #1       3.214    0.375    0.919   -0.544   57.349  4.012  0.065 
 N1 #4      O1 #1       3.577    0.011    0.309   -0.298   10.191  4.049  0.066 
 C1 #5      O2 #2       3.694   -0.050    0.140   -0.190    6.371  3.936  0.063 
 C1 #5      O3 #3       3.138    0.394    0.939   -0.545    9.083  3.936  0.063 
 C2 #6      O3 #3       4.380   -0.047    0.016   -0.062  -11.087  3.936  0.063 
 C3 #7      O1 #1       2.923    2.244    3.562   -1.318   -9.967  4.141  0.069 
 C4 #8      O1 #1       4.084   -0.067    0.119   -0.186  -14.050  4.251  0.072 
 C4 #8      O2 #2       3.649   -0.043    0.162   -0.205   -7.955  3.936  0.063 
 C4 #8      O3 #3       4.432   -0.044    0.013   -0.058  -10.631  3.936  0.063 
 C4 #8      C1 #5       2.815    3.694    5.465   -1.770   -3.137  4.193  0.068 
 C4 #8      C3 #7       3.706   -0.029    0.218   -0.247    2.008  4.075  0.067 
 C5 #9      O1 #1       3.603    0.121    0.541   -0.420    8.110  4.251  0.072 
 C5 #9      O3 #3       3.237    0.221    0.668   -0.447    7.394  3.936  0.063 
 C5 #9      C2 #6       2.746    4.683    6.753   -2.070   -2.780  4.193  0.068 
 C5 #9      C3 #7       4.245   -0.063    0.039   -0.102   -1.592  4.075  0.067 
 C6 #10     O1 #1       4.658   -0.049    0.015   -0.064  -24.764  4.141  0.069 
 C6 #10     O3 #3       3.190    0.122    0.525   -0.403  -22.137  3.771  0.068 
 C6 #10     N1 #4       3.758   -0.068    0.084   -0.152   -4.958  3.819  0.068 
 C6 #10     C1 #5       3.682   -0.022    0.236   -0.258   -4.833  4.075  0.067 
 C6 #10     C2 #6       4.204   -0.064    0.045   -0.108    7.190  4.075  0.067 
 C7 #11     O1 #1       2.994    1.707    2.838   -1.131  -47.722  4.141  0.069 
 C7 #11     N1 #4       4.162   -0.055    0.022   -0.078   -9.928  3.819  0.068 
 C7 #11     C2 #6       3.811   -0.051    0.155   -0.206    9.871  4.075  0.067 
 C7 #11     C4 #8       3.632   -0.004    0.278   -0.281   10.039  4.075  0.067 
 C8 #12     N1 #4       2.680    3.353    4.985   -1.632    2.343  3.975  0.064 
 C8 #12     C3 #7       3.774   -0.045    0.174   -0.219   -1.341  4.075  0.067 
 H23 #13    O1 #1       2.463    0.000    0.070   -0.070  -43.818  2.768  0.016 
 H23 #13    C1 #5       2.639    0.306    0.631   -0.325   -8.445  3.403  0.031 
 H23 #13    C5 #9       3.444   -0.031    0.027   -0.058   -5.455  3.403  0.031 
 H23 #13    C8 #12      2.347    1.300    1.989   -0.689   -5.965  3.403  0.031 
 H3 #14     C1 #5       3.303   -0.030    0.046   -0.076   -5.804  3.403  0.031 
 H3 #14     C3 #7       2.543    0.318    0.659   -0.341    6.298  3.276  0.033 
 H3 #14     C5 #9       3.247   -0.028    0.057   -0.085   -4.954  3.403  0.031 
 H3 #14     C8 #12      3.695   -0.026    0.011   -0.037   -5.815  3.403  0.031 
 H131 #15   O1 #1       3.989   -0.024    0.017   -0.041    0.000  3.879  0.025 
 H131 #15   N1 #4       2.520    0.614    1.077   -0.463    0.000  3.409  0.033 
 H131 #15   C1 #5       3.451   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H131 #15   C4 #8       3.860   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H131 #15   H3 #14      2.175    0.193    0.406   -0.213    0.000  2.792  0.021 
 H132 #16   O1 #1       2.959    0.306    0.592   -0.286    0.000  3.879  0.025 
 H132 #16   N1 #4       3.139   -0.020    0.092   -0.112    0.000  3.409  0.033 
 H132 #16   C1 #5       2.877    0.329    0.623   -0.294    0.000  3.793  0.025 
 H133 #17   O1 #1       2.940    0.335    0.633   -0.298    0.000  3.879  0.025 
 H133 #17   N1 #4       3.174   -0.024    0.081   -0.105    0.000  3.409  0.033 
 H133 #17   C1 #5       2.856    0.363    0.671   -0.308    0.000  3.793  0.025 
 H14 #18    C1 #5       3.894   -0.024    0.018   -0.041   -2.160  3.793  0.025 
 H14 #18    C2 #6       3.318    0.011    0.128   -0.117    2.412  3.793  0.025 
 H14 #18    C6 #10      2.954    0.103    0.306   -0.203    5.267  3.599  0.028 
 H14 #18    C8 #12      3.377   -0.001    0.104   -0.105   -1.564  3.793  0.025 
 H14 #18    H3 #14      2.325    0.057    0.196   -0.139    7.190  2.792  0.021 
 H161 #19   O3 #3       3.335   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H161 #19   C4 #8       3.022    0.156    0.371   -0.215    0.000  3.793  0.025 
 H161 #19   C7 #11      2.947    0.109    0.314   -0.206    0.000  3.599  0.028 
 H161 #19   C8 #12      2.990    0.187    0.416   -0.230    0.000  3.793  0.025 
 H162 #20   C4 #8       2.941    0.241    0.496   -0.256    0.000  3.793  0.025 
 H162 #20   C7 #11      3.193    0.001    0.124   -0.122    0.000  3.599  0.028 
 H162 #20   C8 #12      3.157    0.067    0.229   -0.162    0.000  3.793  0.025 
 H162 #20   H14 #18     3.019   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H17 #21    O1 #1       3.048    0.198    0.435   -0.237    0.000  3.879  0.025 
 H17 #21    C1 #5       2.964    0.214    0.457   -0.243    0.000  3.793  0.025 
 H17 #21    C5 #9       3.145    0.073    0.239   -0.166    0.000  3.793  0.025 
 H17 #21    C6 #10      3.188    0.003    0.126   -0.124    0.000  3.599  0.028 
 H17 #21    H23 #13     2.381    0.030    0.149   -0.119    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  5-FLUORO-1-(TETRAHYDRO-2-FURYL)-URACIL (BETA FORM) TEGAFUR  981051406          

 
 
 New Structure Name/Conformational Index: BIPDEJ02

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          14
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CONN   O1 #3       O=CN   N2 #4       NC=O
 C2 #5       C=ON   O2 #6       O=CN   C3 #7       C=C    F1 #8       F   
 C4 #9       C=C    C5 #10      CR     C6 #11      CR     C7 #12      CR  
 C8 #13      CR     O3 #14      OR     H2 #15      HNCO   H4 #16      HC  
 H5 #17      HC     H61 #18     HC     H62 #19     HC     H71 #20     HC  
 H72 #21     HC     H81 #22     HC     H82 #23     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         3    O1 #3         7    N2 #4        10
 C2 #5         3    O2 #6         7    C3 #7         2    F1 #8        11
 C4 #9         2    C5 #10        1    C6 #11        1    C7 #12        1
 C8 #13        1    O3 #14        6    H2 #15       28    H4 #16        5
 H5 #17        5    H61 #18       5    H62 #19       5    H71 #20       5
 H72 #21       5    H81 #22       5    H82 #23       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    O1 #3      0.000    N2 #4      0.000
 C2 #5      0.000    O2 #6      0.000    C3 #7      0.000    F1 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    O3 #14     0.000    H2 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H61 #18    0.000    H62 #19    0.000    H71 #20    0.000
 H72 #21    0.000    H81 #22    0.000    H82 #23    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.469    C1 #2      0.690    O1 #3     -0.570    N2 #4     -0.490
 C2 #5      0.616    O2 #6     -0.570    C3 #7      0.164    F1 #8     -0.149
 C4 #9     -0.041    C5 #10     0.580    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.280    O3 #14    -0.560    H2 #15     0.370    H4 #16     0.150
 H5 #17     0.000    H61 #18    0.000    H62 #19    0.000    H71 #20    0.000
 H72 #21    0.000    H81 #22    0.000    H82 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -70.08177
 
 Bond Stretching          1.17056
 Angle Bending            8.33035
 Out-of-Plane Bending    -0.00774
 Stretch-Bend             0.06128
 Bond Torsion
     Rotatable Bonds      0.00173
     Ring Bonds           2.48318
     Total Torsion        2.48491
 Nonbonded
     vdW Repulsion       38.07430
     vdW Attraction     -21.35834
     Net vdW             16.71596
 Electrostatic          -98.83708
 
     RMS gradient =  4.07E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         10    3     0      1.393    1.369    0.024     0.229     5.829
 N1 #1      C4 #9         10    2     0      1.385    1.362    0.023     0.226     6.329
 N1 #1      C5 #10        10    1     0      1.463    1.436    0.027     0.228     4.664
 C1 #2      O1 #3          3    7     0      1.229    1.222    0.007     0.043    12.950
 C1 #2      N2 #4          3   10     0      1.373    1.369    0.004     0.007     5.829
 N2 #4      C2 #5         10    3     0      1.370    1.369    0.001     0.001     5.829
 N2 #4      H2 #15        10   28     0      1.008    1.015   -0.007     0.022     6.663
 C2 #5      O2 #6          3    7     0      1.226    1.222    0.004     0.011    12.950
 C2 #5      C3 #7          3    2     1      1.474    1.468    0.006     0.012     4.565
 C3 #7      F1 #8          2   11     0      1.345    1.350   -0.005     0.009     6.283
 C3 #7      C4 #9          2    2     0      1.332    1.333   -0.001     0.000     9.505
 C4 #9      H4 #16         2    5     0      1.085    1.083    0.002     0.001     5.170
 C5 #10     C6 #11         1    1     0      1.527    1.508    0.019     0.110     4.258
 C5 #10     O3 #14         1    6     0      1.440    1.418    0.022     0.174     5.047
 C5 #10     H5 #17         1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #11     C7 #12         1    1     0      1.508    1.508    0.000     0.000     4.258
 C6 #11     H61 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #11     H62 #19        1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #12     C8 #13         1    1     0      1.510    1.508    0.002     0.002     4.258
 C7 #12     H71 #20        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #12     H72 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #13     O3 #14         1    6     0      1.433    1.418    0.015     0.081     5.047
 C8 #13     H81 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #13     H82 #23        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.1706


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     121.385    120.703      0.682      0.010      1.000
 C1   N1 #1      C5     3   10    1    0     116.716    119.600     -2.884      0.153      0.821
 C4   N1 #1      C5     2   10    1    0     121.871    118.916      2.955      0.188      1.004
 N1   C1 #2      O1    10    3    7    0     124.011    127.152     -3.141      0.200      0.907
 N1   C1 #2      N2    10    3   10    0     115.815    114.923      0.892      0.028      1.612
 O1   C1 #2      N2     7    3   10    0     120.171    127.152     -6.981      1.016      0.907
 C1   N2 #4      C2     3   10    3    0     126.366    120.274      6.092      0.552      0.709
 C1   N2 #4      H2     3   10   28    0     116.669    120.277     -3.608      0.168      0.575
 C2   N2 #4      H2     3   10   28    0     116.929    120.277     -3.348      0.145      0.575
 N2   C2 #5      O2    10    3    7    0     122.332    127.152     -4.820      0.477      0.907
 N2   C2 #5      C3    10    3    2    1     114.799    111.721      3.078      0.212      1.042
 O2   C2 #5      C3     7    3    2    1     122.867    122.623      0.244      0.001      0.936
 C2   C3 #7      F1     3    2   11    1     117.707    112.876      4.831      0.568      1.150
 C2   C3 #7      C4     3    2    2    1     119.820    111.297      8.523      0.816      0.545
 F1   C3 #7      C4    11    2    2    0     122.472    119.100      3.372      0.265      1.089
 N1   C4 #9      C3    10    2    2    0     121.786    120.828      0.958      0.020      1.003
 N1   C4 #9      H4    10    2    5    0     118.194    114.859      3.335      0.159      0.667
 C3   C4 #9      H4     2    2    5    0     120.020    121.004     -0.984      0.011      0.535
 N1   C5 #10     C6    10    1    1    0     112.889    109.960      2.929      0.193      1.050
 N1   C5 #10     O3    10    1    6    0     110.621    108.568      2.053      0.130      1.432
 N1   C5 #10     H5    10    1    5    0     108.198    107.646      0.552      0.005      0.740
 C6   C5 #10     O3     1    1    6    0     106.862    108.133     -1.271      0.035      0.992
 C6   C5 #10     H5     1    1    5    0     110.294    110.549     -0.255      0.001      0.636
 O3   C5 #10     H5     6    1    5    0     107.872    108.577     -0.705      0.009      0.781
 C5   C6 #11     C7     1    1    1    0     102.890    109.608     -6.718      0.882      0.851
 C5   C6 #11     H61    1    1    5    0     114.544    110.549      3.995      0.216      0.636
 C5   C6 #11     H62    1    1    5    0     109.310    110.549     -1.239      0.022      0.636
 C7   C6 #11     H61    1    1    5    0     113.137    110.549      2.588      0.092      0.636
 C7   C6 #11     H62    1    1    5    0     108.988    110.549     -1.561      0.034      0.636
 H61  C6 #11     H62    5    1    5    0     107.808    108.836     -1.028      0.012      0.516
 C6   C7 #12     C8     1    1    1    0     101.669    109.608     -7.939      1.241      0.851
 C6   C7 #12     H71    1    1    5    0     109.839    110.549     -0.710      0.007      0.636
 C6   C7 #12     H72    1    1    5    0     113.634    110.549      3.085      0.130      0.636
 C8   C7 #12     H71    1    1    5    0     110.172    110.549     -0.377      0.002      0.636
 C8   C7 #12     H72    1    1    5    0     113.007    110.549      2.458      0.083      0.636
 H71  C7 #12     H72    5    1    5    0     108.386    108.836     -0.450      0.002      0.516
 C7   C8 #13     O3     1    1    6    0     106.250    108.133     -1.883      0.078      0.992
 C7   C8 #13     H81    1    1    5    0     112.704    110.549      2.155      0.064      0.636
 C7   C8 #13     H82    1    1    5    0     111.362    110.549      0.813      0.009      0.636
 O3   C8 #13     H81    6    1    5    0     109.700    108.577      1.123      0.021      0.781
 O3   C8 #13     H82    6    1    5    0     107.989    108.577     -0.588      0.006      0.781
 H81  C8 #13     H82    5    1    5    0     108.710    108.836     -0.126      0.000      0.516
 C5   O3 #14     C8     1    6    1    0     108.497    106.926      1.571      0.064      1.197

     TOTAL ANGLE STRAIN ENERGY =     8.3304


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C4     3   10    2    0     121.385      0.682      0.024      0.012      0.300
 C4   N1 #1      C1     2   10    3    0     121.385      0.682      0.023      0.012      0.300
 C1   N1 #1      C5     3   10    1    0     116.716     -2.884      0.024     -0.059      0.340
 C5   N1 #1      C1     1   10    3    0     116.716     -2.884      0.027      0.004     -0.021
 C4   N1 #1      C5     2   10    1    0     121.871      2.955      0.023      0.051      0.300
 C5   N1 #1      C4     1   10    2    0     121.871      2.955      0.027      0.060      0.300
 N1   C1 #2      O1    10    3    7    0     124.011     -3.141      0.024     -0.067      0.353
 O1   C1 #2      N1     7    3   10    0     124.011     -3.141      0.007     -0.041      0.771
 N1   C1 #2      N2    10    3   10    0     115.815      0.892      0.024      0.056      1.050
 N2   C1 #2      N1    10    3   10    0     115.815      0.892      0.004      0.009      1.050
 O1   C1 #2      N2     7    3   10    0     120.171     -6.981      0.007     -0.092      0.771
 N2   C1 #2      O1    10    3    7    0     120.171     -6.981      0.004     -0.025      0.353
 C1   N2 #4      C2     3   10    3    0     126.366      6.092      0.004     -0.013     -0.219
 C2   N2 #4      C1     3   10    3    0     126.366      6.092      0.001     -0.005     -0.219
 C1   N2 #4      H2     3   10   28    0     116.669     -3.608      0.004     -0.005      0.137
 H2   N2 #4      C1    28   10    3    0     116.669     -3.608     -0.007      0.004      0.066
 C2   N2 #4      H2     3   10   28    0     116.929     -3.348      0.001     -0.002      0.137
 H2   N2 #4      C2    28   10    3    0     116.929     -3.348     -0.007      0.004      0.066
 N2   C2 #5      O2    10    3    7    0     122.332     -4.820      0.001     -0.006      0.353
 O2   C2 #5      N2     7    3   10    0     122.332     -4.820      0.004     -0.033      0.771
 N2   C2 #5      C3    10    3    2    1     114.799      3.078      0.001      0.006      0.600
 C3   C2 #5      N2     2    3   10    1     114.799      3.078      0.006      0.014      0.298
 O2   C2 #5      C3     7    3    2    1     122.867      0.244      0.004      0.002      0.794
 C3   C2 #5      O2     2    3    7    1     122.867      0.244      0.006      0.001      0.214
 C2   C3 #7      F1     3    2   11    1     117.707      4.831      0.006      0.022      0.300
 F1   C3 #7      C2    11    2    3    1     117.707      4.831     -0.005     -0.017      0.300
 C2   C3 #7      C4     3    2    2    2     119.820      8.523      0.006      0.014      0.112
 C4   C3 #7      C2     2    2    3    2     119.820      8.523     -0.001     -0.003      0.155
 F1   C3 #7      C4    11    2    2    0     122.472      3.372     -0.005     -0.012      0.300
 C4   C3 #7      F1     2    2   11    0     122.472      3.372     -0.001     -0.002      0.300
 N1   C4 #9      C3    10    2    2    0     121.786      0.958      0.023      0.016      0.300
 C3   C4 #9      N1     2    2   10    0     121.786      0.958     -0.001     -0.001      0.300
 N1   C4 #9      H4    10    2    5    0     118.194      3.335      0.023      0.057      0.300
 H4   C4 #9      N1     5    2   10    0     118.194      3.335      0.002      0.001      0.100
 C3   C4 #9      H4     2    2    5    0     120.020     -0.984     -0.001      0.000      0.207
 H4   C4 #9      C3     5    2    2    0     120.020     -0.984      0.002     -0.001      0.157
 N1   C5 #10     C6    10    1    1    0     112.889      2.929      0.027      0.067      0.338
 C6   C5 #10     N1     1    1   10    0     112.889      2.929      0.019      0.027      0.187
 N1   C5 #10     O3    10    1    6    0     110.621      2.053      0.027      0.041      0.300
 O3   C5 #10     N1     6    1   10    0     110.621      2.053      0.022      0.035      0.300
 N1   C5 #10     H5    10    1    5    0     108.198      0.552      0.027      0.010      0.261
 H5   C5 #10     N1     5    1   10    0     108.198      0.552      0.003      0.000      0.043
 C6   C5 #10     O3     1    1    6    0     106.862     -1.271      0.019     -0.011      0.173
 O3   C5 #10     C6     6    1    1    0     106.862     -1.271      0.022     -0.030      0.417
 C6   C5 #10     H5     1    1    5    0     110.294     -0.255      0.019     -0.003      0.227
 H5   C5 #10     C6     5    1    1    0     110.294     -0.255      0.003      0.000      0.070
 O3   C5 #10     H5     6    1    5    0     107.872     -0.705      0.022     -0.017      0.436
 H5   C5 #10     O3     5    1    6    0     107.872     -0.705      0.003      0.000      0.013
 C5   C6 #11     C7     1    1    1    0     102.890     -6.718      0.019     -0.067      0.206
 C7   C6 #11     C5     1    1    1    0     102.890     -6.718      0.000     -0.001      0.206
 C5   C6 #11     H61    1    1    5    0     114.544      3.995      0.019      0.044      0.227
 H61  C6 #11     C5     5    1    1    0     114.544      3.995      0.001      0.001      0.070
 C5   C6 #11     H62    1    1    5    0     109.310     -1.239      0.019     -0.014      0.227
 H62  C6 #11     C5     5    1    1    0     109.310     -1.239      0.004     -0.001      0.070
 C7   C6 #11     H61    1    1    5    0     113.137      2.588      0.000      0.000      0.227
 H61  C6 #11     C7     5    1    1    0     113.137      2.588      0.001      0.000      0.070
 C7   C6 #11     H62    1    1    5    0     108.988     -1.561      0.000      0.000      0.227
 H62  C6 #11     C7     5    1    1    0     108.988     -1.561      0.004     -0.001      0.070
 H61  C6 #11     H62    5    1    5    0     107.808     -1.028      0.001      0.000      0.115
 H62  C6 #11     H61    5    1    5    0     107.808     -1.028      0.004     -0.001      0.115
 C6   C7 #12     C8     1    1    1    0     101.669     -7.939      0.000     -0.001      0.206
 C8   C7 #12     C6     1    1    1    0     101.669     -7.939      0.002     -0.010      0.206
 C6   C7 #12     H71    1    1    5    0     109.839     -0.710      0.000      0.000      0.227
 H71  C7 #12     C6     5    1    1    0     109.839     -0.710      0.003      0.000      0.070
 C6   C7 #12     H72    1    1    5    0     113.634      3.085      0.000      0.001      0.227
 H72  C7 #12     C6     5    1    1    0     113.634      3.085      0.000      0.000      0.070
 C8   C7 #12     H71    1    1    5    0     110.172     -0.377      0.002     -0.001      0.227
 H71  C7 #12     C8     5    1    1    0     110.172     -0.377      0.003      0.000      0.070
 C8   C7 #12     H72    1    1    5    0     113.007      2.458      0.002      0.003      0.227
 H72  C7 #12     C8     5    1    1    0     113.007      2.458      0.000      0.000      0.070
 H71  C7 #12     H72    5    1    5    0     108.386     -0.450      0.003      0.000      0.115
 H72  C7 #12     H71    5    1    5    0     108.386     -0.450      0.000      0.000      0.115
 C7   C8 #13     O3     1    1    6    0     106.250     -1.883      0.002     -0.002      0.173
 O3   C8 #13     C7     6    1    1    0     106.250     -1.883      0.015     -0.030      0.417
 C7   C8 #13     H81    1    1    5    0     112.704      2.155      0.002      0.003      0.227
 H81  C8 #13     C7     5    1    1    0     112.704      2.155      0.000      0.000      0.070
 C7   C8 #13     H82    1    1    5    0     111.362      0.813      0.002      0.001      0.227
 H82  C8 #13     C7     5    1    1    0     111.362      0.813      0.002      0.000      0.070
 O3   C8 #13     H81    6    1    5    0     109.700      1.123      0.015      0.019      0.436
 H81  C8 #13     O3     5    1    6    0     109.700      1.123      0.000      0.000      0.013
 O3   C8 #13     H82    6    1    5    0     107.989     -0.588      0.015     -0.010      0.436
 H82  C8 #13     O3     5    1    6    0     107.989     -0.588      0.002      0.000      0.013
 H81  C8 #13     H82    5    1    5    0     108.710     -0.126      0.000      0.000      0.115
 H82  C8 #13     H81    5    1    5    0     108.710     -0.126      0.002      0.000      0.115
 C5   O3 #14     C8     1    6    1    0     108.497      1.571      0.022      0.027      0.309
 C8   O3 #14     C5     1    6    1    0     108.497      1.571      0.015      0.019      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0613


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C4   C5 #10         3 10  2  1        -1.703      -0.001     -0.020
 C1   N1   C5   C4 #9          3 10  1  2         1.627      -0.001     -0.020
 C4   N1   C5   C1 #2          2 10  1  3        -1.712      -0.001     -0.020
 N1   C1   O1   N2 #4         10  3  7 10        -0.541       0.001      0.113
 N1   C1   N2   O1 #3         10  3 10  7         0.498       0.001      0.113
 O1   C1   N2   N1 #1          7  3 10 10        -0.519       0.001      0.113
 C1   N2   C2   H2 #15         3 10  3 28         2.045      -0.003     -0.030
 C1   N2   H2   C2 #5          3 10 28  3        -1.842      -0.002     -0.030
 C2   N2   H2   C1 #2          3 10 28  3         1.847      -0.002     -0.030
 N2   C2   O2   C3 #7         10  3  7  2        -0.370       0.000      0.116
 N2   C2   C3   O2 #6         10  3  2  7         0.344       0.000      0.116
 O2   C2   C3   N2 #4          7  3  2 10        -0.372       0.000      0.116
 C2   C3   F1   C4 #9          3  2 11  2        -0.287       0.000      0.020
 C2   C3   C4   F1 #8          3  2  2 11         0.292       0.000      0.020
 F1   C3   C4   C2 #5         11  2  2  3        -0.301       0.000      0.020
 N1   C4   C3   H4 #16        10  2  2  5         0.253       0.000      0.020
 N1   C4   H4   C3 #7         10  2  5  2        -0.244       0.000      0.020
 C3   C4   H4   N1 #1          2  2  5 10         0.249       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0077


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      N2 #4      C2       10   3  10   3     0      -2.092     0.008   0.000   6.000   0.000
 N1   C1 #2      N2 #4      H2       10   3  10  28     0    -179.804     0.000   0.000   3.495   1.291
 N1   C4 #9      C3 #7      C2       10   2   2   3     0       0.217     0.000   0.000  12.000   0.000
 N1   C4 #9      C3 #7      F1       10   2   2  11     0     179.871     0.000   0.000  12.000   0.000
 N1   C5 #10     C6 #11     C7       10   1   1   1     0     -98.452     0.214   0.000   0.000   0.300
 N1   C5 #10     C6 #11     H61      10   1   1   5     0      24.753     0.271   0.000   0.000   0.427
 N1   C5 #10     C6 #11     H62      10   1   1   5     0     145.835     0.260   0.000   0.000   0.427
 N1   C5 #10     O3 #14     C8       10   1   6   1     0     121.976     0.199   0.000   0.000   0.200
 C1   N1 #1      C4 #9      C3        3  10   2   2     0      -0.809     0.001   0.000   6.000   0.000
 C1   N1 #1      C4 #9      H4        3  10   2   5     0     179.479     0.000   0.000   6.000   0.000
 C1   N1 #1      C5 #10     C6        3  10   1   1     0     -78.483     0.256  -1.027   0.694   0.948
 C1   N1 #1      C5 #10     O3        3  10   1   6     0     161.828     0.210   0.000   0.000   1.000
 C1   N1 #1      C5 #10     H5        3  10   1   5     0      43.867    -1.148  -2.099   1.363   0.021
 C1   N2 #4      C2 #5      O2        3  10   3   7     0    -178.056    -0.001   0.776  -0.585  -0.145
 C1   N2 #4      C2 #5      C3        3  10   3   2     2       1.537     0.004   0.000   6.000   0.000
 O1   C1 #2      N1 #1      C4        7   3  10   2     0    -177.767     0.009   0.000   6.000   0.000
 O1   C1 #2      N1 #1      C5        7   3  10   1     0       0.326    -0.466  -0.319   6.294  -0.147
 O1   C1 #2      N2 #4      C2        7   3  10   3     0     177.332    -0.002   0.776  -0.585  -0.145
 O1   C1 #2      N2 #4      H2        7   3  10  28     0      -0.380     0.981   1.435   4.975  -0.454
 N2   C1 #2      N1 #1      C4       10   3  10   2     0       1.632     0.005   0.000   6.000   0.000
 N2   C1 #2      N1 #1      C5       10   3  10   1     0     179.725     0.000   0.000   6.000   0.000
 N2   C2 #5      C3 #7      F1       10   3   2  11     1     179.814     0.000   0.000   2.500   0.000
 N2   C2 #5      C3 #7      C4       10   3   2   2     1      -0.516     0.475   0.095   1.583   0.380
 C2   C3 #7      C4 #9      H4        3   2   2   5     0     179.925     0.000   0.000  12.000   0.000
 O2   C2 #5      N2 #4      H2        7   3  10  28     0      -0.349     0.981   1.435   4.975  -0.454
 O2   C2 #5      C3 #7      F1        7   3   2  11     1      -0.596     0.000   0.000   2.500   0.000
 O2   C2 #5      C3 #7      C4        7   3   2   2     1     179.074     0.001   0.362   1.978   0.000
 C3   C2 #5      N2 #4      H2        2   3  10  28     2     179.244     0.001  -0.287   7.142   0.120
 C3   C4 #9      N1 #1      C5        2   2  10   1     0    -178.803     0.003   0.000   6.000   0.000
 F1   C3 #7      C4 #9      H4       11   2   2   5     0      -0.422     0.001   0.000  12.000   0.000
 C4   N1 #1      C5 #10     C6        2  10   1   1     0      99.600     0.222   0.000   0.000   0.300
 C4   N1 #1      C5 #10     O3        2  10   1   6     0     -20.089     0.224   0.000   0.000   0.300
 C4   N1 #1      C5 #10     H5        2  10   1   5     0    -138.049     0.238   0.000   0.000   0.300
 C5   N1 #1      C4 #9      H4        1  10   2   5     0       1.484     0.004   0.000   6.000   0.000
 C5   C6 #11     C7 #12     C8        1   1   1   1     5     -34.994     0.369   0.144  -0.547   1.126
 C5   C6 #11     C7 #12     H71       1   1   1   5     0      81.676    -0.175   0.639  -0.630   0.264
 C5   C6 #11     C7 #12     H72       1   1   1   5     0    -156.730     0.014   0.639  -0.630   0.264
 C5   O3 #14     C8 #13     C7        1   6   1   1     5     -21.647    -0.391   0.000   0.243  -0.596
 C5   O3 #14     C8 #13     H81       1   6   1   5     0    -143.746     0.543   0.571   0.319   0.570
 C5   O3 #14     C8 #13     H82       1   6   1   5     0      97.927     0.959   0.571   0.319   0.570
 C6   C5 #10     O3 #14     C8        1   1   6   1     5      -1.274    -0.595   0.000   0.243  -0.596
 C6   C7 #12     C8 #13     O3        1   1   1   6     5      35.611     0.019   0.000   0.000   0.054
 C6   C7 #12     C8 #13     H81       1   1   1   5     0     155.781     0.015   0.639  -0.630   0.264
 C6   C7 #12     C8 #13     H82       1   1   1   5     0     -81.739    -0.175   0.639  -0.630   0.264
 C7   C6 #11     C5 #10     O3        1   1   1   6     5      23.380     0.036   0.000   0.000   0.054
 C7   C6 #11     C5 #10     H5        1   1   1   5     0     140.380     0.013   0.639  -0.630   0.264
 C8   C7 #12     C6 #11     H61       1   1   1   5     0    -159.132     0.012   0.639  -0.630   0.264
 C8   C7 #12     C6 #11     H62       1   1   1   5     0      80.951    -0.173   0.639  -0.630   0.264
 C8   O3 #14     C5 #10     H5        1   6   1   5     0    -119.864     0.953   0.571   0.319   0.570
 O3   C5 #10     C6 #11     H61       6   1   1   5     0     146.585     0.435  -0.654   1.072   0.279
 O3   C5 #10     C6 #11     H62       6   1   1   5     0     -92.333     0.913  -0.654   1.072   0.279
 O3   C8 #13     C7 #12     H71       6   1   1   5     0     -80.816     0.740  -0.654   1.072   0.279
 O3   C8 #13     C7 #12     H72       6   1   1   5     0     157.781     0.213  -0.654   1.072   0.279
 H5   C5 #10     C6 #11     H61       5   1   1   5     0     -96.415    -1.034   0.284  -1.386   0.314
 H5   C5 #10     C6 #11     H62       5   1   1   5     0      24.666     0.230   0.284  -1.386   0.314
 H61  C6 #11     C7 #12     H71       5   1   1   5     0     -42.463    -0.323   0.284  -1.386   0.314
 H61  C6 #11     C7 #12     H72       5   1   1   5     0      79.131    -1.096   0.284  -1.386   0.314
 H62  C6 #11     C7 #12     H71       5   1   1   5     0    -162.380    -0.058   0.284  -1.386   0.314
 H62  C6 #11     C7 #12     H72       5   1   1   5     0     -40.786    -0.269   0.284  -1.386   0.314
 H71  C7 #12     C8 #13     H81       5   1   1   5     0      39.354    -0.222   0.284  -1.386   0.314
 H71  C7 #12     C8 #13     H82       5   1   1   5     0     161.835    -0.062   0.284  -1.386   0.314
 H72  C7 #12     C8 #13     H81       5   1   1   5     0     -82.050    -1.104   0.284  -1.386   0.314
 H72  C7 #12     C8 #13     H82       5   1   1   5     0      40.431    -0.257   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.4849


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -82.119    16.716    38.074   -21.358   -98.837     0.002

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N1 #1       2.796    2.105    3.377   -1.273  -25.267  3.938  0.070 
 C2 #5      O1 #3       3.542   -0.052    0.147   -0.199  -24.329  3.776  0.066 
 O2 #6      N1 #1       4.022   -0.058    0.025   -0.083   21.806  3.717  0.070 
 O2 #6      C1 #2       3.556   -0.054    0.140   -0.194  -27.161  3.776  0.066 
 C3 #7      C1 #2       2.813    2.894    4.405   -1.511    9.839  4.095  0.067 
 C3 #7      O1 #3       4.041   -0.058    0.041   -0.099   -7.584  3.916  0.061 
 F1 #8      N1 #1       3.619   -0.055    0.046   -0.101    4.761  3.568  0.055 
 F1 #8      N2 #4       3.617   -0.055    0.046   -0.101    4.975  3.568  0.055 
 F1 #8      O2 #6       2.769    0.140    0.564   -0.424    7.528  3.287  0.070 
 C4 #9      O1 #3       3.562   -0.027    0.199   -0.226    1.611  3.916  0.061 
 C4 #9      N2 #4       2.713    3.826    5.638   -1.812    1.811  4.055  0.068 
 C4 #9      O2 #6       3.553   -0.024    0.205   -0.230    1.615  3.916  0.061 
 C5 #10     O1 #3       2.753    1.346    2.324   -0.978  -29.380  3.747  0.067 
 C5 #10     N2 #4       3.671   -0.056    0.157   -0.212  -19.024  3.914  0.070 
 C5 #10     C2 #5       4.258   -0.058    0.027   -0.084   27.525  3.961  0.068 
 C5 #10     C3 #7       3.716   -0.032    0.211   -0.243    6.287  4.075  0.067 
 C6 #11     C1 #2       3.167    0.408    0.987   -0.579    0.000  3.961  0.068 
 C6 #11     O1 #3       3.219    0.072    0.430   -0.357    0.000  3.747  0.067 
 C6 #11     N2 #4       4.384   -0.050    0.016   -0.066    0.000  3.914  0.070 
 C6 #11     C3 #7       4.563   -0.048    0.015   -0.063    0.000  4.075  0.067 
 C6 #11     C4 #9       3.419    0.149    0.566   -0.417    0.000  4.075  0.067 
 C7 #12     N1 #1       3.237    0.219    0.699   -0.480    0.000  3.914  0.070 
 C7 #12     C1 #2       4.259   -0.058    0.026   -0.084    0.000  3.961  0.068 
 C7 #12     C4 #9       3.627   -0.001    0.283   -0.284    0.000  4.075  0.067 
 C8 #13     N1 #1       3.391    0.054    0.409   -0.355   -9.506  3.914  0.070 
 C8 #13     C4 #9       3.637   -0.006    0.273   -0.279   -1.034  4.075  0.067 
 O3 #14     C1 #2       3.646   -0.063    0.113   -0.176  -26.038  3.799  0.067 
 O3 #14     C3 #7       4.064   -0.060    0.042   -0.102   -7.409  3.936  0.063 
 O3 #14     C4 #9       2.742    2.332    3.624   -1.292    2.048  3.936  0.063 
 H2 #15     O1 #3       2.448   -0.019    0.018   -0.037  -21.024  2.443  0.019 
 H2 #15     O2 #6       2.486   -0.019    0.015   -0.034  -20.710  2.443  0.019 
 H2 #15     C3 #7       3.314   -0.031    0.044   -0.074    4.490  3.403  0.031 
 H4 #16     C1 #2       3.388   -0.020    0.066   -0.087    7.498  3.633  0.027 
 H4 #16     N2 #4       3.797   -0.026    0.013   -0.039   -6.345  3.563  0.030 
 H4 #16     C2 #5       3.423   -0.023    0.058   -0.081    6.621  3.633  0.027 
 H4 #16     F1 #8       2.605    0.019    0.212   -0.192   -2.104  2.981  0.040 
 H4 #16     C5 #10      2.685    0.468    0.842   -0.374    7.924  3.599  0.028 
 H4 #16     C6 #11      3.545   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H4 #16     C7 #12      3.328   -0.019    0.075   -0.094    0.000  3.599  0.028 
 H4 #16     C8 #13      3.065    0.041    0.201   -0.160    4.478  3.599  0.028 
 H4 #16     O3 #14      2.362    1.059    1.701   -0.642  -11.563  3.325  0.035 
 H5 #17     C1 #2       2.584    0.815    1.312   -0.496    0.000  3.633  0.027 
 H5 #17     O1 #3       2.516    0.415    0.818   -0.403    0.000  3.280  0.036 
 H5 #17     C4 #9       3.275    0.022    0.150   -0.128    0.000  3.793  0.025 
 H5 #17     C7 #12      3.253   -0.009    0.099   -0.108    0.000  3.599  0.028 
 H5 #17     C8 #13      3.054    0.046    0.209   -0.163    0.000  3.599  0.028 
 H61 #18    N1 #1       2.622    0.589    1.021   -0.432    0.000  3.563  0.030 
 H61 #18    C1 #2       2.911    0.159    0.390   -0.231    0.000  3.633  0.027 
 H61 #18    O1 #3       2.896    0.007    0.170   -0.163    0.000  3.280  0.036 
 H61 #18    C4 #9       3.559   -0.020    0.055   -0.075    0.000  3.793  0.025 
 H61 #18    C8 #13      3.319   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H61 #18    O3 #14      3.307   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H61 #18    H5 #17      2.803   -0.018    0.045   -0.063    0.000  2.970  0.022 
 H62 #19    N1 #1       3.353   -0.024    0.064   -0.088    0.000  3.563  0.030 
 H62 #19    C1 #2       3.848   -0.025    0.013   -0.038    0.000  3.633  0.027 
 H62 #19    O1 #3       3.578   -0.029    0.012   -0.041    0.000  3.280  0.036 
 H62 #19    C8 #13      2.738    0.362    0.692   -0.330    0.000  3.599  0.028 
 H62 #19    O3 #14      2.901    0.019    0.190   -0.172    0.000  3.325  0.035 
 H62 #19    H5 #17      2.313    0.198    0.416   -0.218    0.000  2.970  0.022 
 H71 #20    N1 #1       3.159    0.002    0.133   -0.130    0.000  3.563  0.030 
 H71 #20    C4 #9       3.194    0.050    0.200   -0.150    0.000  3.793  0.025 
 H71 #20    C5 #10      2.787    0.280    0.574   -0.294    0.000  3.599  0.028 
 H71 #20    O3 #14      2.782    0.084    0.309   -0.225    0.000  3.325  0.035 
 H71 #20    H4 #16      2.866   -0.021    0.034   -0.054    0.000  2.970  0.022 
 H71 #20    H61 #18     2.425    0.088    0.249   -0.161    0.000  2.970  0.022 
 H71 #20    H62 #19     3.030   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H72 #21    C5 #10      3.345   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H72 #21    O3 #14      3.307   -0.035    0.038   -0.073    0.000  3.325  0.035 
 H72 #21    H61 #18     2.698   -0.009    0.072   -0.081    0.000  2.970  0.022 
 H72 #21    H62 #19     2.411    0.099    0.266   -0.167    0.000  2.970  0.022 
 H81 #22    C4 #9       3.872   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H81 #22    C5 #10      3.209   -0.002    0.117   -0.119    0.000  3.599  0.028 
 H81 #22    C6 #11      3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H81 #22    H4 #16      3.041   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H81 #22    H71 #20     2.410    0.099    0.266   -0.167    0.000  2.970  0.022 
 H81 #22    H72 #21     2.705   -0.010    0.069   -0.079    0.000  2.970  0.022 
 H82 #23    C5 #10      2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 H82 #23    C6 #11      2.774    0.300    0.604   -0.304    0.000  3.599  0.028 
 H82 #23    H62 #19     2.731   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H82 #23    H71 #20     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H82 #23    H72 #21     2.439    0.078    0.233   -0.155    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  2,4-DINITROBENZOIC ACID                                     981051406          

 
 
 New Structure Name/Conformational Index: BIPJUF10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       COO    O1 #8       OC=O
 O2 #9       O=CO   N1 #10      NO2    O3 #11      O2N    O4 #12      O2N 
 N2 #13      NO2    O5 #14      O2N    O6 #15      O2N    H1 #16      HOCO
 H31 #17     HC     H51 #18     HC     H61 #19     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7         3    O1 #8         6
 O2 #9         7    N1 #10       45    O3 #11       32    O4 #12       32
 N2 #13       45    O5 #14       32    O6 #15       32    H1 #16       24
 H31 #17       5    H51 #18       5    H61 #19       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    O1 #8      0.000
 O2 #9      0.000    N1 #10     0.000    O3 #11     0.000    O4 #12     0.000
 N2 #13     0.000    O5 #14     0.000    O6 #15     0.000    H1 #16     0.000
 H31 #17    0.000    H51 #18    0.000    H61 #19    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.086    C2 #2      0.133    C3 #3     -0.150    C4 #4      0.133
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.634    O1 #8     -0.650
 O2 #9     -0.570    N1 #10     0.907    O3 #11    -0.520    O4 #12    -0.520
 N2 #13     0.907    O5 #14    -0.520    O6 #15    -0.520    H1 #16     0.500
 H31 #17    0.150    H51 #18    0.150    H61 #19    0.150
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     33.27499
 
 Bond Stretching          2.67381
 Angle Bending            9.34392
 Out-of-Plane Bending     0.30314
 Stretch-Bend             1.30502
 Bond Torsion
     Rotatable Bonds      9.63328
     Ring Bonds           0.25408
     Total Torsion        9.88736
 Nonbonded
     vdW Repulsion       52.60288
     vdW Attraction     -24.82271
     Net vdW             27.78016
 Electrostatic          -18.01842
 
     RMS gradient =  3.89E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         37   37     0      1.399    1.374    0.025     0.232     5.573
 C1 #1      C6 #6         37   37     0      1.403    1.374    0.029     0.321     5.573
 C1 #1      C7 #7         37    3     1      1.474    1.457    0.017     0.093     4.488
 C2 #2      C3 #3         37   37     0      1.404    1.374    0.030     0.330     5.573
 C2 #2      N1 #10        37   45     0      1.450    1.431    0.019     0.116     4.705
 C3 #3      C4 #4         37   37     0      1.401    1.374    0.027     0.267     5.573
 C3 #3      H31 #17       37    5     0      1.090    1.084    0.006     0.012     5.306
 C4 #4      C5 #5         37   37     0      1.404    1.374    0.030     0.331     5.573
 C4 #4      N2 #13        37   45     0      1.470    1.431    0.039     0.470     4.705
 C5 #5      C6 #6         37   37     0      1.400    1.374    0.026     0.264     5.573
 C5 #5      H51 #18       37    5     0      1.090    1.084    0.006     0.013     5.306
 C6 #6      H61 #19       37    5     0      1.091    1.084    0.007     0.016     5.306
 C7 #7      O1 #8          3    6     0      1.340    1.355   -0.015     0.092     5.801
 C7 #7      O2 #9          3    7     0      1.214    1.222   -0.008     0.055    12.950
 O1 #8      H1 #16         6   24     0      0.983    0.981    0.002     0.001     7.403
 N1 #10     O3 #11        45   32     0      1.237    1.233    0.004     0.013     9.420
 N1 #10     O4 #12        45   32     0      1.238    1.233    0.005     0.015     9.420
 N2 #13     O5 #14        45   32     0      1.238    1.233    0.005     0.016     9.420
 N2 #13     O6 #15        45   32     0      1.238    1.233    0.005     0.016     9.420

      TOTAL BOND STRAIN ENERGY =     2.6738


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.907    119.977     -1.070      0.017      0.669
 C2   C1 #1      C7    37   37    3    1     123.865    114.475      9.390      1.441      0.798
 C6   C1 #1      C7    37   37    3    1     117.220    114.475      2.745      0.129      0.798
 C1   C2 #2      C3    37   37   37    0     121.629    119.977      1.652      0.040      0.669
 C1   C2 #2      N1    37   37   45    0     120.688    112.337      8.351      1.604      1.114
 C3   C2 #2      N1    37   37   45    0     117.595    112.337      5.258      0.650      1.114
 C2   C3 #3      C4    37   37   37    0     118.609    119.977     -1.368      0.028      0.669
 C2   C3 #3      H31   37   37    5    0     120.193    120.571     -0.378      0.002      0.563
 C4   C3 #3      H31   37   37    5    0     121.193    120.571      0.622      0.005      0.563
 C3   C4 #4      C5    37   37   37    0     120.631    119.977      0.654      0.006      0.669
 C3   C4 #4      N2    37   37   45    0     119.705    112.337      7.368      1.258      1.114
 C5   C4 #4      N2    37   37   45    0     119.660    112.337      7.323      1.243      1.114
 C4   C5 #5      C6    37   37   37    0     119.811    119.977     -0.166      0.000      0.669
 C4   C5 #5      H51   37   37    5    0     121.228    120.571      0.657      0.005      0.563
 C6   C5 #5      H51   37   37    5    0     118.961    120.571     -1.610      0.032      0.563
 C1   C6 #6      C5    37   37   37    0     120.391    119.977      0.414      0.003      0.669
 C1   C6 #6      H61   37   37    5    0     120.138    120.571     -0.433      0.002      0.563
 C5   C6 #6      H61   37   37    5    0     119.468    120.571     -1.103      0.015      0.563
 C1   C7 #7      O1    37    3    6    1     111.264    102.881      8.383      1.172      0.808
 C1   C7 #7      O2    37    3    7    1     125.639    119.968      5.671      0.497      0.734
 O1   C7 #7      O2     6    3    7    0     122.869    124.425     -1.556      0.062      1.155
 C7   O1 #8      H1     3    6   24    0     105.105    111.948     -6.843      0.627      0.583
 C2   N1 #10     O3    37   45   32    0     116.877    117.857     -0.980      0.028      1.298
 C2   N1 #10     O4    37   45   32    0     117.001    117.857     -0.856      0.021      1.298
 O3   N1 #10     O4    32   45   32    0     126.029    128.036     -2.007      0.131      1.467
 C4   N2 #13     O5    37   45   32    0     117.456    117.857     -0.401      0.005      1.298
 C4   N2 #13     O6    37   45   32    0     117.627    117.857     -0.230      0.002      1.298
 O5   N2 #13     O6    32   45   32    0     124.917    128.036     -3.119      0.320      1.467

     TOTAL ANGLE STRAIN ENERGY =     9.3439


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   37   37    0     118.907     -1.070      0.025      0.027     -0.411
 C6   C1 #1      C2    37   37   37    0     118.907     -1.070      0.029      0.032     -0.411
 C2   C1 #1      C7    37   37    3    1     123.865      9.390      0.025      0.126      0.217
 C7   C1 #1      C2     3   37   37    1     123.865      9.390      0.017      0.073      0.179
 C6   C1 #1      C7    37   37    3    1     117.220      2.745      0.029      0.044      0.217
 C7   C1 #1      C6     3   37   37    1     117.220      2.745      0.017      0.021      0.179
 C1   C2 #2      C3    37   37   37    0     121.629      1.652      0.025     -0.042     -0.411
 C3   C2 #2      C1    37   37   37    0     121.629      1.652      0.030     -0.050     -0.411
 C1   C2 #2      N1    37   37   45    0     120.688      8.351      0.025      0.155      0.300
 N1   C2 #2      C1    45   37   37    0     120.688      8.351      0.019      0.119      0.300
 C3   C2 #2      N1    37   37   45    0     117.595      5.258      0.030      0.117      0.300
 N1   C2 #2      C3    45   37   37    0     117.595      5.258      0.019      0.075      0.300
 C2   C3 #3      C4    37   37   37    0     118.609     -1.368      0.030      0.042     -0.411
 C4   C3 #3      C2    37   37   37    0     118.609     -1.368      0.027      0.037     -0.411
 C2   C3 #3      H31   37   37    5    0     120.193     -0.378      0.030     -0.007      0.250
 H31  C3 #3      C2     5   37   37    0     120.193     -0.378      0.006     -0.001      0.279
 C4   C3 #3      H31   37   37    5    0     121.193      0.622      0.027      0.010      0.250
 H31  C3 #3      C4     5   37   37    0     121.193      0.622      0.006      0.002      0.279
 C3   C4 #4      C5    37   37   37    0     120.631      0.654      0.027     -0.018     -0.411
 C5   C4 #4      C3    37   37   37    0     120.631      0.654      0.030     -0.020     -0.411
 C3   C4 #4      N2    37   37   45    0     119.705      7.368      0.027      0.147      0.300
 N2   C4 #4      C3    45   37   37    0     119.705      7.368      0.039      0.215      0.300
 C5   C4 #4      N2    37   37   45    0     119.660      7.323      0.030      0.163      0.300
 N2   C4 #4      C5    45   37   37    0     119.660      7.323      0.039      0.214      0.300
 C4   C5 #5      C6    37   37   37    0     119.811     -0.166      0.030      0.005     -0.411
 C6   C5 #5      C4    37   37   37    0     119.811     -0.166      0.026      0.005     -0.411
 C4   C5 #5      H51   37   37    5    0     121.228      0.657      0.030      0.012      0.250
 H51  C5 #5      C4     5   37   37    0     121.228      0.657      0.006      0.003      0.279
 C6   C5 #5      H51   37   37    5    0     118.961     -1.610      0.026     -0.027      0.250
 H51  C5 #5      C6     5   37   37    0     118.961     -1.610      0.006     -0.007      0.279
 C1   C6 #6      C5    37   37   37    0     120.391      0.414      0.029     -0.012     -0.411
 C5   C6 #6      C1    37   37   37    0     120.391      0.414      0.026     -0.011     -0.411
 C1   C6 #6      H61   37   37    5    0     120.138     -0.433      0.029     -0.008      0.250
 H61  C6 #6      C1     5   37   37    0     120.138     -0.433      0.007     -0.002      0.279
 C5   C6 #6      H61   37   37    5    0     119.468     -1.103      0.026     -0.018      0.250
 H61  C6 #6      C5     5   37   37    0     119.468     -1.103      0.007     -0.005      0.279
 C1   C7 #7      O1    37    3    6    2     111.264      8.383      0.017      0.064      0.175
 O1   C7 #7      C1     6    3   37    2     111.264      8.383     -0.015     -0.108      0.350
 C1   C7 #7      O2    37    3    7    2     125.639      5.671      0.017      0.002      0.007
 O2   C7 #7      C1     7    3   37    2     125.639      5.671     -0.008     -0.077      0.707
 O1   C7 #7      O2     6    3    7    0     122.869     -1.556     -0.015      0.028      0.494
 O2   C7 #7      O1     7    3    6    0     122.869     -1.556     -0.008      0.017      0.578
 C7   O1 #8      H1     3    6   24    0     105.105     -6.843     -0.015      0.054      0.215
 H1   O1 #8      C7    24    6    3    0     105.105     -6.843      0.002     -0.002      0.064
 C2   N1 #10     O3    37   45   32    0     116.877     -0.980      0.019     -0.014      0.300
 O3   N1 #10     C2    32   45   37    0     116.877     -0.980      0.004     -0.003      0.300
 C2   N1 #10     O4    37   45   32    0     117.001     -0.856      0.019     -0.012      0.300
 O4   N1 #10     C2    32   45   37    0     117.001     -0.856      0.005     -0.003      0.300
 O3   N1 #10     O4    32   45   32    0     126.029     -2.007      0.004     -0.007      0.300
 O4   N1 #10     O3    32   45   32    0     126.029     -2.007      0.005     -0.007      0.300
 C4   N2 #13     O5    37   45   32    0     117.456     -0.401      0.039     -0.012      0.300
 O5   N2 #13     C4    32   45   37    0     117.456     -0.401      0.005     -0.001      0.300
 C4   N2 #13     O6    37   45   32    0     117.627     -0.230      0.039     -0.007      0.300
 O6   N2 #13     C4    32   45   37    0     117.627     -0.230      0.005     -0.001      0.300
 O5   N2 #13     O6    32   45   32    0     124.917     -3.119      0.005     -0.012      0.300
 O6   N2 #13     O5    32   45   32    0     124.917     -3.119      0.005     -0.012      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.3050


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   C7 #7         37 37 37  3        -0.861       0.000      0.027
 C2   C1   C7   C6 #6         37 37  3 37         0.908       0.000      0.027
 C6   C1   C7   C2 #2         37 37  3 37        -0.848       0.000      0.027
 C1   C2   C3   N1 #10        37 37 37 45        -3.015       0.007      0.035
 C1   C2   N1   C3 #3         37 37 45 37         2.986       0.007      0.035
 C3   C2   N1   C1 #1         37 37 45 37        -2.897       0.006      0.035
 C2   C3   C4   H31 #17       37 37 37  5        -0.663       0.000      0.015
 C2   C3   H31  C4 #4         37 37  5 37         0.674       0.000      0.015
 C4   C3   H31  C2 #2         37 37  5 37        -0.681       0.000      0.015
 C3   C4   C5   N2 #13        37 37 37 45        -0.547       0.000      0.035
 C3   C4   N2   C5 #5         37 37 45 37         0.542       0.000      0.035
 C5   C4   N2   C3 #3         37 37 45 37        -0.541       0.000      0.035
 C4   C5   C6   H51 #18       37 37 37  5         0.082       0.000      0.015
 C4   C5   H51  C6 #6         37 37  5 37        -0.084       0.000      0.015
 C6   C5   H51  C4 #4         37 37  5 37         0.082       0.000      0.015
 C1   C6   C5   H61 #19       37 37 37  5        -0.558       0.000      0.015
 C1   C6   H61  C5 #5         37 37  5 37         0.556       0.000      0.015
 C5   C6   H61  C1 #1         37 37  5 37        -0.552       0.000      0.015
 C1   C7   O1   O2 #9         37  3  6  7         4.375       0.053      0.127
 C1   C7   O2   O1 #8         37  3  7  6        -5.018       0.070      0.127
 O1   C7   O2   C1 #1          6  3  7 37         4.855       0.066      0.127
 C2   N1   O3   O4 #12        37 45 32 32        -2.933       0.028      0.150
 C2   N1   O4   O3 #11        37 45 32 32         2.936       0.028      0.150
 O3   N1   O4   C2 #2         32 45 32 37        -3.235       0.034      0.150
 C4   N2   O5   O6 #15        37 45 32 32         0.000       0.000      0.150
 C4   N2   O6   O5 #14        37 45 32 32         0.000       0.000      0.150
 O5   N2   O6   C4 #4         32 45 32 37         0.000       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3031


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       37  37  37  37     0       0.777     0.001   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H31      37  37  37   5     0    -179.990     0.000   0.000   7.000   0.000
 C1   C2 #2      N1 #10     O3       37  37  45  32     0     127.677     1.128   0.000   1.800   0.000
 C1   C2 #2      N1 #10     O4       37  37  45  32     0     -55.615     1.226   0.000   1.800   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.275     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H51      37  37  37   5     0     179.631     0.000   0.000   7.000   0.000
 C1   C7 #7      O1 #8      H1       37   3   6  24     2    -179.362     0.000   0.000   3.892  -0.094
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       1.404     0.004   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H61      37  37  37   5     0    -179.241     0.001   0.000   7.000   0.000
 C2   C1 #1      C7 #7      O1       37  37   3   6     1     -40.655     0.740   0.000   1.743   0.000
 C2   C1 #1      C7 #7      O2       37  37   3   7     1     144.731     0.752   0.000   2.256   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.392     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N2       37  37  37  45     0     179.763     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -1.671     0.006   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C7       37  37  37   3     0     177.292     0.016   0.000   7.000   0.000
 C3   C2 #2      N1 #10     O3       37  37  45  32     0     -55.692     1.228   0.000   1.800   0.000
 C3   C2 #2      N1 #10     O4       37  37  45  32     0     121.016     1.322   0.000   1.800   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.639     0.001   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H51      37  37  37   5     0     179.458     0.001   0.000   7.000   0.000
 C3   C4 #4      N2 #13     O5       37  37  45  32     0      -3.692     0.007   0.000   1.800   0.000
 C3   C4 #4      N2 #13     O6       37  37  45  32     0     176.347     0.007   0.000   1.800   0.000
 C4   C3 #3      C2 #2      N1       37  37  37  45     0    -175.820     0.037   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H61      37  37  37   5     0    -179.634     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H31      37  37  37   5     0    -178.832     0.003   0.000   7.000   0.000
 C5   C4 #4      N2 #13     O5       37  37  45  32     0     175.685     0.010   0.000   1.800   0.000
 C5   C4 #4      N2 #13     O6       37  37  45  32     0      -4.276     0.010   0.000   1.800   0.000
 C5   C6 #6      C1 #1      C7       37  37  37   3     0    -177.627     0.012   0.000   7.000   0.000
 C6   C1 #1      C2 #2      N1       37  37  37  45     0     174.822     0.057   0.000   7.000   0.000
 C6   C1 #1      C7 #7      O1       37  37   3   6     1     138.324     0.771   0.000   1.743   0.000
 C6   C1 #1      C7 #7      O2       37  37   3   7     1     -36.290     0.790   0.000   2.256   0.000
 C6   C5 #5      C4 #4      N2       37  37  37  45     0     179.991     0.000   0.000   7.000   0.000
 C7   C1 #1      C2 #2      N1        3  37  37  45     0      -6.215     0.082   0.000   7.000   0.000
 C7   C1 #1      C6 #6      H61       3  37  37   5     0       1.728     0.006   0.000   7.000   0.000
 O2   C7 #7      O1 #8      H1        7   3   6  24     0      -4.573     1.641   1.662   6.152  -0.058
 N1   C2 #2      C3 #3      H31      45  37  37   5     0       3.413     0.025   0.000   7.000   0.000
 N2   C4 #4      C3 #3      H31      45  37  37   5     0       0.538     0.001   0.000   7.000   0.000
 N2   C4 #4      C5 #5      H51      45  37  37   5     0       0.087     0.000   0.000   7.000   0.000
 H51  C5 #5      C6 #6      H61       5  37  37   5     0       0.272     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.8874


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.395    27.780    52.603   -24.823   -18.018     9.633

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.808    3.782    5.580   -1.798    0.999  4.193  0.068 
 C5 #5      C2 #2       2.788    4.056    5.937   -1.881   -1.751  4.193  0.068 
 C6 #6      C3 #3       2.813    3.712    5.487   -1.776    1.957  4.193  0.068 
 C7 #7      C3 #3       3.820   -0.050    0.161   -0.211   -6.119  4.095  0.067 
 C7 #7      C4 #4       4.280   -0.062    0.038   -0.100    6.464  4.095  0.067 
 C7 #7      C5 #5       3.755   -0.037    0.198   -0.235   -6.222  4.095  0.067 
 O1 #8      C2 #2       2.866    1.413    2.388   -0.975   -7.383  3.936  0.063 
 O1 #8      C3 #3       4.213   -0.054    0.026   -0.080    7.595  3.936  0.063 
 O1 #8      C6 #6       3.495    0.002    0.274   -0.272    6.849  3.936  0.063 
 O2 #9      C2 #2       3.600   -0.036    0.174   -0.211   -5.172  3.916  0.061 
 O2 #9      C5 #5       4.301   -0.048    0.018   -0.066    6.525  3.916  0.061 
 O2 #9      C6 #6       2.919    1.028    1.844   -0.816    7.173  3.916  0.061 
 N1 #10     C4 #4       3.722   -0.024    0.242   -0.266    7.965  4.115  0.069 
 N1 #10     C5 #5       4.235   -0.067    0.048   -0.115  -10.543  4.115  0.069 
 N1 #10     C6 #6       3.748   -0.032    0.223   -0.255   -8.921  4.115  0.069 
 N1 #10     C7 #7       2.963    1.302    2.286   -0.984   47.513  4.006  0.070 
 N1 #10     O1 #8       2.777    1.616    2.708   -1.093  -69.242  3.827  0.069 
 N1 #10     O2 #9       4.049   -0.059    0.030   -0.089  -41.885  3.805  0.067 
 O3 #11     C1 #1       3.421    0.054    0.384   -0.331   -3.216  3.955  0.064 
 O3 #11     C3 #3       2.879    1.457    2.459   -1.003    6.632  3.955  0.064 
 O3 #11     C4 #4       4.229   -0.056    0.027   -0.083   -5.368  3.955  0.064 
 O3 #11     C7 #7       3.900   -0.067    0.053   -0.120  -27.704  3.823  0.068 
 O3 #11     O1 #8       3.381   -0.063    0.162   -0.225   32.710  3.590  0.076 
 O4 #12     C1 #1       2.931    1.168    2.062   -0.894   -3.744  3.955  0.064 
 O4 #12     C3 #3       3.356    0.106    0.480   -0.375    5.703  3.955  0.064 
 O4 #12     C4 #4       4.538   -0.041    0.011   -0.052   -5.006  3.955  0.064 
 O4 #12     C6 #6       4.235   -0.056    0.027   -0.082    6.045  3.955  0.064 
 O4 #12     C7 #7       3.021    0.497    1.125   -0.628  -35.633  3.823  0.068 
 O4 #12     O1 #8       2.938    0.297    0.856   -0.560   37.564  3.590  0.076 
 O4 #12     O2 #9       3.859   -0.063    0.027   -0.089   25.182  3.559  0.076 
 N2 #13     C1 #1       4.278   -0.065    0.042   -0.107    5.999  4.115  0.069 
 N2 #13     C2 #2       3.760   -0.035    0.214   -0.249    7.885  4.115  0.069 
 N2 #13     C6 #6       3.769   -0.037    0.208   -0.246   -8.873  4.115  0.069 
 O5 #14     C2 #2       4.139   -0.060    0.036   -0.095   -5.482  3.955  0.064 
 O5 #14     C3 #3       2.738    2.562    3.944   -1.381    6.968  3.955  0.064 
 O5 #14     C5 #5       3.584   -0.024    0.220   -0.244    5.345  3.955  0.064 
 O6 #15     C3 #3       3.583   -0.024    0.221   -0.245    5.347  3.955  0.064 
 O6 #15     C5 #5       2.742    2.519    3.886   -1.367    6.957  3.955  0.064 
 O6 #15     C6 #6       4.141   -0.060    0.036   -0.095    6.180  3.955  0.064 
 H1 #16     C1 #1       3.152   -0.021    0.082   -0.103    3.352  3.403  0.031 
 H1 #16     O2 #9       2.258   -0.012    0.051   -0.064  -30.754  2.443  0.019 
 H1 #16     N1 #10      3.602   -0.028    0.012   -0.040   41.235  3.321  0.034 
 H31 #17    C1 #1       3.429   -0.008    0.087   -0.095    0.926  3.793  0.025 
 H31 #17    C5 #5       3.429   -0.008    0.086   -0.095   -1.611  3.793  0.025 
 H31 #17    C6 #6       3.903   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H31 #17    N1 #10      2.646    0.696    1.153   -0.457   12.567  3.667  0.028 
 H31 #17    O3 #11      2.728    0.164    0.435   -0.271   -9.325  3.368  0.034 
 H31 #17    O4 #12      3.579   -0.031    0.016   -0.046   -7.137  3.368  0.034 
 H31 #17    N2 #13      2.715    0.510    0.898   -0.388   12.254  3.667  0.028 
 H31 #17    O5 #14      2.452    0.778    1.314   -0.536  -10.351  3.368  0.034 
 H51 #18    C1 #1       3.412   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H51 #18    C2 #2       3.878   -0.024    0.019   -0.043    1.687  3.793  0.025 
 H51 #18    C3 #3       3.429   -0.008    0.086   -0.095   -1.611  3.793  0.025 
 H51 #18    N2 #13      2.718    0.503    0.888   -0.385   12.241  3.667  0.028 
 H51 #18    O6 #15      2.459    0.754    1.282   -0.528  -10.325  3.368  0.034 
 H61 #19    C2 #2       3.406   -0.005    0.094   -0.099    1.438  3.793  0.025 
 H61 #19    C3 #3       3.904   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H61 #19    C4 #4       3.411   -0.006    0.092   -0.098    1.435  3.793  0.025 
 H61 #19    C7 #7       2.651    0.605    1.026   -0.422    8.767  3.633  0.027 
 H61 #19    O2 #9       2.681    0.145    0.414   -0.268  -10.398  3.280  0.036 
 H61 #19    H51 #18     2.465    0.063    0.208   -0.145    2.229  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  2,2'-BIPYRIDINIUM DICHLORIDE                                981051406          

 
 
 New Structure Name/Conformational Index: BIPYCL01

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPD+   C1 #2       CB     C2 #3       CB     C3 #4       CB  
 C4 #5       CB     C5 #6       CB     N2 #7       NPD+   C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 H1 #13      HPD+   H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HPD+   H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        58    C1 #2        37    C2 #3        37    C3 #4        37
 C4 #5        37    C5 #6        37    N2 #7        58    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 H1 #13       36    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18       36    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    N2 #7      1.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 H1 #13     0.000    H2 #14     0.000    H3 #15     0.000    H4 #16     0.000
 H5 #17     0.000    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    C1 #2      0.361    C2 #3     -0.150    C3 #4     -0.150
 C4 #5     -0.150    C5 #6      0.211    N2 #7     -0.179    C6 #8      0.361
 C7 #9     -0.150    C8 #10    -0.150    C9 #11    -0.150    C10 #12    0.211
 H1 #13     0.457    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.457    H7 #19     0.150    H8 #20     0.150
 H9 #21     0.150    H10 #22    0.150
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    148.41424
 
 Bond Stretching          3.00063
 Angle Bending            2.45222
 Out-of-Plane Bending     0.00900
 Stretch-Bend             0.74523
 Bond Torsion
     Rotatable Bonds      3.57444
     Ring Bonds           0.08913
     Total Torsion        3.66357
 Nonbonded
     vdW Repulsion       46.92014
     vdW Attraction     -21.31228
     Net vdW             25.60786
 Electrostatic          112.93574
 
     RMS gradient =  3.54E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         58   37     0      1.356    1.326    0.030     0.447     7.432
 N1 #1      C5 #6         58   37     0      1.348    1.326    0.022     0.240     7.432
 N1 #1      H1 #13        58   36     0      1.023    1.019    0.004     0.009     6.610
 C1 #2      C2 #3         37   37     0      1.402    1.374    0.028     0.300     5.573
 C1 #2      C6 #8         37   37     1      1.467    1.436    0.031     0.331     5.178
 C2 #3      C3 #4         37   37     0      1.393    1.374    0.019     0.138     5.573
 C2 #3      H2 #14        37    5     0      1.089    1.084    0.005     0.011     5.306
 C3 #4      C4 #5         37   37     0      1.389    1.374    0.015     0.088     5.573
 C3 #4      H3 #15        37    5     0      1.092    1.084    0.008     0.024     5.306
 C4 #5      C5 #6         37   37     0      1.386    1.374    0.012     0.059     5.573
 C4 #5      H4 #16        37    5     0      1.090    1.084    0.006     0.014     5.306
 C5 #6      H5 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 N2 #7      C6 #8         58   37     0      1.356    1.326    0.030     0.449     7.432
 N2 #7      C10 #12       58   37     0      1.348    1.326    0.022     0.239     7.432
 N2 #7      H6 #18        58   36     0      1.023    1.019    0.004     0.009     6.610
 C6 #8      C7 #9         37   37     0      1.402    1.374    0.028     0.299     5.573
 C7 #9      C8 #10        37   37     0      1.393    1.374    0.019     0.138     5.573
 C7 #9      H7 #19        37    5     0      1.089    1.084    0.005     0.011     5.306
 C8 #10     C9 #11        37   37     0      1.389    1.374    0.015     0.088     5.573
 C8 #10     H8 #20        37    5     0      1.092    1.084    0.008     0.024     5.306
 C9 #11     C10 #12       37   37     0      1.386    1.374    0.012     0.060     5.573
 C9 #11     H9 #21        37    5     0      1.090    1.084    0.006     0.014     5.306
 C10 #12    H10 #22       37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     3.0006


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    37   58   37    0     122.678    122.710     -0.032      0.000      0.996
 C1   N1 #1      H1    37   58   36    0     121.020    118.713      2.307      0.075      0.650
 C5   N1 #1      H1    37   58   36    0     116.300    118.713     -2.413      0.084      0.650
 N1   C1 #2      C2    58   37   37    0     118.581    120.052     -1.471      0.049      1.014
 N1   C1 #2      C6    58   37   37    1     116.964    112.251      4.713      0.531      1.127
 C2   C1 #2      C6    37   37   37    1     124.455    122.227      2.228      0.093      0.864
 C1   C2 #3      C3    37   37   37    0     119.682    119.977     -0.295      0.001      0.669
 C1   C2 #3      H2    37   37    5    0     122.099    120.571      1.528      0.028      0.563
 C3   C2 #3      H2    37   37    5    0     118.186    120.571     -2.385      0.071      0.563
 C2   C3 #4      C4    37   37   37    0     119.742    119.977     -0.235      0.001      0.669
 C2   C3 #4      H3    37   37    5    0     120.523    120.571     -0.048      0.000      0.563
 C4   C3 #4      H3    37   37    5    0     119.730    120.571     -0.841      0.009      0.563
 C3   C4 #5      C5    37   37   37    0     119.176    119.977     -0.801      0.009      0.669
 C3   C4 #5      H4    37   37    5    0     120.329    120.571     -0.242      0.001      0.563
 C5   C4 #5      H4    37   37    5    0     120.494    120.571     -0.077      0.000      0.563
 N1   C5 #6      C4    58   37   37    0     120.140    120.052      0.088      0.000      1.014
 N1   C5 #6      H5    58   37    5    0     117.147    113.316      3.831      0.219      0.699
 C4   C5 #6      H5    37   37    5    0     122.713    120.571      2.142      0.056      0.563
 C6   N2 #7      C10   37   58   37    0     122.675    122.710     -0.035      0.000      0.996
 C6   N2 #7      H6    37   58   36    0     121.020    118.713      2.307      0.075      0.650
 C10  N2 #7      H6    37   58   36    0     116.303    118.713     -2.410      0.084      0.650
 C1   C6 #8      N2    37   37   58    1     116.964    112.251      4.713      0.531      1.127
 C1   C6 #8      C7    37   37   37    1     124.453    122.227      2.226      0.092      0.864
 N2   C6 #8      C7    58   37   37    0     118.583    120.052     -1.469      0.048      1.014
 C6   C7 #9      C8    37   37   37    0     119.680    119.977     -0.297      0.001      0.669
 C6   C7 #9      H7    37   37    5    0     122.097    120.571      1.526      0.028      0.563
 C8   C7 #9      H7    37   37    5    0     118.189    120.571     -2.382      0.071      0.563
 C7   C8 #10     C9    37   37   37    0     119.745    119.977     -0.232      0.001      0.669
 C7   C8 #10     H8    37   37    5    0     120.522    120.571     -0.049      0.000      0.563
 C9   C8 #10     H8    37   37    5    0     119.728    120.571     -0.843      0.009      0.563
 C8   C9 #11     C10   37   37   37    0     119.173    119.977     -0.804      0.010      0.669
 C8   C9 #11     H9    37   37    5    0     120.333    120.571     -0.238      0.001      0.563
 C10  C9 #11     H9    37   37    5    0     120.493    120.571     -0.078      0.000      0.563
 N2   C10 #12    C9    58   37   37    0     120.143    120.052      0.091      0.000      1.014
 N2   C10 #12    H10   58   37    5    0     117.142    113.316      3.826      0.218      0.699
 C9   C10 #12    H10   37   37    5    0     122.715    120.571      2.144      0.056      0.563

     TOTAL ANGLE STRAIN ENERGY =     2.4522


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      C5    37   58   37    0     122.678     -0.032      0.030     -0.001      0.300
 C5   N1 #1      C1    37   58   37    0     122.678     -0.032      0.022     -0.001      0.300
 C1   N1 #1      H1    37   58   36    0     121.020      2.307      0.030      0.052      0.300
 H1   N1 #1      C1    36   58   37    0     121.020      2.307      0.004      0.003      0.100
 C5   N1 #1      H1    37   58   36    0     116.300     -2.413      0.022     -0.039      0.300
 H1   N1 #1      C5    36   58   37    0     116.300     -2.413      0.004     -0.003      0.100
 N1   C1 #2      C2    58   37   37    0     118.581     -1.471      0.030     -0.033      0.300
 C2   C1 #2      N1    37   37   58    0     118.581     -1.471      0.028     -0.031      0.300
 N1   C1 #2      C6    58   37   37    1     116.964      4.713      0.030      0.106      0.300
 C6   C1 #2      N1    37   37   58    1     116.964      4.713      0.031      0.109      0.300
 C2   C1 #2      C6    37   37   37    1     124.455      2.228      0.028      0.047      0.300
 C6   C1 #2      C2    37   37   37    1     124.455      2.228      0.031      0.052      0.300
 C1   C2 #3      C3    37   37   37    0     119.682     -0.295      0.028      0.009     -0.411
 C3   C2 #3      C1    37   37   37    0     119.682     -0.295      0.019      0.006     -0.411
 C1   C2 #3      H2    37   37    5    0     122.099      1.528      0.028      0.027      0.250
 H2   C2 #3      C1     5   37   37    0     122.099      1.528      0.005      0.006      0.279
 C3   C2 #3      H2    37   37    5    0     118.186     -2.385      0.019     -0.028      0.250
 H2   C2 #3      C3     5   37   37    0     118.186     -2.385      0.005     -0.009      0.279
 C2   C3 #4      C4    37   37   37    0     119.742     -0.235      0.019      0.005     -0.411
 C4   C3 #4      C2    37   37   37    0     119.742     -0.235      0.015      0.004     -0.411
 C2   C3 #4      H3    37   37    5    0     120.523     -0.048      0.019     -0.001      0.250
 H3   C3 #4      C2     5   37   37    0     120.523     -0.048      0.008      0.000      0.279
 C4   C3 #4      H3    37   37    5    0     119.730     -0.841      0.015     -0.008      0.250
 H3   C3 #4      C4     5   37   37    0     119.730     -0.841      0.008     -0.005      0.279
 C3   C4 #5      C5    37   37   37    0     119.176     -0.801      0.015      0.012     -0.411
 C5   C4 #5      C3    37   37   37    0     119.176     -0.801      0.012      0.010     -0.411
 C3   C4 #5      H4    37   37    5    0     120.329     -0.242      0.015     -0.002      0.250
 H4   C4 #5      C3     5   37   37    0     120.329     -0.242      0.006     -0.001      0.279
 C5   C4 #5      H4    37   37    5    0     120.494     -0.077      0.012     -0.001      0.250
 H4   C4 #5      C5     5   37   37    0     120.494     -0.077      0.006      0.000      0.279
 N1   C5 #6      C4    58   37   37    0     120.140      0.088      0.022      0.001      0.300
 C4   C5 #6      N1    37   37   58    0     120.140      0.088      0.012      0.001      0.300
 N1   C5 #6      H5    58   37    5    0     117.147      3.831      0.022      0.062      0.300
 H5   C5 #6      N1     5   37   58    0     117.147      3.831      0.003      0.003      0.100
 C4   C5 #6      H5    37   37    5    0     122.713      2.142      0.012      0.017      0.250
 H5   C5 #6      C4     5   37   37    0     122.713      2.142      0.003      0.005      0.279
 C6   N2 #7      C10   37   58   37    0     122.675     -0.035      0.030     -0.001      0.300
 C10  N2 #7      C6    37   58   37    0     122.675     -0.035      0.022     -0.001      0.300
 C6   N2 #7      H6    37   58   36    0     121.020      2.307      0.030      0.052      0.300
 H6   N2 #7      C6    36   58   37    0     121.020      2.307      0.004      0.003      0.100
 C10  N2 #7      H6    37   58   36    0     116.303     -2.410      0.022     -0.039      0.300
 H6   N2 #7      C10   36   58   37    0     116.303     -2.410      0.004     -0.003      0.100
 C1   C6 #8      N2    37   37   58    1     116.964      4.713      0.031      0.109      0.300
 N2   C6 #8      C1    58   37   37    1     116.964      4.713      0.030      0.106      0.300
 C1   C6 #8      C7    37   37   37    1     124.453      2.226      0.031      0.052      0.300
 C7   C6 #8      C1    37   37   37    1     124.453      2.226      0.028      0.047      0.300
 N2   C6 #8      C7    58   37   37    0     118.583     -1.469      0.030     -0.033      0.300
 C7   C6 #8      N2    37   37   58    0     118.583     -1.469      0.028     -0.031      0.300
 C6   C7 #9      C8    37   37   37    0     119.680     -0.297      0.028      0.009     -0.411
 C8   C7 #9      C6    37   37   37    0     119.680     -0.297      0.019      0.006     -0.411
 C6   C7 #9      H7    37   37    5    0     122.097      1.526      0.028      0.027      0.250
 H7   C7 #9      C6     5   37   37    0     122.097      1.526      0.005      0.006      0.279
 C8   C7 #9      H7    37   37    5    0     118.189     -2.382      0.019     -0.028      0.250
 H7   C7 #9      C8     5   37   37    0     118.189     -2.382      0.005     -0.009      0.279
 C7   C8 #10     C9    37   37   37    0     119.745     -0.232      0.019      0.005     -0.411
 C9   C8 #10     C7    37   37   37    0     119.745     -0.232      0.015      0.004     -0.411
 C7   C8 #10     H8    37   37    5    0     120.522     -0.049      0.019     -0.001      0.250
 H8   C8 #10     C7     5   37   37    0     120.522     -0.049      0.008      0.000      0.279
 C9   C8 #10     H8    37   37    5    0     119.728     -0.843      0.015     -0.008      0.250
 H8   C8 #10     C9     5   37   37    0     119.728     -0.843      0.008     -0.005      0.279
 C8   C9 #11     C10   37   37   37    0     119.173     -0.804      0.015      0.012     -0.411
 C10  C9 #11     C8    37   37   37    0     119.173     -0.804      0.012      0.010     -0.411
 C8   C9 #11     H9    37   37    5    0     120.333     -0.238      0.015     -0.002      0.250
 H9   C9 #11     C8     5   37   37    0     120.333     -0.238      0.006     -0.001      0.279
 C10  C9 #11     H9    37   37    5    0     120.493     -0.078      0.012     -0.001      0.250
 H9   C9 #11     C10    5   37   37    0     120.493     -0.078      0.006      0.000      0.279
 N2   C10 #12    C9    58   37   37    0     120.143      0.091      0.022      0.001      0.300
 C9   C10 #12    N2    37   37   58    0     120.143      0.091      0.012      0.001      0.300
 N2   C10 #12    H10   58   37    5    0     117.142      3.826      0.022      0.062      0.300
 H10  C10 #12    N2     5   37   58    0     117.142      3.826      0.003      0.003      0.100
 C9   C10 #12    H10   37   37    5    0     122.715      2.144      0.012      0.017      0.250
 H10  C10 #12    C9     5   37   37    0     122.715      2.144      0.003      0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7452


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   N1   C5   H1 #13        37 58 37 36         0.478       0.000      0.025
 C1   N1   H1   C5 #6         37 58 36 37        -0.469       0.000      0.025
 C5   N1   H1   C1 #2         37 58 36 37         0.449       0.000      0.025
 N1   C1   C2   C6 #8         58 37 37 37         0.260       0.000      0.035
 N1   C1   C6   C2 #3         58 37 37 37        -0.256       0.000      0.035
 C2   C1   C6   N1 #1         37 37 37 58         0.277       0.000      0.035
 C1   C2   C3   H2 #14        37 37 37  5         1.829       0.001      0.015
 C1   C2   H2   C3 #4         37 37  5 37        -1.875       0.001      0.015
 C3   C2   H2   C1 #2         37 37  5 37         1.802       0.001      0.015
 C2   C3   C4   H3 #15        37 37 37  5         0.686       0.000      0.015
 C2   C3   H3   C4 #5         37 37  5 37        -0.691       0.000      0.015
 C4   C3   H3   C2 #3         37 37  5 37         0.686       0.000      0.015
 C3   C4   C5   H4 #16        37 37 37  5         0.422       0.000      0.015
 C3   C4   H4   C5 #6         37 37  5 37        -0.427       0.000      0.015
 C5   C4   H4   C3 #4         37 37  5 37         0.428       0.000      0.015
 N1   C5   C4   H5 #17        58 37 37  5         0.000       0.000      0.035
 N1   C5   H5   C4 #5         58 37  5 37         0.000       0.000      0.035
 C4   C5   H5   N1 #1         37 37  5 58         0.000       0.000      0.035
 C6   N2   C10  H6 #18        37 58 37 36         0.493       0.000      0.025
 C6   N2   H6   C10 #12       37 58 36 37        -0.484       0.000      0.025
 C10  N2   H6   C6 #8         37 58 36 37         0.463       0.000      0.025
 C1   C6   N2   C7 #9         37 37 58 37         0.265       0.000      0.035
 C1   C6   C7   N2 #7         37 37 37 58        -0.287       0.000      0.035
 N2   C6   C7   C1 #2         58 37 37 37         0.269       0.000      0.035
 C6   C7   C8   H7 #19        37 37 37  5         1.820       0.001      0.015
 C6   C7   H7   C8 #10        37 37  5 37        -1.866       0.001      0.015
 C8   C7   H7   C6 #8         37 37  5 37         1.794       0.001      0.015
 C7   C8   C9   H8 #20        37 37 37  5         0.689       0.000      0.015
 C7   C8   H8   C9 #11        37 37  5 37        -0.695       0.000      0.015
 C9   C8   H8   C7 #9         37 37  5 37         0.689       0.000      0.015
 C8   C9   C10  H9 #21        37 37 37  5         0.429       0.000      0.015
 C8   C9   H9   C10 #12       37 37  5 37        -0.434       0.000      0.015
 C10  C9   H9   C8 #10        37 37  5 37         0.434       0.000      0.015
 N2   C10  C9   H10 #22       58 37 37  5         0.000       0.000      0.035
 N2   C10  H10  C9 #11        58 37  5 37         0.000       0.000      0.035
 C9   C10  H10  N2 #7         37 37  5 58         0.000       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0090


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      C3       58  37  37  37     0       0.328     0.000   0.000   7.000   0.000
 N1   C1 #2      C2 #3      H2       58  37  37   5     0    -177.513     0.013   0.000   7.000   0.000
 N1   C1 #2      C6 #8      N2       58  37  37  58     1    -138.370     0.883   0.000   2.000   0.000
 N1   C1 #2      C6 #8      C7       58  37  37  37     1      41.952     0.894   0.000   2.000   0.000
 N1   C5 #6      C4 #5      C3       58  37  37  37     0       0.293     0.000   0.000   7.000   0.000
 N1   C5 #6      C4 #5      H4       58  37  37   5     0     179.803     0.000   0.000   7.000   0.000
 C1   N1 #1      C5 #6      C4       37  58  37  37     0      -0.086     0.000   0.000   6.000   0.000
 C1   N1 #1      C5 #6      H5       37  58  37   5     0     179.971     0.000   0.000   6.000   0.000
 C1   C2 #3      C3 #4      C4       37  37  37  37     0      -0.126     0.000   0.000   7.000   0.000
 C1   C2 #3      C3 #4      H3       37  37  37   5     0    -179.330     0.001   0.000   7.000   0.000
 C1   C6 #8      N2 #7      C10      37  37  58  37     0    -179.941     0.000   0.000   6.000   0.000
 C1   C6 #8      N2 #7      H6       37  37  58  36     0       0.634     0.001   0.000   6.000   0.000
 C1   C6 #8      C7 #9      C8       37  37  37  37     0    -179.986     0.000   0.000   7.000   0.000
 C1   C6 #8      C7 #9      H7       37  37  37   5     0       2.162     0.010   0.000   7.000   0.000
 C2   C1 #2      N1 #1      C5       37  37  58  37     0      -0.226     0.000   0.000   6.000   0.000
 C2   C1 #2      N1 #1      H1       37  37  58  36     0    -179.668     0.000   0.000   6.000   0.000
 C2   C1 #2      C6 #8      N2       37  37  37  58     1      41.941     0.893   0.000   2.000   0.000
 C2   C1 #2      C6 #8      C7       37  37  37  37     1    -137.738     0.905   0.000   2.000   0.000
 C2   C3 #4      C4 #5      C5       37  37  37  37     0      -0.183     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      H4       37  37  37   5     0    -179.694     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      C6       37  37  37  37     0    -179.987     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      H5       37  37  37   5     0    -179.768     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      H2       37  37  37   5     0     177.800     0.010   0.000   7.000   0.000
 C4   C5 #6      N1 #1      H1       37  37  58  36     0     179.381     0.001   0.000   6.000   0.000
 C5   N1 #1      C1 #2      C6       37  58  37  37     0    -179.934     0.000   0.000   6.000   0.000
 C5   C4 #5      C3 #4      H3       37  37  37   5     0     179.027     0.002   0.000   7.000   0.000
 N2   C6 #8      C7 #9      C8       58  37  37  37     0       0.341     0.000   0.000   7.000   0.000
 N2   C6 #8      C7 #9      H7       58  37  37   5     0    -177.511     0.013   0.000   7.000   0.000
 N2   C10 #12    C9 #11     C8       58  37  37  37     0       0.286     0.000   0.000   7.000   0.000
 N2   C10 #12    C9 #11     H9       58  37  37   5     0     179.789     0.000   0.000   7.000   0.000
 C6   C1 #2      N1 #1      H1       37  37  58  36     0       0.624     0.001   0.000   6.000   0.000
 C6   C1 #2      C2 #3      H2       37  37  37   5     0       2.172     0.010   0.000   7.000   0.000
 C6   N2 #7      C10 #12    C9       37  58  37  37     0      -0.072     0.000   0.000   6.000   0.000
 C6   N2 #7      C10 #12    H10      37  58  37   5     0     179.972     0.000   0.000   6.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0      -0.131     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H8       37  37  37   5     0    -179.331     0.001   0.000   7.000   0.000
 C7   C6 #8      N2 #7      C10      37  37  58  37     0      -0.243     0.000   0.000   6.000   0.000
 C7   C6 #8      N2 #7      H6       37  37  58  36     0    -179.668     0.000   0.000   6.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.181     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H9       37  37  37   5     0    -179.684     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H10      37  37  37   5     0    -179.760     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H7       37  37  37   5     0     177.804     0.010   0.000   7.000   0.000
 C9   C10 #12    N2 #7      H6       37  37  58  36     0     179.378     0.001   0.000   6.000   0.000
 C10  C9 #11     C8 #10     H8       37  37  37   5     0     179.025     0.002   0.000   7.000   0.000
 H1   N1 #1      C5 #6      H5       36  58  37   5     0      -0.562     0.001   0.000   6.000   0.000
 H2   C2 #3      C3 #4      H3        5  37  37   5     0      -1.404     0.004   0.000   7.000   0.000
 H3   C3 #4      C4 #5      H4        5  37  37   5     0      -0.484     0.000   0.000   7.000   0.000
 H4   C4 #5      C5 #6      H5        5  37  37   5     0      -0.258     0.000   0.000   7.000   0.000
 H6   N2 #7      C10 #12    H10      36  58  37   5     0      -0.578     0.001   0.000   6.000   0.000
 H7   C7 #9      C8 #10     H8        5  37  37   5     0      -1.395     0.004   0.000   7.000   0.000
 H8   C8 #10     C9 #11     H9        5  37  37   5     0      -0.478     0.000   0.000   7.000   0.000
 H9   C9 #11     C10 #12    H10       5  37  37   5     0      -0.258     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.6636


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   142.118    25.608    46.920   -21.312   112.936     3.574

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #1       2.741    2.671    4.087   -1.416    2.396  3.975  0.064 
 C4 #5      C1 #2       2.776    4.221    6.152   -1.931   -4.772  4.193  0.068 
 C5 #6      C2 #3       2.756    4.528    6.552   -2.024   -2.809  4.193  0.068 
 N2 #7      N1 #1       3.518   -0.066    0.127   -0.193    2.237  3.679  0.072 
 N2 #7      C2 #3       2.997    0.933    1.733   -0.800    2.195  3.975  0.064 
 N2 #7      C3 #4       4.341   -0.052    0.020   -0.072    2.031  3.975  0.064 
 C6 #8      C3 #4       3.793   -0.024    0.237   -0.261   -3.509  4.193  0.068 
 C6 #8      C4 #5       4.240   -0.067    0.059   -0.126   -4.191  4.193  0.068 
 C6 #8      C5 #6       3.676    0.026    0.345   -0.319    5.091  4.193  0.068 
 C7 #9      N1 #1       2.997    0.933    1.733   -0.800    2.195  3.975  0.064 
 C7 #9      C2 #3       3.738   -0.004    0.283   -0.287    1.479  4.193  0.068 
 C7 #9      C5 #6       4.313   -0.066    0.047   -0.113   -2.409  4.193  0.068 
 C8 #10     N1 #1       4.341   -0.052    0.020   -0.072    2.031  3.975  0.064 
 C8 #10     C1 #2       3.793   -0.024    0.237   -0.261   -3.509  4.193  0.068 
 C8 #10     N2 #7       2.741    2.671    4.087   -1.416    2.396  3.975  0.064 
 C9 #11     C1 #2       4.240   -0.067    0.059   -0.126   -4.191  4.193  0.068 
 C9 #11     C6 #8       2.776    4.221    6.152   -1.931   -4.772  4.193  0.068 
 C10 #12    C1 #2       3.676    0.026    0.345   -0.319    5.091  4.193  0.068 
 C10 #12    C2 #3       4.313   -0.066    0.047   -0.113   -2.409  4.193  0.068 
 C10 #12    C7 #9       2.756    4.528    6.552   -2.024   -2.809  4.193  0.068 
 H1 #13     C2 #3       3.312   -0.031    0.044   -0.075   -5.078  3.403  0.031 
 H1 #13     C4 #5       3.273   -0.029    0.051   -0.081   -5.137  3.403  0.031 
 H1 #13     C6 #8       2.584    0.413    0.785   -0.372   15.597  3.403  0.031 
 H1 #13     C7 #9       2.744    0.162    0.415   -0.253   -8.147  3.403  0.031 
 H2 #14     N1 #1       3.373   -0.033    0.038   -0.070   -1.953  3.409  0.033 
 H2 #14     C4 #5       3.381   -0.001    0.103   -0.104   -1.633  3.793  0.025 
 H2 #14     C5 #6       3.845   -0.024    0.021   -0.045    2.699  3.793  0.025 
 H2 #14     N2 #7       2.872    0.066    0.265   -0.200   -3.051  3.409  0.033 
 H2 #14     C6 #8       2.826    0.418    0.748   -0.330    4.690  3.793  0.025 
 H2 #14     C7 #9       4.060   -0.021    0.010   -0.031   -1.818  3.793  0.025 
 H2 #14     C10 #12     4.064   -0.021    0.010   -0.031    2.555  3.793  0.025 
 H3 #15     C1 #2       3.412   -0.006    0.092   -0.098    3.896  3.793  0.025 
 H3 #15     C5 #6       3.384   -0.002    0.101   -0.103    2.295  3.793  0.025 
 H3 #15     H2 #14      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H4 #16     N1 #1       3.358   -0.033    0.040   -0.072   -1.962  3.409  0.033 
 H4 #16     C1 #2       3.866   -0.024    0.019   -0.043    4.591  3.793  0.025 
 H4 #16     C2 #3       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4 #16     H3 #15      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H5 #17     C1 #2       3.329    0.009    0.124   -0.115    3.992  3.793  0.025 
 H5 #17     C2 #3       3.842   -0.024    0.021   -0.045   -1.920  3.793  0.025 
 H5 #17     C3 #4       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H5 #17     H1 #13      2.298    0.074    0.223   -0.150    7.272  2.792  0.021 
 H5 #17     H4 #16      2.527    0.033    0.156   -0.123    2.174  2.970  0.022 
 H6 #18     C1 #2       2.584    0.413    0.785   -0.372   15.597  3.403  0.031 
 H6 #18     C2 #3       2.744    0.162    0.415   -0.253   -8.147  3.403  0.031 
 H6 #18     C7 #9       3.312   -0.031    0.044   -0.075   -5.078  3.403  0.031 
 H6 #18     C9 #11      3.273   -0.029    0.051   -0.081   -5.137  3.403  0.031 
 H6 #18     H2 #14      2.456    0.006    0.103   -0.097    9.083  2.792  0.021 
 H7 #19     N1 #1       2.872    0.066    0.265   -0.200   -3.051  3.409  0.033 
 H7 #19     C1 #2       2.826    0.418    0.748   -0.331    4.690  3.793  0.025 
 H7 #19     C2 #3       4.060   -0.021    0.010   -0.031   -1.818  3.793  0.025 
 H7 #19     C5 #6       4.063   -0.021    0.010   -0.031    2.555  3.793  0.025 
 H7 #19     N2 #7       3.373   -0.033    0.037   -0.070   -1.953  3.409  0.033 
 H7 #19     C9 #11      3.381   -0.001    0.103   -0.104   -1.633  3.793  0.025 
 H7 #19     C10 #12     3.845   -0.024    0.021   -0.045    2.699  3.793  0.025 
 H7 #19     H1 #13      2.456    0.006    0.103   -0.097    9.083  2.792  0.021 
 H8 #20     C6 #8       3.412   -0.006    0.092   -0.098    3.896  3.793  0.025 
 H8 #20     C10 #12     3.384   -0.002    0.101   -0.103    2.295  3.793  0.025 
 H8 #20     H7 #19      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H9 #21     N2 #7       3.358   -0.033    0.040   -0.072   -1.962  3.409  0.033 
 H9 #21     C6 #8       3.866   -0.024    0.019   -0.043    4.592  3.793  0.025 
 H9 #21     C7 #9       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H9 #21     H8 #20      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H10 #22    C6 #8       3.329    0.009    0.124   -0.115    3.992  3.793  0.025 
 H10 #22    C7 #9       3.842   -0.024    0.021   -0.045   -1.920  3.793  0.025 
 H10 #22    C8 #10      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H10 #22    H6 #18      2.298    0.074    0.224   -0.150    7.272  2.792  0.021 
 H10 #22    H9 #21      2.527    0.033    0.156   -0.123    2.174  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  2-(3,5-DIMETHYLPYRAZOLYL)-1,3-BENZOTHIAZOLE                 981051406          

 
 
 New Structure Name/Conformational Index: BITNAT10

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           9
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           1           2
  EXOCYCLIC MULT BOND           6           5
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          10
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C5A    C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       C5B    N1 #7       N5B    C7 #8       C5A 
 S1 #9       STHI   N2 #10      NPYL   C8 #11      C5A    C9 #12      C5B 
 C10 #13     C5B    N3 #14      N5A    C11 #15     CR     C12 #16     CR  
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        63    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        64    N1 #7        66    C7 #8        63
 S1 #9        44    N2 #10       39    C8 #11       63    C9 #12       64
 C10 #13      64    N3 #14       65    C11 #15       1    C12 #16       1
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N1 #7      0.000    C7 #8      0.000
 S1 #9      0.000    N2 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    N3 #14     0.000    C11 #15    0.000    C12 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.040    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.150
 C5 #5     -0.150    C6 #6      0.227    N1 #7     -0.565    C7 #8      0.302
 S1 #9     -0.080    N2 #10     0.646    C8 #11    -0.332    C9 #12    -0.150
 C10 #13    0.108    N3 #14    -0.707    C11 #15    0.181    C12 #16    0.180
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.150    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000    H11 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.11955
 
 Bond Stretching          3.00418
 Angle Bending            5.17011
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.56407
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       43.09663
     vdW Attraction     -24.03284
     Net vdW             19.06380
 Electrostatic           38.44553
 
     RMS gradient =  2.88E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         63   37     0      1.405    1.372    0.033     0.439     6.095
 C1 #1      C6 #6         63   64     0      1.397    1.377    0.020     0.206     7.118
 C1 #1      S1 #9         63   44     0      1.722    1.717    0.005     0.008     3.589
 C2 #2      C3 #3         37   37     0      1.398    1.374    0.024     0.226     5.573
 C2 #2      H1 #17        37    5     0      1.086    1.084    0.002     0.001     5.306
 C3 #3      C4 #4         37   37     0      1.391    1.374    0.017     0.117     5.573
 C3 #3      H2 #18        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #4      C5 #5         37   37     0      1.399    1.374    0.025     0.236     5.573
 C4 #4      H3 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #5      C6 #6         37   64     0      1.410    1.379    0.031     0.394     6.161
 C5 #5      H4 #20        37    5     0      1.085    1.084    0.001     0.001     5.306
 C6 #6      N1 #7         64   66     0      1.385    1.369    0.016     0.084     4.456
 N1 #7      C7 #8         66   63     0      1.317    1.313    0.004     0.009     8.326
 C7 #8      S1 #9         63   44     0      1.706    1.717   -0.011     0.034     3.589
 C7 #8      N2 #10        63   39     1      1.406    1.369    0.037     0.564     6.137
 N2 #10     C8 #11        39   63     0      1.390    1.364    0.026     0.284     6.301
 N2 #10     N3 #14        39   65     0      1.364    1.339    0.025     0.228     5.513
 C8 #11     C9 #12        63   64     0      1.378    1.377    0.001     0.001     7.118
 C8 #11     C12 #16       63    1     0      1.484    1.471    0.013     0.055     4.481
 C9 #12     C10 #13       64   64     0      1.407    1.418   -0.011     0.042     4.313
 C9 #12     H5 #21        64    5     0      1.081    1.080    0.001     0.001     5.506
 C10 #13    N3 #14        64   65     0      1.335    1.335    0.000     0.000     8.258
 C10 #13    C11 #15       64    1     0      1.483    1.469    0.014     0.058     4.518
 C11 #15    H6 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #15    H7 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #15    H8 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #16    H9 #25         1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #16    H10 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C12 #16    H11 #27        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.0042


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   63   64    0     121.906    122.881     -0.975      0.014      0.679
 C2   C1 #1      S1    37   63   44    0     129.140    133.930     -4.790      0.397      0.764
 C6   C1 #1      S1    64   63   44    0     108.954    108.480      0.474      0.004      0.853
 C1   C2 #2      C3    63   37   37    0     118.244    111.243      7.001      0.488      0.478
 C1   C2 #2      H1    63   37    5    0     120.942    121.238     -0.296      0.001      0.702
 C3   C2 #2      H1    37   37    5    0     120.814    120.571      0.243      0.001      0.563
 C2   C3 #3      C4    37   37   37    0     120.861    119.977      0.884      0.011      0.669
 C2   C3 #3      H2    37   37    5    0     119.450    120.571     -1.121      0.016      0.563
 C4   C3 #3      H2    37   37    5    0     119.689    120.571     -0.882      0.010      0.563
 C3   C4 #4      C5    37   37   37    0     120.439    119.977      0.462      0.003      0.669
 C3   C4 #4      H3    37   37    5    0     119.953    120.571     -0.618      0.005      0.563
 C5   C4 #4      H3    37   37    5    0     119.609    120.571     -0.962      0.012      0.563
 C4   C5 #5      C6    37   37   64    0     119.844    112.567      7.277      0.466      0.423
 C4   C5 #5      H4    37   37    5    0     120.617    120.571      0.046      0.000      0.563
 C6   C5 #5      H4    64   37    5    0     119.539    121.446     -1.907      0.042      0.523
 C1   C6 #6      C5    63   64   37    0     118.707    117.966      0.741      0.011      0.906
 C1   C6 #6      N1    63   64   66    0     115.434    111.621      3.813      0.322      1.038
 C5   C6 #6      N1    37   64   66    0     125.859    130.337     -4.478      0.383      0.845
 C6   N1 #7      C7    64   66   63    0     109.230    103.779      5.451      0.756      1.206
 N1   C7 #8      S1    66   63   44    0     116.603    114.516      2.087      0.080      0.854
 N1   C7 #8      N2    66   63   39    1     123.437    120.834      2.603      0.160      1.095
 S1   C7 #8      N2    44   63   39    1     119.960    114.126      5.834      0.819      1.144
 C1   S1 #9      C7    63   44   63    0      89.779     88.495      1.284      0.070      1.962
 C7   N2 #10     C8    63   39   63    1     129.167    128.078      1.089      0.023      0.887
 C7   N2 #10     N3    63   39   65    1     119.799    117.990      1.809      0.081      1.146
 C8   N2 #10     N3    63   39   65    0     111.034    112.087     -1.053      0.031      1.284
 N2   C8 #11     C9    39   63   64    0     106.480    107.255     -0.775      0.011      0.813
 N2   C8 #11     C12   39   63    1    0     123.746    121.832      1.914      0.074      0.935
 C9   C8 #11     C12   64   63    1    0     129.774    131.378     -1.604      0.042      0.737
 C8   C9 #12     C10   63   64   64    0     105.368    108.239     -2.871      0.160      0.866
 C8   C9 #12     H5    63   64    5    0     126.779    126.170      0.609      0.004      0.501
 C10  C9 #12     H5    64   64    5    0     127.852    127.405      0.447      0.002      0.546
 C9   C10 #13    N3    64   64   65    0     111.803    113.570     -1.767      0.063      0.916
 C9   C10 #13    C11   64   64    1    0     128.090    128.061      0.029      0.000      0.766
 N3   C10 #13    C11   65   64    1    0     120.107    120.640     -0.533      0.006      0.963
 N2   N3 #14     C10   39   65   64    0     105.314    101.550      3.764      0.526      1.738
 C10  C11 #15    H6    64    1    5    0     110.535    110.457      0.078      0.000      0.622
 C10  C11 #15    H7    64    1    5    0     110.540    110.457      0.083      0.000      0.622
 C10  C11 #15    H8    64    1    5    0     111.146    110.457      0.689      0.006      0.622
 H6   C11 #15    H7     5    1    5    0     108.491    108.836     -0.345      0.001      0.516
 H6   C11 #15    H8     5    1    5    0     108.011    108.836     -0.825      0.008      0.516
 H7   C11 #15    H8     5    1    5    0     108.017    108.836     -0.819      0.008      0.516
 C8   C12 #16    H9    63    1    5    0     110.990    110.467      0.523      0.004      0.621
 C8   C12 #16    H10   63    1    5    0     110.633    110.467      0.166      0.000      0.621
 C8   C12 #16    H11   63    1    5    0     110.988    110.467      0.521      0.004      0.621
 H9   C12 #16    H10    5    1    5    0     107.464    108.836     -1.372      0.021      0.516
 H9   C12 #16    H11    5    1    5    0     109.175    108.836      0.339      0.001      0.516
 H10  C12 #16    H11    5    1    5    0     107.458    108.836     -1.378      0.022      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.1701


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      C6    37   63   64    0     121.906     -0.975      0.033      0.004     -0.045
 C6   C1 #1      C2    64   63   37    0     121.906     -0.975      0.020     -0.025      0.497
 C2   C1 #1      S1    37   63   44    0     129.140     -4.790      0.033     -0.118      0.300
 S1   C1 #1      C2    44   63   37    0     129.140     -4.790      0.005     -0.033      0.500
 C6   C1 #1      S1    64   63   44    0     108.954      0.474      0.020      0.010      0.426
 S1   C1 #1      C6    44   63   64    0     108.954      0.474      0.005      0.004      0.581
 C1   C2 #2      C3    63   37   37    0     118.244      7.001      0.033     -0.124     -0.215
 C3   C2 #2      C1    37   37   63    0     118.244      7.001      0.024     -0.074     -0.173
 C1   C2 #2      H1    63   37    5    0     120.942     -0.296      0.033     -0.011      0.434
 H1   C2 #2      C1     5   37   63    0     120.942     -0.296      0.002      0.000      0.216
 C3   C2 #2      H1    37   37    5    0     120.814      0.243      0.024      0.004      0.250
 H1   C2 #2      C3     5   37   37    0     120.814      0.243      0.002      0.000      0.279
 C2   C3 #3      C4    37   37   37    0     120.861      0.884      0.024     -0.022     -0.411
 C4   C3 #3      C2    37   37   37    0     120.861      0.884      0.017     -0.016     -0.411
 C2   C3 #3      H2    37   37    5    0     119.450     -1.121      0.024     -0.017      0.250
 H2   C3 #3      C2     5   37   37    0     119.450     -1.121      0.004     -0.003      0.279
 C4   C3 #3      H2    37   37    5    0     119.689     -0.882      0.017     -0.010      0.250
 H2   C3 #3      C4     5   37   37    0     119.689     -0.882      0.004     -0.003      0.279
 C3   C4 #4      C5    37   37   37    0     120.439      0.462      0.017     -0.008     -0.411
 C5   C4 #4      C3    37   37   37    0     120.439      0.462      0.025     -0.012     -0.411
 C3   C4 #4      H3    37   37    5    0     119.953     -0.618      0.017     -0.007      0.250
 H3   C4 #4      C3     5   37   37    0     119.953     -0.618      0.004     -0.002      0.279
 C5   C4 #4      H3    37   37    5    0     119.609     -0.962      0.025     -0.015      0.250
 H3   C4 #4      C5     5   37   37    0     119.609     -0.962      0.004     -0.002      0.279
 C4   C5 #5      C6    37   37   64    0     119.844      7.277      0.025     -0.104     -0.229
 C6   C5 #5      C4    64   37   37    0     119.844      7.277      0.031     -0.129     -0.229
 C4   C5 #5      H4    37   37    5    0     120.617      0.046      0.025      0.001      0.250
 H4   C5 #5      C4     5   37   37    0     120.617      0.046      0.001      0.000      0.279
 C6   C5 #5      H4    64   37    5    0     119.539     -1.907      0.031     -0.054      0.364
 H4   C5 #5      C6     5   37   64    0     119.539     -1.907      0.001     -0.001      0.167
 C1   C6 #6      C5    63   64   37    0     118.707      0.741      0.020      0.011      0.299
 C5   C6 #6      C1    37   64   63    0     118.707      0.741      0.031      0.003      0.059
 C1   C6 #6      N1    63   64   66    0     115.434      3.813      0.020      0.034      0.171
 N1   C6 #6      C1    66   64   63    0     115.434      3.813      0.016      0.012      0.078
 C5   C6 #6      N1    37   64   66    0     125.859     -4.478      0.031     -0.104      0.300
 N1   C6 #6      C5    66   64   37    0     125.859     -4.478      0.016     -0.055      0.300
 C6   N1 #7      C7    64   66   63    0     109.230      5.451      0.016     -0.039     -0.173
 C7   N1 #7      C6    63   66   64    0     109.230      5.451      0.004      0.011      0.213
 N1   C7 #8      S1    66   63   44    0     116.603      2.087      0.004      0.007      0.365
 S1   C7 #8      N1    44   63   66    0     116.603      2.087     -0.011     -0.032      0.542
 N1   C7 #8      N2    66   63   39    1     123.437      2.603      0.004      0.008      0.300
 N2   C7 #8      N1    39   63   66    1     123.437      2.603      0.037      0.073      0.300
 S1   C7 #8      N2    44   63   39    1     119.960      5.834     -0.011     -0.083      0.500
 N2   C7 #8      S1    39   63   44    1     119.960      5.834      0.037      0.163      0.300
 C1   S1 #9      C7    63   44   63    0      89.779      1.284      0.005      0.010      0.591
 C7   S1 #9      C1    63   44   63    0      89.779      1.284     -0.011     -0.022      0.591
 C7   N2 #10     C8    63   39   63    1     129.167      1.089      0.037      0.030      0.300
 C8   N2 #10     C7    63   39   63    1     129.167      1.089      0.026      0.021      0.300
 C7   N2 #10     N3    63   39   65    1     119.799      1.809      0.037      0.051      0.300
 N3   N2 #10     C7    65   39   63    1     119.799      1.809      0.025      0.033      0.300
 C8   N2 #10     N3    63   39   65    0     111.034     -1.053      0.026     -0.050      0.741
 N3   N2 #10     C8    65   39   63    0     111.034     -1.053      0.025     -0.033      0.506
 N2   C8 #11     C9    39   63   64    0     106.480     -0.775      0.026     -0.021      0.422
 C9   C8 #11     N2    64   63   39    0     106.480     -0.775      0.001     -0.001      0.409
 N2   C8 #11     C12   39   63    1    0     123.746      1.914      0.026      0.037      0.300
 C12  C8 #11     N2     1   63   39    0     123.746      1.914      0.013      0.019      0.300
 C9   C8 #11     C12   64   63    1    0     129.774     -1.604      0.001     -0.002      0.300
 C12  C8 #11     C9     1   63   64    0     129.774     -1.604      0.013     -0.016      0.300
 C8   C9 #12     C10   63   64   64    0     105.368     -2.871      0.001     -0.002      0.206
 C10  C9 #12     C8    64   64   63    0     105.368     -2.871     -0.011      0.002      0.030
 C8   C9 #12     H5    63   64    5    0     126.779      0.609      0.001      0.001      0.345
 H5   C9 #12     C8     5   64   63    0     126.779      0.609      0.001      0.000      0.086
 C10  C9 #12     H5    64   64    5    0     127.852      0.447     -0.011     -0.005      0.369
 H5   C9 #12     C10    5   64   64    0     127.852      0.447      0.001      0.000      0.085
 C9   C10 #13    N3    64   64   65    0     111.803     -1.767     -0.011      0.004      0.079
 N3   C10 #13    C9    65   64   64    0     111.803     -1.767      0.000      0.000      0.403
 C9   C10 #13    C11   64   64    1    0     128.090      0.029     -0.011      0.000      0.300
 C11  C10 #13    C9     1   64   64    0     128.090      0.029      0.014      0.000      0.300
 N3   C10 #13    C11   65   64    1    0     120.107     -0.533      0.000      0.000      0.300
 C11  C10 #13    N3     1   64   65    0     120.107     -0.533      0.014     -0.005      0.300
 N2   N3 #14     C10   39   65   64    0     105.314      3.764      0.025      0.123      0.528
 C10  N3 #14     N2    64   65   39    0     105.314      3.764      0.000      0.001      0.644
 C10  C11 #15    H6    64    1    5    0     110.535      0.078      0.014      0.001      0.300
 H6   C11 #15    C10    5    1   64    0     110.535      0.078      0.002      0.000      0.100
 C10  C11 #15    H7    64    1    5    0     110.540      0.083      0.014      0.001      0.300
 H7   C11 #15    C10    5    1   64    0     110.540      0.083      0.002      0.000      0.100
 C10  C11 #15    H8    64    1    5    0     111.146      0.689      0.014      0.007      0.300
 H8   C11 #15    C10    5    1   64    0     111.146      0.689      0.002      0.000      0.100
 H6   C11 #15    H7     5    1    5    0     108.491     -0.345      0.002      0.000      0.115
 H7   C11 #15    H6     5    1    5    0     108.491     -0.345      0.002      0.000      0.115
 H6   C11 #15    H8     5    1    5    0     108.011     -0.825      0.002      0.000      0.115
 H8   C11 #15    H6     5    1    5    0     108.011     -0.825      0.002      0.000      0.115
 H7   C11 #15    H8     5    1    5    0     108.017     -0.819      0.002      0.000      0.115
 H8   C11 #15    H7     5    1    5    0     108.017     -0.819      0.002      0.000      0.115
 C8   C12 #16    H9    63    1    5    0     110.990      0.523      0.013      0.005      0.300
 H9   C12 #16    C8     5    1   63    0     110.990      0.523      0.001      0.000      0.100
 C8   C12 #16    H10   63    1    5    0     110.633      0.166      0.013      0.002      0.300
 H10  C12 #16    C8     5    1   63    0     110.633      0.166      0.002      0.000      0.100
 C8   C12 #16    H11   63    1    5    0     110.988      0.521      0.013      0.005      0.300
 H11  C12 #16    C8     5    1   63    0     110.988      0.521      0.001      0.000      0.100
 H9   C12 #16    H10    5    1    5    0     107.464     -1.372      0.001     -0.001      0.115
 H10  C12 #16    H9     5    1    5    0     107.464     -1.372      0.002     -0.001      0.115
 H9   C12 #16    H11    5    1    5    0     109.175      0.339      0.001      0.000      0.115
 H11  C12 #16    H9     5    1    5    0     109.175      0.339      0.001      0.000      0.115
 H10  C12 #16    H11    5    1    5    0     107.458     -1.378      0.002     -0.001      0.115
 H11  C12 #16    H10    5    1    5    0     107.458     -1.378      0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5641


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   S1 #9         37 63 64 44         0.000       0.000      0.050
 C2   C1   S1   C6 #6         37 63 44 64         0.000       0.000      0.050
 C6   C1   S1   C2 #2         64 63 44 37         0.000       0.000      0.050
 C1   C2   C3   H1 #17        63 37 37  5         0.000       0.000      0.008
 C1   C2   H1   C3 #3         63 37  5 37         0.000       0.000      0.008
 C3   C2   H1   C1 #1         37 37  5 63         0.000       0.000      0.008
 C2   C3   C4   H2 #18        37 37 37  5         0.000       0.000      0.015
 C2   C3   H2   C4 #4         37 37  5 37         0.000       0.000      0.015
 C4   C3   H2   C2 #2         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H3 #19        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #3         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #20        37 37 64  5         0.000       0.000      0.012
 C4   C5   H4   C6 #6         37 37  5 64         0.000       0.000      0.012
 C6   C5   H4   C4 #4         64 37  5 37         0.000       0.000      0.012
 C1   C6   C5   N1 #7         63 64 37 66         0.000       0.000      0.040
 C1   C6   N1   C5 #5         63 64 66 37         0.000       0.000      0.040
 C5   C6   N1   C1 #1         37 64 66 63         0.000       0.000      0.040
 N1   C7   S1   N2 #10        66 63 44 39         0.000       0.000      0.050
 N1   C7   N2   S1 #9         66 63 39 44         0.000       0.000      0.050
 S1   C7   N2   N1 #7         44 63 39 66         0.000       0.000      0.050
 C7   N2   C8   N3 #14        63 39 63 65         0.000       0.000      0.020
 C7   N2   N3   C8 #11        63 39 65 63         0.000       0.000      0.020
 C8   N2   N3   C7 #8         63 39 65 63         0.000       0.000      0.020
 N2   C8   C9   C12 #16       39 63 64  1         0.000       0.000      0.050
 N2   C8   C12  C9 #12        39 63  1 64         0.000       0.000      0.050
 C9   C8   C12  N2 #10        64 63  1 39         0.000       0.000      0.050
 C8   C9   C10  H5 #21        63 64 64  5         0.000       0.000      0.006
 C8   C9   H5   C10 #13       63 64  5 64         0.000       0.000      0.006
 C10  C9   H5   C8 #11        64 64  5 63         0.000       0.000      0.006
 C9   C10  N3   C11 #15       64 64 65  1         0.000       0.000      0.040
 C9   C10  C11  N3 #14        64 64  1 65         0.000       0.000      0.040
 N3   C10  C11  C9 #12        65 64  1 64         0.000       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      C4       63  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H2       63  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       63  64  37  37     0       0.001     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H4       63  64  37   5     0     179.999     0.000   0.000   7.000   0.000
 C1   C6 #6      N1 #7      C7       63  64  66  63     0       0.005     0.000   0.000   7.000   0.000
 C1   S1 #9      C7 #8      N1       63  44  63  66     0       0.004     0.000   0.000   7.000   0.000
 C1   S1 #9      C7 #8      N2       63  44  63  39     0    -180.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  63  64  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      N1       37  63  64  66     0     179.996     0.000   0.000   7.000   0.000
 C2   C1 #1      S1 #9      C7       37  63  44  63     0    -179.999     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H3       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  63  64     0       0.001     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      S1       37  37  63  44     0     179.999     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  64     0      -0.004     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H4       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      H1       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      N1       37  37  64  66     0    -179.994     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H2       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C5   C6 #6      C1 #1      S1       37  64  63  44     0    -179.998     0.000   0.000   7.000   0.000
 C5   C6 #6      N1 #7      C7       37  64  66  63     0    -179.999     0.000   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H1       64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C1 #1      S1 #9      C7       64  63  44  63     0      -0.001     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H3       64  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C6   N1 #7      C7 #8      S1       64  66  63  44     0      -0.006     0.000   0.000   7.000   0.000
 C6   N1 #7      C7 #8      N2       64  66  63  39     0     179.998     0.000   0.000   7.000   0.000
 N1   C6 #6      C1 #1      S1       66  64  63  44     0      -0.002     0.000   0.000   7.000   0.000
 N1   C6 #6      C5 #5      H4       66  64  37   5     0       0.004     0.000   0.000   7.000   0.000
 N1   C7 #8      N2 #10     C8       66  63  39  63     1      -0.003     0.000   0.000   6.000   0.000
 N1   C7 #8      N2 #10     N3       66  63  39  65     1     179.997     0.000   0.000   6.000   0.000
 C7   N2 #10     C8 #11     C9       63  39  63  64     0     180.000     0.000   0.000   4.000   0.000
 C7   N2 #10     C8 #11     C12      63  39  63   1     0       0.002     0.000   0.000   4.000   0.000
 C7   N2 #10     N3 #14     C10      63  39  65  64     0     180.000     0.000   0.000   4.000   0.000
 S1   C1 #1      C2 #2      H1       44  63  37   5     0      -0.003     0.000   0.000   7.000   0.000
 S1   C7 #8      N2 #10     C8       44  63  39  63     1    -179.999     0.000   0.000   6.000   0.000
 S1   C7 #8      N2 #10     N3       44  63  39  65     1       0.001     0.000   0.000   6.000   0.000
 N2   C8 #11     C9 #12     C10      39  63  64  64     0       0.001     0.000   0.000   7.000   0.000
 N2   C8 #11     C9 #12     H5       39  63  64   5     0     179.999     0.000   0.000   7.000   0.000
 N2   C8 #11     C12 #16    H9       39  63   1   5     0      60.798     0.000   0.000   0.000   0.000
 N2   C8 #11     C12 #16    H10      39  63   1   5     0    -179.997     0.000   0.000   0.000   0.000
 N2   C8 #11     C12 #16    H11      39  63   1   5     0     -60.801     0.000   0.000   0.000   0.000
 N2   N3 #14     C10 #13    C9       39  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 N2   N3 #14     C10 #13    C11      39  65  64   1     0     179.998     0.000   0.000   7.000   0.000
 C8   N2 #10     N3 #14     C10      63  39  65  64     0       0.000     0.000   0.000   4.000   0.000
 C8   C9 #12     C10 #13    N3       63  64  64  65     0      -0.001     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    C11      63  64  64   1     0    -179.999     0.000   0.000   7.000   0.000
 C9   C8 #11     N2 #10     N3       64  63  39  65     0      -0.001     0.000   0.000   4.000   0.000
 C9   C8 #11     C12 #16    H9       64  63   1   5     0    -119.199     0.000   0.000   0.000   0.000
 C9   C8 #11     C12 #16    H10      64  63   1   5     0       0.006     0.000   0.000   0.000   0.000
 C9   C8 #11     C12 #16    H11      64  63   1   5     0     119.201     0.000   0.000   0.000   0.000
 C9   C10 #13    C11 #15    H6       64  64   1   5     0    -119.932     0.000   0.000   0.000   0.000
 C9   C10 #13    C11 #15    H7       64  64   1   5     0     119.935     0.000   0.000   0.000   0.000
 C9   C10 #13    C11 #15    H8       64  64   1   5     0      -0.004     0.000   0.000   0.000   0.000
 C10  C9 #12     C8 #11     C12      64  64  63   1     0     179.999     0.000   0.000   7.000   0.000
 N3   N2 #10     C8 #11     C12      65  39  63   1     0    -179.999     0.000   0.000   4.000   0.000
 N3   C10 #13    C9 #12     H5       65  64  64   5     0    -179.998     0.000   0.000   7.000   0.000
 N3   C10 #13    C11 #15    H6       65  64   1   5     0      60.071     0.000   0.000   0.000   0.000
 N3   C10 #13    C11 #15    H7       65  64   1   5     0     -60.063     0.000   0.000   0.000   0.000
 N3   C10 #13    C11 #15    H8       65  64   1   5     0     179.998     0.000   0.000   0.000   0.000
 C11  C10 #13    C9 #12     H5        1  64  64   5     0       0.004     0.000   0.000   7.000   0.000
 C12  C8 #11     C9 #12     H5        1  63  64   5     0      -0.004     0.000   0.000   7.000   0.000
 H1   C2 #2      C3 #3      H2        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H2   C3 #3      C4 #4      H3        5  37  37   5     0      -0.005     0.000   0.000   7.000   0.000
 H3   C4 #4      C5 #5      H4        5  37  37   5     0       0.005     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    57.509    19.064    43.097   -24.033    38.446     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.777    4.209    6.137   -1.928   -0.529  4.193  0.068 
 C5 #5      C2 #2       2.817    3.660    5.420   -1.760    1.954  4.193  0.068 
 C6 #6      C3 #3       2.805    3.817    5.625   -1.808   -2.973  4.193  0.068 
 N1 #7      C2 #2       3.668   -0.043    0.163   -0.206    5.681  3.955  0.063 
 N1 #7      C3 #3       4.186   -0.056    0.030   -0.087    6.647  3.955  0.063 
 N1 #7      C4 #4       3.738   -0.053    0.129   -0.182    5.576  3.955  0.063 
 C7 #8      C2 #2       3.819   -0.031    0.218   -0.249   -2.917  4.193  0.068 
 C7 #8      C3 #3       4.713   -0.048    0.015   -0.063   -3.159  4.193  0.068 
 C7 #8      C4 #4       4.616   -0.053    0.019   -0.072   -3.225  4.193  0.068 
 C7 #8      C5 #5       3.562    0.108    0.499   -0.392   -3.125  4.193  0.068 
 S1 #9      C3 #3       4.067   -0.117    0.259   -0.377    0.726  4.286  0.134 
 S1 #9      C4 #4       4.483   -0.124    0.075   -0.199    0.879  4.286  0.134 
 S1 #9      C5 #5       3.892   -0.055    0.446   -0.501    0.758  4.286  0.134 
 N2 #10     C1 #1       3.796   -0.047    0.178   -0.226    1.672  4.095  0.069 
 N2 #10     C6 #6       3.557    0.047    0.392   -0.345   10.129  4.095  0.069 
 C8 #11     C6 #6       4.364   -0.064    0.041   -0.104   -5.668  4.193  0.068 
 C8 #11     N1 #7       3.009    0.807    1.546   -0.739   15.260  3.955  0.063 
 C8 #11     S1 #9       4.045   -0.113    0.278   -0.390    1.613  4.286  0.134 
 C9 #12     N1 #7       4.317   -0.051    0.020   -0.071    6.448  3.955  0.063 
 C9 #12     C7 #8       3.597    0.078    0.446   -0.368   -3.094  4.193  0.068 
 C9 #12     S1 #9       4.850   -0.092    0.027   -0.119    0.813  4.286  0.134 
 C10 #13    N1 #7       4.541   -0.040    0.010   -0.051   -4.408  3.955  0.063 
 C10 #13    C7 #8       3.482    0.195    0.649   -0.454    2.297  4.193  0.068 
 C10 #13    S1 #9       4.275   -0.134    0.138   -0.272   -0.662  4.286  0.134 
 N3 #14     C1 #1       4.461   -0.053    0.020   -0.073   -2.081  4.055  0.068 
 N3 #14     C6 #6       4.584   -0.047    0.014   -0.061  -11.507  4.055  0.068 
 N3 #14     N1 #7       3.619   -0.066    0.117   -0.183   27.119  3.767  0.070 
 N3 #14     S1 #9       2.950    4.009    6.412   -2.403    4.694  4.162  0.130 
 C11 #15    N2 #10      3.563   -0.017    0.262   -0.279    8.055  3.961  0.070 
 C11 #15    C8 #11      3.667   -0.017    0.248   -0.265   -4.022  4.075  0.067 
 C12 #16    C6 #6       4.284   -0.061    0.035   -0.096    3.133  4.075  0.067 
 C12 #16    N1 #7       2.928    0.709    1.433   -0.724  -11.346  3.795  0.067 
 C12 #16    C7 #8       3.106    0.835    1.608   -0.773    4.292  4.075  0.067 
 C12 #16    S1 #9       4.804   -0.082    0.021   -0.103   -0.985  4.180  0.128 
 C12 #16    C10 #13     3.678   -0.021    0.239   -0.259    1.296  4.075  0.067 
 C12 #16    N3 #14      3.687   -0.058    0.149   -0.206   -8.479  3.914  0.070 
 H1 #17     C4 #4       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H1 #17     C5 #5       3.903   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H1 #17     C6 #6       3.433   -0.009    0.085   -0.094    2.437  3.793  0.025 
 H1 #17     S1 #9       3.077    0.375    0.809   -0.434   -0.956  3.929  0.044 
 H2 #18     C1 #1       3.395   -0.004    0.098   -0.101    0.434  3.793  0.025 
 H2 #18     C5 #5       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H2 #18     C6 #6       3.894   -0.024    0.018   -0.041    2.870  3.793  0.025 
 H2 #18     H1 #17      2.490    0.049    0.185   -0.136    2.207  2.970  0.022 
 H3 #19     C1 #1       3.865   -0.024    0.019   -0.043    0.509  3.793  0.025 
 H3 #19     C2 #2       3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H3 #19     C6 #6       3.415   -0.006    0.091   -0.097    2.450  3.793  0.025 
 H3 #19     H2 #18      2.473    0.058    0.199   -0.142    2.221  2.970  0.022 
 H4 #20     C1 #1       3.399   -0.004    0.096   -0.100    0.433  3.793  0.025 
 H4 #20     C2 #2       3.903   -0.024    0.017   -0.041   -1.890  3.793  0.025 
 H4 #20     C3 #3       3.407   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H4 #20     N1 #7       2.762    0.125    0.369   -0.243   -7.510  3.368  0.034 
 H4 #20     C7 #8       4.023   -0.022    0.011   -0.033    3.694  3.793  0.025 
 H4 #20     H3 #19      2.489    0.050    0.186   -0.136    2.207  2.970  0.022 
 H5 #21     N2 #10      3.270   -0.007    0.106   -0.113    7.265  3.633  0.028 
 H5 #21     N3 #14      3.312   -0.021    0.075   -0.096   -7.854  3.563  0.030 
 H5 #21     C11 #15     3.001    0.073    0.256   -0.183    2.216  3.599  0.028 
 H5 #21     C12 #16     2.988    0.081    0.269   -0.188    2.213  3.599  0.028 
 H6 #22     C9 #12      3.299    0.015    0.137   -0.122    0.000  3.793  0.025 
 H6 #22     N3 #14      2.763    0.290    0.599   -0.309    0.000  3.563  0.030 
 H7 #23     C9 #12      3.299    0.015    0.137   -0.122    0.000  3.793  0.025 
 H7 #23     N3 #14      2.763    0.290    0.599   -0.309    0.000  3.563  0.030 
 H8 #24     C8 #11      4.041   -0.022    0.011   -0.032    0.000  3.793  0.025 
 H8 #24     C9 #12      2.746    0.593    0.989   -0.396    0.000  3.793  0.025 
 H8 #24     N3 #14      3.350   -0.024    0.065   -0.089    0.000  3.563  0.030 
 H8 #24     H5 #21      2.730   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H9 #25     C6 #6       3.964   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H9 #25     N1 #7       2.714    0.176    0.449   -0.273    0.000  3.368  0.034 
 H9 #25     C7 #8       3.130    0.081    0.252   -0.171    0.000  3.793  0.025 
 H9 #25     N2 #10      2.871    0.208    0.469   -0.262    0.000  3.633  0.028 
 H9 #25     C9 #12      3.291    0.018    0.142   -0.124    0.000  3.793  0.025 
 H10 #26    N2 #10      3.426   -0.024    0.060   -0.083    0.000  3.633  0.028 
 H10 #26    C9 #12      2.752    0.578    0.969   -0.391    0.000  3.793  0.025 
 H10 #26    H5 #21      2.726   -0.012    0.063   -0.075    0.000  2.970  0.022 
 H11 #27    C6 #6       3.964   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H11 #27    N1 #7       2.714    0.176    0.448   -0.273    0.000  3.368  0.034 
 H11 #27    C7 #8       3.130    0.081    0.252   -0.171    0.000  3.793  0.025 
 H11 #27    N2 #10      2.871    0.208    0.469   -0.262    0.000  3.633  0.028 
 H11 #27    C9 #12      3.291    0.018    0.142   -0.124    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  PHENOTHIAZINE BIS(PYROMELLITIC DIANHYDRIDE)                 981051406          

 
 
 New Structure Name/Conformational Index: BIYBIU10

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S          12
      PI PAIR ON SP2-N          11
 SUBRING  2 has  8 PI electrons
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C23 #1      CB     C24 #2      CB     C25 #3      CB     C26 #4      CB  
 C27 #5      CB     C28 #6      CB     C29 #7      CB     C30 #8      CB  
 C31 #9      CB     C32 #10     CB     N1 #11      NC=C   S1 #12      S   
 C21 #13     CB     C22 #14     CB     H25 #15     HC     H26 #16     HC  
 H27 #17     HC     H29 #18     HC     H30 #19     HC     H31 #20     HC  
 H10 #21     HNCC   H1 #22      HC     H2 #23      HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C23 #1       37    C24 #2       37    C25 #3       37    C26 #4       37
 C27 #5       37    C28 #6       37    C29 #7       37    C30 #8       37
 C31 #9       37    C32 #10      37    N1 #11       40    S1 #12       15
 C21 #13      37    C22 #14      37    H25 #15       5    H26 #16       5
 H27 #17       5    H29 #18       5    H30 #19       5    H31 #20       5
 H10 #21      28    H1 #22        5    H2 #23        5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C23 #1     0.000    C24 #2     0.000    C25 #3     0.000    C26 #4     0.000
 C27 #5     0.000    C28 #6     0.000    C29 #7     0.000    C30 #8     0.000
 C31 #9     0.000    C32 #10    0.000    N1 #11     0.000    S1 #12     0.000
 C21 #13    0.000    C22 #14    0.000    H25 #15    0.000    H26 #16    0.000
 H27 #17    0.000    H29 #18    0.000    H30 #19    0.000    H31 #20    0.000
 H10 #21    0.000    H1 #22     0.000    H2 #23     0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C23 #1     0.100    C24 #2     0.102    C25 #3    -0.150    C26 #4    -0.150
 C27 #5    -0.150    C28 #6    -0.150    C29 #7    -0.150    C30 #8    -0.150
 C31 #9    -0.150    C32 #10   -0.150    N1 #11    -0.600    S1 #12    -0.203
 C21 #13    0.102    C22 #14    0.100    H25 #15    0.150    H26 #16    0.150
 H27 #17    0.150    H29 #18    0.150    H30 #19    0.150    H31 #20    0.150
 H10 #21    0.400    H1 #22     0.150    H2 #23     0.150
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     51.30023
 
 Bond Stretching          3.33575
 Angle Bending            3.58162
 Out-of-Plane Bending    -0.02164
 Stretch-Bend            -0.31938
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           8.63438
     Total Torsion        8.63438
 Nonbonded
     vdW Repulsion       57.65243
     vdW Attraction     -26.42796
     Net vdW             31.22447
 Electrostatic            4.86502
 
     RMS gradient =  3.01E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C23 #1     C24 #2        37   37     0      1.405    1.374    0.031     0.365     5.573
 C23 #1     C28 #6        37   37     0      1.405    1.374    0.031     0.354     5.573
 C23 #1     N1 #11        37   40     0      1.406    1.398    0.008     0.030     6.168
 C24 #2     C25 #3        37   37     0      1.404    1.374    0.030     0.331     5.573
 C24 #2     S1 #12        37   15     0      1.785    1.765    0.020     0.100     3.565
 C25 #3     C26 #4        37   37     0      1.395    1.374    0.021     0.168     5.573
 C25 #3     H25 #15       37    5     0      1.088    1.084    0.004     0.005     5.306
 C26 #4     C27 #5        37   37     0      1.390    1.374    0.016     0.105     5.573
 C26 #4     H26 #16       37    5     0      1.087    1.084    0.003     0.003     5.306
 C27 #5     C28 #6        37   37     0      1.396    1.374    0.022     0.189     5.573
 C27 #5     H27 #17       37    5     0      1.087    1.084    0.003     0.003     5.306
 C28 #6     H1 #22        37    5     0      1.087    1.084    0.003     0.003     5.306
 C29 #7     C30 #8        37   37     0      1.396    1.374    0.022     0.188     5.573
 C29 #7     C22 #14       37   37     0      1.405    1.374    0.031     0.356     5.573
 C29 #7     H29 #18       37    5     0      1.087    1.084    0.003     0.003     5.306
 C30 #8     C31 #9        37   37     0      1.390    1.374    0.016     0.105     5.573
 C30 #8     H30 #19       37    5     0      1.087    1.084    0.003     0.003     5.306
 C31 #9     C32 #10       37   37     0      1.395    1.374    0.021     0.168     5.573
 C31 #9     H31 #20       37    5     0      1.087    1.084    0.003     0.003     5.306
 C32 #10    C21 #13       37   37     0      1.404    1.374    0.030     0.329     5.573
 C32 #10    H2 #23        37    5     0      1.088    1.084    0.004     0.005     5.306
 N1 #11     C22 #14       40   37     0      1.406    1.398    0.008     0.030     6.168
 N1 #11     H10 #21       40   28     0      1.011    1.018   -0.007     0.022     6.576
 S1 #12     C21 #13       15   37     0      1.785    1.765    0.020     0.100     3.565
 C21 #13    C22 #14       37   37     0      1.405    1.374    0.031     0.366     5.573

      TOTAL BOND STRAIN ENERGY =     3.3358


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C24  C23 #1     C28   37   37   37    0     118.808    119.977     -1.169      0.020      0.669
 C24  C23 #1     N1    37   37   40    0     122.282    121.633      0.649      0.010      1.045
 C28  C23 #1     N1    37   37   40    0     118.799    121.633     -2.834      0.188      1.045
 C23  C24 #2     C25   37   37   37    0     119.740    119.977     -0.237      0.001      0.669
 C23  C24 #2     S1    37   37   15    0     122.823    121.037      1.786      0.052      0.755
 C25  C24 #2     S1    37   37   15    0     117.437    121.037     -3.600      0.220      0.755
 C24  C25 #3     C26   37   37   37    0     120.729    119.977      0.752      0.008      0.669
 C24  C25 #3     H25   37   37    5    0     120.269    120.571     -0.302      0.001      0.563
 C26  C25 #3     H25   37   37    5    0     119.001    120.571     -1.570      0.031      0.563
 C25  C26 #4     C27   37   37   37    0     119.766    119.977     -0.211      0.001      0.669
 C25  C26 #4     H26   37   37    5    0     120.004    120.571     -0.567      0.004      0.563
 C27  C26 #4     H26   37   37    5    0     120.229    120.571     -0.342      0.001      0.563
 C26  C27 #5     C28   37   37   37    0     119.880    119.977     -0.097      0.000      0.669
 C26  C27 #5     H27   37   37    5    0     120.090    120.571     -0.481      0.003      0.563
 C28  C27 #5     H27   37   37    5    0     120.029    120.571     -0.542      0.004      0.563
 C23  C28 #6     C27   37   37   37    0     121.054    119.977      1.077      0.017      0.669
 C23  C28 #6     H1    37   37    5    0     120.221    120.571     -0.350      0.002      0.563
 C27  C28 #6     H1    37   37    5    0     118.725    120.571     -1.846      0.043      0.563
 C30  C29 #7     C22   37   37   37    0     121.051    119.977      1.074      0.017      0.669
 C30  C29 #7     H29   37   37    5    0     118.731    120.571     -1.840      0.042      0.563
 C22  C29 #7     H29   37   37    5    0     120.218    120.571     -0.353      0.002      0.563
 C29  C30 #8     C31   37   37   37    0     119.881    119.977     -0.096      0.000      0.669
 C29  C30 #8     H30   37   37    5    0     120.026    120.571     -0.545      0.004      0.563
 C31  C30 #8     H30   37   37    5    0     120.091    120.571     -0.480      0.003      0.563
 C30  C31 #9     C32   37   37   37    0     119.772    119.977     -0.205      0.001      0.669
 C30  C31 #9     H31   37   37    5    0     120.222    120.571     -0.349      0.002      0.563
 C32  C31 #9     H31   37   37    5    0     120.005    120.571     -0.566      0.004      0.563
 C31  C32 #10    C21   37   37   37    0     120.723    119.977      0.746      0.008      0.669
 C31  C32 #10    H2    37   37    5    0     119.008    120.571     -1.563      0.030      0.563
 C21  C32 #10    H2    37   37    5    0     120.269    120.571     -0.302      0.001      0.563
 C23  N1 #11     C22   37   40   37    0     126.583    119.018      7.565      1.193      1.004
 C23  N1 #11     H10   37   40   28    0     115.342    110.288      5.054      0.358      0.662
 C22  N1 #11     H10   37   40   28    0     115.338    110.288      5.050      0.357      0.662
 C24  S1 #12     C21   37   15   37    0     102.915     98.802      4.113      0.467      1.295
 C32  C21 #13    S1    37   37   15    0     117.437    121.037     -3.600      0.220      0.755
 C32  C21 #13    C22   37   37   37    0     119.746    119.977     -0.231      0.001      0.669
 S1   C21 #13    C22   15   37   37    0     122.816    121.037      1.779      0.052      0.755
 C29  C22 #14    N1    37   37   40    0     118.800    121.633     -2.833      0.188      1.045
 C29  C22 #14    C21   37   37   37    0     118.804    119.977     -1.173      0.020      0.669
 N1   C22 #14    C21   40   37   37    0     122.285    121.633      0.652      0.010      1.045

     TOTAL ANGLE STRAIN ENERGY =     3.5816


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C24  C23 #1     C28   37   37   37    0     118.808     -1.169      0.031      0.038     -0.411
 C28  C23 #1     C24   37   37   37    0     118.808     -1.169      0.031      0.037     -0.411
 C24  C23 #1     N1    37   37   40    0     122.282      0.649      0.031      0.022      0.429
 N1   C23 #1     C24   40   37   37    0     122.282      0.649      0.008      0.012      0.901
 C28  C23 #1     N1    37   37   40    0     118.799     -2.834      0.031     -0.094      0.429
 N1   C23 #1     C28   40   37   37    0     118.799     -2.834      0.008     -0.053      0.901
 C23  C24 #2     C25   37   37   37    0     119.740     -0.237      0.031      0.008     -0.411
 C25  C24 #2     C23   37   37   37    0     119.740     -0.237      0.030      0.007     -0.411
 C23  C24 #2     S1    37   37   15    0     122.823      1.786      0.031      0.036      0.259
 S1   C24 #2     C23   15   37   37    0     122.823      1.786      0.020      0.059      0.650
 C25  C24 #2     S1    37   37   15    0     117.437     -3.600      0.030     -0.069      0.259
 S1   C24 #2     C25   15   37   37    0     117.437     -3.600      0.020     -0.118      0.650
 C24  C25 #3     C26   37   37   37    0     120.729      0.752      0.030     -0.023     -0.411
 C26  C25 #3     C24   37   37   37    0     120.729      0.752      0.021     -0.016     -0.411
 C24  C25 #3     H25   37   37    5    0     120.269     -0.302      0.030     -0.006      0.250
 H25  C25 #3     C24    5   37   37    0     120.269     -0.302      0.004     -0.001      0.279
 C26  C25 #3     H25   37   37    5    0     119.001     -1.570      0.021     -0.021      0.250
 H25  C25 #3     C26    5   37   37    0     119.001     -1.570      0.004     -0.004      0.279
 C25  C26 #4     C27   37   37   37    0     119.766     -0.211      0.021      0.005     -0.411
 C27  C26 #4     C25   37   37   37    0     119.766     -0.211      0.016      0.004     -0.411
 C25  C26 #4     H26   37   37    5    0     120.004     -0.567      0.021     -0.007      0.250
 H26  C26 #4     C25    5   37   37    0     120.004     -0.567      0.003     -0.001      0.279
 C27  C26 #4     H26   37   37    5    0     120.229     -0.342      0.016     -0.004      0.250
 H26  C26 #4     C27    5   37   37    0     120.229     -0.342      0.003     -0.001      0.279
 C26  C27 #5     C28   37   37   37    0     119.880     -0.097      0.016      0.002     -0.411
 C28  C27 #5     C26   37   37   37    0     119.880     -0.097      0.022      0.002     -0.411
 C26  C27 #5     H27   37   37    5    0     120.090     -0.481      0.016     -0.005      0.250
 H27  C27 #5     C26    5   37   37    0     120.090     -0.481      0.003     -0.001      0.279
 C28  C27 #5     H27   37   37    5    0     120.029     -0.542      0.022     -0.008      0.250
 H27  C27 #5     C28    5   37   37    0     120.029     -0.542      0.003     -0.001      0.279
 C23  C28 #6     C27   37   37   37    0     121.054      1.077      0.031     -0.034     -0.411
 C27  C28 #6     C23   37   37   37    0     121.054      1.077      0.022     -0.025     -0.411
 C23  C28 #6     H1    37   37    5    0     120.221     -0.350      0.031     -0.007      0.250
 H1   C28 #6     C23    5   37   37    0     120.221     -0.350      0.003     -0.001      0.279
 C27  C28 #6     H1    37   37    5    0     118.725     -1.846      0.022     -0.026      0.250
 H1   C28 #6     C27    5   37   37    0     118.725     -1.846      0.003     -0.004      0.279
 C30  C29 #7     C22   37   37   37    0     121.051      1.074      0.022     -0.025     -0.411
 C22  C29 #7     C30   37   37   37    0     121.051      1.074      0.031     -0.034     -0.411
 C30  C29 #7     H29   37   37    5    0     118.731     -1.840      0.022     -0.026      0.250
 H29  C29 #7     C30    5   37   37    0     118.731     -1.840      0.003     -0.004      0.279
 C22  C29 #7     H29   37   37    5    0     120.218     -0.353      0.031     -0.007      0.250
 H29  C29 #7     C22    5   37   37    0     120.218     -0.353      0.003     -0.001      0.279
 C29  C30 #8     C31   37   37   37    0     119.881     -0.096      0.022      0.002     -0.411
 C31  C30 #8     C29   37   37   37    0     119.881     -0.096      0.016      0.002     -0.411
 C29  C30 #8     H30   37   37    5    0     120.026     -0.545      0.022     -0.008      0.250
 H30  C30 #8     C29    5   37   37    0     120.026     -0.545      0.003     -0.001      0.279
 C31  C30 #8     H30   37   37    5    0     120.091     -0.480      0.016     -0.005      0.250
 H30  C30 #8     C31    5   37   37    0     120.091     -0.480      0.003     -0.001      0.279
 C30  C31 #9     C32   37   37   37    0     119.772     -0.205      0.016      0.003     -0.411
 C32  C31 #9     C30   37   37   37    0     119.772     -0.205      0.021      0.004     -0.411
 C30  C31 #9     H31   37   37    5    0     120.222     -0.349      0.016     -0.004      0.250
 H31  C31 #9     C30    5   37   37    0     120.222     -0.349      0.003     -0.001      0.279
 C32  C31 #9     H31   37   37    5    0     120.005     -0.566      0.021     -0.007      0.250
 H31  C31 #9     C32    5   37   37    0     120.005     -0.566      0.003     -0.001      0.279
 C31  C32 #10    C21   37   37   37    0     120.723      0.746      0.021     -0.016     -0.411
 C21  C32 #10    C31   37   37   37    0     120.723      0.746      0.030     -0.023     -0.411
 C31  C32 #10    H2    37   37    5    0     119.008     -1.563      0.021     -0.021      0.250
 H2   C32 #10    C31    5   37   37    0     119.008     -1.563      0.004     -0.004      0.279
 C21  C32 #10    H2    37   37    5    0     120.269     -0.302      0.030     -0.006      0.250
 H2   C32 #10    C21    5   37   37    0     120.269     -0.302      0.004     -0.001      0.279
 C23  N1 #11     C22   37   40   37    0     126.583      7.565      0.008      0.047      0.300
 C22  N1 #11     C23   37   40   37    0     126.583      7.565      0.008      0.047      0.300
 C23  N1 #11     H10   37   40   28    0     115.342      5.054      0.008      0.044      0.423
 H10  N1 #11     C23   28   40   37    0     115.342      5.054     -0.007     -0.016      0.186
 C22  N1 #11     H10   37   40   28    0     115.338      5.050      0.008      0.044      0.423
 H10  N1 #11     C22   28   40   37    0     115.338      5.050     -0.007     -0.016      0.186
 C24  S1 #12     C21   37   15   37    0     102.915      4.113      0.020      0.062      0.300
 C21  S1 #12     C24   37   15   37    0     102.915      4.113      0.020      0.063      0.300
 C32  C21 #13    S1    37   37   15    0     117.437     -3.600      0.030     -0.069      0.259
 S1   C21 #13    C32   15   37   37    0     117.437     -3.600      0.020     -0.119      0.650
 C32  C21 #13    C22   37   37   37    0     119.746     -0.231      0.030      0.007     -0.411
 C22  C21 #13    C32   37   37   37    0     119.746     -0.231      0.031      0.007     -0.411
 S1   C21 #13    C22   15   37   37    0     122.816      1.779      0.020      0.059      0.650
 C22  C21 #13    S1    37   37   15    0     122.816      1.779      0.031      0.036      0.259
 C29  C22 #14    N1    37   37   40    0     118.800     -2.833      0.031     -0.094      0.429
 N1   C22 #14    C29   40   37   37    0     118.800     -2.833      0.008     -0.053      0.901
 C29  C22 #14    C21   37   37   37    0     118.804     -1.173      0.031      0.037     -0.411
 C21  C22 #14    C29   37   37   37    0     118.804     -1.173      0.031      0.038     -0.411
 N1   C22 #14    C21   40   37   37    0     122.285      0.652      0.008      0.012      0.901
 C21  C22 #14    N1    37   37   40    0     122.285      0.652      0.031      0.022      0.429

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3194


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C24  C23  C28  N1 #11        37 37 37 40         3.277       0.011      0.046
 C24  C23  N1   C28 #6        37 37 40 37        -3.397       0.012      0.046
 C28  C23  N1   C24 #2        37 37 40 37         3.277       0.011      0.046
 C23  C24  C25  S1 #12        37 37 37 15         0.219       0.000      0.025
 C23  C24  S1   C25 #3        37 37 15 37        -0.226       0.000      0.025
 C25  C24  S1   C23 #1        37 37 15 37         0.214       0.000      0.025
 C24  C25  C26  H25 #15       37 37 37  5        -0.214       0.000      0.015
 C24  C25  H25  C26 #4        37 37  5 37         0.213       0.000      0.015
 C26  C25  H25  C24 #2        37 37  5 37        -0.210       0.000      0.015
 C25  C26  C27  H26 #16       37 37 37  5        -0.383       0.000      0.015
 C25  C26  H26  C27 #5        37 37  5 37         0.384       0.000      0.015
 C27  C26  H26  C25 #3        37 37  5 37        -0.385       0.000      0.015
 C26  C27  C28  H27 #17       37 37 37  5        -0.296       0.000      0.015
 C26  C27  H27  C28 #6        37 37  5 37         0.297       0.000      0.015
 C28  C27  H27  C26 #4        37 37  5 37        -0.296       0.000      0.015
 C23  C28  C27  H1 #22        37 37 37  5         0.119       0.000      0.015
 C23  C28  H1   C27 #5        37 37  5 37        -0.118       0.000      0.015
 C27  C28  H1   C23 #1        37 37  5 37         0.116       0.000      0.015
 C30  C29  C22  H29 #18       37 37 37  5         0.118       0.000      0.015
 C30  C29  H29  C22 #14       37 37  5 37        -0.115       0.000      0.015
 C22  C29  H29  C30 #8        37 37  5 37         0.117       0.000      0.015
 C29  C30  C31  H30 #19       37 37 37  5        -0.305       0.000      0.015
 C29  C30  H30  C31 #9        37 37  5 37         0.305       0.000      0.015
 C31  C30  H30  C29 #7        37 37  5 37        -0.306       0.000      0.015
 C30  C31  C32  H31 #20       37 37 37  5        -0.369       0.000      0.015
 C30  C31  H31  C32 #10       37 37  5 37         0.371       0.000      0.015
 C32  C31  H31  C30 #8        37 37  5 37        -0.370       0.000      0.015
 C31  C32  C21  H2 #23        37 37 37  5        -0.226       0.000      0.015
 C31  C32  H2   C21 #13       37 37  5 37         0.222       0.000      0.015
 C21  C32  H2   C31 #9        37 37  5 37        -0.225       0.000      0.015
 C23  N1   C22  H10 #21       37 40 37 28        17.778      -0.035     -0.005
 C23  N1   H10  C22 #14       37 40 28 37       -15.740      -0.027     -0.005
 C22  N1   H10  C23 #1        37 40 28 37        15.740      -0.027     -0.005
 C32  C21  S1   C22 #14       37 37 15 37        -0.217       0.000      0.025
 C32  C21  C22  S1 #12        37 37 37 15         0.222       0.000      0.025
 S1   C21  C22  C32 #10       15 37 37 37        -0.229       0.000      0.025
 C29  C22  N1   C21 #13       37 37 40 37        -3.276       0.011      0.046
 C29  C22  C21  N1 #11        37 37 37 40         3.276       0.011      0.046
 N1   C22  C21  C29 #7        40 37 37 37        -3.396       0.012      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0216


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C23  C24 #2     C25 #3     C26      37  37  37  37     0       0.716     0.001   0.000   7.000   0.000
 C23  C24 #2     C25 #3     H25      37  37  37   5     0    -179.532     0.000   0.000   7.000   0.000
 C23  C24 #2     S1 #12     C21      37  37  15  37     0       0.849     0.000   0.000   1.300   0.000
 C23  C28 #6     C27 #5     C26      37  37  37  37     0      -0.705     0.001   0.000   7.000   0.000
 C23  C28 #6     C27 #5     H27      37  37  37   5     0     179.637     0.000   0.000   7.000   0.000
 C23  N1 #11     C22 #14    C29      37  40  37  37     0    -177.291     0.009   0.000   4.000   0.000
 C23  N1 #11     C22 #14    C21      37  40  37  37     0       6.585     0.053   0.000   4.000   0.000
 C24  C23 #1     C28 #6     C27      37  37  37  37     0       1.712     0.006   0.000   7.000   0.000
 C24  C23 #1     C28 #6     H1       37  37  37   5     0    -178.151     0.007   0.000   7.000   0.000
 C24  C23 #1     N1 #11     C22      37  37  40  37     0      -6.584     0.053   0.000   4.000   0.000
 C24  C23 #1     N1 #11     H10      37  37  40  28     0    -166.839     0.528   0.715   2.628   3.355
 C24  C25 #3     C26 #4     C27      37  37  37  37     0       0.310     0.000   0.000   7.000   0.000
 C24  C25 #3     C26 #4     H26      37  37  37   5     0     179.868     0.000   0.000   7.000   0.000
 C24  S1 #12     C21 #13    C32      37  15  37  37     0     178.893     0.000   0.000   1.300   0.000
 C24  S1 #12     C21 #13    C22      37  15  37  37     0      -0.848     0.000   0.000   1.300   0.000
 C25  C24 #2     C23 #1     C28      37  37  37  37     0      -1.700     0.006   0.000   7.000   0.000
 C25  C24 #2     C23 #1     N1       37  37  37  40     0    -177.824     0.010   0.000   7.000   0.000
 C25  C24 #2     S1 #12     C21      37  37  15  37     0    -178.896     0.000   0.000   1.300   0.000
 C25  C26 #4     C27 #5     C28      37  37  37  37     0      -0.319     0.000   0.000   7.000   0.000
 C25  C26 #4     C27 #5     H27      37  37  37   5     0     179.339     0.001   0.000   7.000   0.000
 C26  C25 #3     C24 #2     S1       37  37  37  15     0    -179.531     0.000   0.000   7.000   0.000
 C26  C27 #5     C28 #6     H1       37  37  37   5     0     179.159     0.002   0.000   7.000   0.000
 C27  C26 #4     C25 #3     H25      37  37  37   5     0    -179.445     0.001   0.000   7.000   0.000
 C27  C28 #6     C23 #1     N1       37  37  37  40     0     177.972     0.009   0.000   7.000   0.000
 C28  C23 #1     C24 #2     S1       37  37  37  15     0     178.560     0.004   0.000   7.000   0.000
 C28  C23 #1     N1 #11     C22      37  37  40  37     0     177.292     0.009   0.000   4.000   0.000
 C28  C23 #1     N1 #11     H10      37  37  40  28     0      17.037     3.656   0.715   2.628   3.355
 C28  C27 #5     C26 #4     H26      37  37  37   5     0    -179.876     0.000   0.000   7.000   0.000
 C29  C30 #8     C31 #9     C32      37  37  37  37     0       0.311     0.000   0.000   7.000   0.000
 C29  C30 #8     C31 #9     H31      37  37  37   5     0     179.884     0.000   0.000   7.000   0.000
 C29  C22 #14    N1 #11     H10      37  37  40  28     0     -17.035     3.656   0.715   2.628   3.355
 C29  C22 #14    C21 #13    C32      37  37  37  37     0       1.702     0.006   0.000   7.000   0.000
 C29  C22 #14    C21 #13    S1       37  37  37  15     0    -178.562     0.004   0.000   7.000   0.000
 C30  C29 #7     C22 #14    N1       37  37  37  40     0    -177.971     0.009   0.000   7.000   0.000
 C30  C29 #7     C22 #14    C21      37  37  37  37     0      -1.710     0.006   0.000   7.000   0.000
 C30  C31 #9     C32 #10    C21      37  37  37  37     0      -0.299     0.000   0.000   7.000   0.000
 C30  C31 #9     C32 #10    H2       37  37  37   5     0     179.443     0.001   0.000   7.000   0.000
 C31  C30 #8     C29 #7     C22      37  37  37  37     0       0.707     0.001   0.000   7.000   0.000
 C31  C30 #8     C29 #7     H29      37  37  37   5     0    -179.159     0.002   0.000   7.000   0.000
 C31  C32 #10    C21 #13    S1       37  37  37  15     0     179.526     0.000   0.000   7.000   0.000
 C31  C32 #10    C21 #13    C22      37  37  37  37     0      -0.724     0.001   0.000   7.000   0.000
 C32  C31 #9     C30 #8     H30      37  37  37   5     0    -179.336     0.001   0.000   7.000   0.000
 C32  C21 #13    C22 #14    N1       37  37  37  40     0     177.826     0.010   0.000   7.000   0.000
 N1   C23 #1     C24 #2     S1       40  37  37  15     0       2.437     0.013   0.000   7.000   0.000
 N1   C23 #1     C28 #6     H1       40  37  37   5     0      -1.891     0.008   0.000   7.000   0.000
 N1   C22 #14    C29 #7     H29      40  37  37   5     0       1.893     0.008   0.000   7.000   0.000
 N1   C22 #14    C21 #13    S1       40  37  37  15     0      -2.438     0.013   0.000   7.000   0.000
 S1   C24 #2     C25 #3     H25      15  37  37   5     0       0.221     0.000   0.000   7.000   0.000
 S1   C21 #13    C32 #10    H2       15  37  37   5     0      -0.212     0.000   0.000   7.000   0.000
 C21  C32 #10    C31 #9     H31      37  37  37   5     0    -179.872     0.000   0.000   7.000   0.000
 C21  C22 #14    C29 #7     H29      37  37  37   5     0     178.153     0.007   0.000   7.000   0.000
 C21  C22 #14    N1 #11     H10      37  37  40  28     0     166.841     0.528   0.715   2.628   3.355
 C22  C29 #7     C30 #8     H30      37  37  37   5     0    -179.646     0.000   0.000   7.000   0.000
 C22  C21 #13    C32 #10    H2       37  37  37   5     0     179.538     0.000   0.000   7.000   0.000
 H25  C25 #3     C26 #4     H26       5  37  37   5     0       0.112     0.000   0.000   7.000   0.000
 H26  C26 #4     C27 #5     H27       5  37  37   5     0      -0.218     0.000   0.000   7.000   0.000
 H27  C27 #5     C28 #6     H1        5  37  37   5     0      -0.499     0.001   0.000   7.000   0.000
 H29  C29 #7     C30 #8     H30       5  37  37   5     0       0.489     0.001   0.000   7.000   0.000
 H30  C30 #8     C31 #9     H31       5  37  37   5     0       0.236     0.000   0.000   7.000   0.000
 H31  C31 #9     C32 #10    H2        5  37  37   5     0      -0.130     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.6344


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.089    31.224    57.652   -26.428     4.865     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C26 #4     C23 #1      2.813    3.710    5.486   -1.775   -1.305  4.193  0.068 
 C27 #5     C24 #2      2.802    3.857    5.677   -1.820   -1.329  4.193  0.068 
 C28 #6     C25 #3      2.778    4.190    6.111   -1.922    1.981  4.193  0.068 
 C29 #7     C23 #1      3.755   -0.010    0.268   -0.278   -0.982  4.193  0.068 
 C29 #7     C24 #2      4.396   -0.063    0.037   -0.099   -1.137  4.193  0.068 
 C29 #7     C28 #6      4.827   -0.043    0.011   -0.054    1.532  4.193  0.068 
 C32 #10    C23 #1      4.400   -0.062    0.036   -0.099   -1.119  4.193  0.068 
 C32 #10    C24 #2      4.114   -0.067    0.086   -0.154   -0.911  4.193  0.068 
 C32 #10    C29 #7      2.779    4.188    6.109   -1.921    1.981  4.193  0.068 
 N1 #11     C25 #3      3.732   -0.041    0.192   -0.233    5.926  4.055  0.068 
 N1 #11     C26 #4      4.218   -0.064    0.041   -0.105    7.002  4.055  0.068 
 N1 #11     C27 #5      3.708   -0.035    0.208   -0.243    5.965  4.055  0.068 
 N1 #11     C30 #8      3.708   -0.035    0.208   -0.243    5.965  4.055  0.068 
 N1 #11     C31 #9      4.218   -0.064    0.041   -0.105    7.002  4.055  0.068 
 N1 #11     C32 #10     3.732   -0.041    0.192   -0.233    5.926  4.055  0.068 
 S1 #12     C26 #4      4.048   -0.113    0.275   -0.388    1.851  4.286  0.134 
 S1 #12     C27 #5      4.586   -0.116    0.056   -0.172    2.181  4.286  0.134 
 S1 #12     C28 #6      4.094   -0.122    0.239   -0.361    1.830  4.286  0.134 
 S1 #12     C29 #7      4.094   -0.122    0.239   -0.361    1.830  4.286  0.134 
 S1 #12     C30 #8      4.586   -0.116    0.056   -0.172    2.181  4.286  0.134 
 S1 #12     C31 #9      4.048   -0.113    0.275   -0.388    1.851  4.286  0.134 
 S1 #12     N1 #11      3.140    1.877    3.491   -1.614    9.510  4.162  0.130 
 C21 #13    C23 #1      2.998    1.892    3.076   -1.184    0.829  4.193  0.068 
 C21 #13    C25 #3      4.114   -0.067    0.086   -0.153   -0.911  4.193  0.068 
 C21 #13    C28 #6      4.396   -0.063    0.037   -0.099   -1.137  4.193  0.068 
 C21 #13    C30 #8      2.802    3.858    5.678   -1.821   -1.329  4.193  0.068 
 C22 #14    C24 #2      2.998    1.892    3.077   -1.185    0.829  4.193  0.068 
 C22 #14    C25 #3      4.400   -0.062    0.036   -0.099   -1.119  4.193  0.068 
 C22 #14    C28 #6      3.755   -0.010    0.268   -0.278   -0.982  4.193  0.068 
 C22 #14    C31 #9      2.813    3.711    5.486   -1.775   -1.305  4.193  0.068 
 H25 #15    C23 #1      3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H25 #15    C27 #5      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H25 #15    C28 #6      3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H25 #15    S1 #12      2.848    1.059    1.771   -0.712   -2.617  3.929  0.044 
 H26 #16    C23 #1      3.900   -0.024    0.017   -0.041    1.261  3.793  0.025 
 H26 #16    C24 #2      3.415   -0.006    0.091   -0.097    1.094  3.793  0.025 
 H26 #16    C28 #6      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H26 #16    H25 #15     2.466    0.062    0.207   -0.145    2.227  2.970  0.022 
 H27 #17    C23 #1      3.420   -0.007    0.089   -0.096    1.076  3.793  0.025 
 H27 #17    C24 #2      3.889   -0.024    0.018   -0.042    1.283  3.793  0.025 
 H27 #17    C25 #3      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H27 #17    H26 #16     2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H29 #18    C23 #1      4.051   -0.021    0.010   -0.032    1.215  3.793  0.025 
 H29 #18    C31 #9      3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H29 #18    C32 #10     3.865   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H29 #18    N1 #11      2.646    0.527    0.935   -0.408   -8.315  3.563  0.030 
 H29 #18    C21 #13     3.409   -0.006    0.093   -0.099    1.096  3.793  0.025 
 H30 #19    C32 #10     3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H30 #19    C21 #13     3.889   -0.024    0.018   -0.042    1.283  3.793  0.025 
 H30 #19    C22 #14     3.420   -0.007    0.089   -0.096    1.076  3.793  0.025 
 H30 #19    H29 #18     2.463    0.064    0.210   -0.146    2.230  2.970  0.022 
 H31 #20    C29 #7      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H31 #20    C21 #13     3.415   -0.006    0.091   -0.097    1.094  3.793  0.025 
 H31 #20    C22 #14     3.900   -0.024    0.017   -0.041    1.261  3.793  0.025 
 H31 #20    H30 #19     2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H10 #21    C24 #2      3.327   -0.031    0.042   -0.073    2.995  3.403  0.031 
 H10 #21    C28 #6      2.555    0.481    0.882   -0.401   -5.736  3.403  0.031 
 H10 #21    C29 #7      2.555    0.481    0.882   -0.401   -5.736  3.403  0.031 
 H10 #21    C21 #13     3.327   -0.031    0.042   -0.073    2.995  3.403  0.031 
 H10 #21    H29 #18     2.355    0.041    0.169   -0.128    8.285  2.792  0.021 
 H1 #22     C24 #2      3.409   -0.006    0.093   -0.099    1.096  3.793  0.025 
 H1 #22     C25 #3      3.865   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H1 #22     C26 #4      3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H1 #22     N1 #11      2.646    0.527    0.935   -0.408   -8.315  3.563  0.030 
 H1 #22     C22 #14     4.051   -0.021    0.010   -0.032    1.215  3.793  0.025 
 H1 #22     H27 #17     2.463    0.064    0.210   -0.146    2.230  2.970  0.022 
 H1 #22     H10 #21     2.355    0.041    0.169   -0.128    8.285  2.792  0.021 
 H2 #23     C29 #7      3.866   -0.024    0.019   -0.043   -1.908  3.793  0.025 
 H2 #23     C30 #8      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H2 #23     S1 #12      2.848    1.059    1.771   -0.712   -2.617  3.929  0.044 
 H2 #23     C22 #14     3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H2 #23     H31 #20     2.466    0.062    0.206   -0.145    2.227  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  SODIUM 3-((5-METHYL-1,3,4-THIADIAZOL-2-YL)-THIOMETHYL)-8-OX 981051406          

 
 
 New Structure Name/Conformational Index: BODKOU

    2 Subject-molecule DOMAINS found

 DOMAIN  1 contains atoms   1 to  16
 DOMAIN  2 contains atoms  17 to  37

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
      PI PAIR ON SP2-N           6
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          19
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C10 #1      CR     S11 #2      S      C12 #3      C=N    S13 #4      S   
 C14 #5      CR     N15 #6      NR     N16 #7      N=C    C17 #8      CR  
 H8 #9       HC     H9 #10      HC     H10 #11     HC     H13 #12     HC  
 H14 #13     HC     H15 #14     HC     H1 #15      HC     H2 #16      HNR 
 N26 #17     N5B    C27 #18     C5A    S28 #19     STHI   C29 #20     C5A 
 N30 #21     NC=N   N18 #22     NC=O   C19 #23     C=ON   O20 #24     O=CN
 C21 #25     C=N    N22 #26     N=C    O23 #27     OR     H16 #28     HNCO
 H17 #29     HNCO   H18 #30     HC     H19 #31     HC     H20 #32     HC  
 H24 #33     HNCN   H25 #34     HNCN   C24 #35     CR     C25 #36     C5B 
 H3 #37      HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C10 #1        1    S11 #2       15    C12 #3        3    S13 #4       15
 C14 #5        1    N15 #6        8    N16 #7        9    C17 #8        1
 H8 #9         5    H9 #10        5    H10 #11       5    H13 #12       5
 H14 #13       5    H15 #14       5    H1 #15        5    H2 #16       23
 N26 #17      66    C27 #18      63    S28 #19      44    C29 #20      63
 N30 #21      40    N18 #22      10    C19 #23       3    O20 #24       7
 C21 #25       3    N22 #26       9    O23 #27       6    H16 #28      28
 H17 #29      28    H18 #30       5    H19 #31       5    H20 #32       5
 H24 #33      28    H25 #34      28    C24 #35       1    C25 #36      64
 H3 #37        5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C10 #1     0.000    S11 #2     0.000    C12 #3     0.000    S13 #4     0.000
 C14 #5     0.000    N15 #6     0.000    N16 #7     0.000    C17 #8     0.000
 H8 #9      0.000    H9 #10     0.000    H10 #11    0.000    H13 #12    0.000
 H14 #13    0.000    H15 #14    0.000    H1 #15     0.000    H2 #16     0.000
 N26 #17    0.000    C27 #18    0.000    S28 #19    0.000    C29 #20    0.000
 N30 #21    0.000    N18 #22    0.000    C19 #23    0.000    O20 #24    0.000
 C21 #25    0.000    N22 #26    0.000    O23 #27    0.000    H16 #28    0.000
 H17 #29    0.000    H18 #30    0.000    H19 #31    0.000    H20 #32    0.000
 H24 #33    0.000    H25 #34    0.000    C24 #35    0.000    C25 #36    0.000
 H3 #37     0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C10 #1     0.230    S11 #2    -0.371    C12 #3     0.732    S13 #4    -0.371
 C14 #5     0.500    N15 #6    -0.577    N16 #7    -0.503    C17 #8     0.000
 H8 #9      0.000    H9 #10     0.000    H10 #11    0.000    H13 #12    0.000
 H14 #13    0.000    H15 #14    0.000    H1 #15     0.000    H2 #16     0.360
 N26 #17   -0.565    C27 #18    0.462    S28 #19   -0.080    C29 #20   -0.110
 N30 #21   -0.884    N18 #22   -0.800    C19 #23    0.630    O20 #24   -0.570
 C21 #25    0.536    N22 #26   -0.513    O23 #27   -0.217    H16 #28    0.370
 H17 #29    0.370    H18 #30    0.000    H19 #31    0.000    H20 #32    0.000
 H24 #33    0.400    H25 #34    0.400    C24 #35    0.280    C25 #36    0.141
 H3 #37     0.150
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.36917
 
 Bond Stretching          1.93877
 Angle Bending           13.43465
 Out-of-Plane Bending    -2.23423
 Stretch-Bend             0.51517
 Bond Torsion
     Rotatable Bonds      2.26007
     Ring Bonds           5.73467
     Total Torsion        7.99474
 Nonbonded
     vdW Repulsion       36.25711
     vdW Attraction     -27.47075
     Net vdW              8.78636
 Electrostatic           -7.06628
 
     RMS gradient =  2.41E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C10 #1     S11 #2         1   15     0      1.803    1.805   -0.002     0.001     2.893
 C10 #1     H8 #9          1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #1     H9 #10         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #1     H10 #11        1    5     0      1.093    1.093    0.000     0.000     4.766
 S11 #2     C12 #3        15    3     0      1.732    1.748   -0.016     0.065     3.536
 C12 #3     S13 #4         3   15     0      1.742    1.748   -0.006     0.008     3.536
 C12 #3     N16 #7         3    9     0      1.301    1.290    0.011     0.089    10.077
 S13 #4     C14 #5        15    1     0      1.812    1.805    0.007     0.009     2.893
 C14 #5     N15 #6         1    8     0      1.464    1.451    0.013     0.059     5.084
 C14 #5     C17 #8         1    1     0      1.519    1.508    0.011     0.035     4.258
 C14 #5     H1 #15         1    5     0      1.095    1.093    0.002     0.001     4.766
 N15 #6     N16 #7         8    9     0      1.366    1.342    0.024     0.183     4.581
 N15 #6     H2 #16         8   23     0      1.022    1.019    0.003     0.004     6.490
 C17 #8     H13 #12        1    5     0      1.096    1.093    0.003     0.003     4.766
 C17 #8     H14 #13        1    5     0      1.096    1.093    0.003     0.003     4.766
 C17 #8     H15 #14        1    5     0      1.096    1.093    0.003     0.004     4.766
 N26 #17    C27 #18       66   63     0      1.307    1.313   -0.006     0.018     8.326
 N26 #17    C25 #36       66   64     0      1.398    1.369    0.029     0.259     4.456
 C27 #18    S28 #19       63   44     0      1.713    1.717   -0.004     0.004     3.589
 C27 #18    N30 #21       63   40     0      1.343    1.348   -0.005     0.013     6.733
 S28 #19    C29 #20       44   63     0      1.713    1.717   -0.004     0.004     3.589
 C29 #20    C25 #36       63   64     0      1.385    1.377    0.008     0.030     7.118
 C29 #20    H3 #37        63    5     0      1.081    1.080    0.001     0.001     5.531
 N30 #21    H24 #33       40   28     0      1.014    1.018   -0.004     0.007     6.576
 N30 #21    H25 #34       40   28     0      1.012    1.018   -0.006     0.016     6.576
 N18 #22    C19 #23       10    3     0      1.371    1.369    0.002     0.003     5.829
 N18 #22    H16 #28       10   28     0      1.014    1.015   -0.001     0.001     6.663
 N18 #22    H17 #29       10   28     0      1.023    1.015    0.008     0.029     6.663
 C19 #23    O20 #24        3    7     0      1.221    1.222   -0.001     0.001    12.950
 C19 #23    C21 #25        3    3     1      1.529    1.489    0.040     0.473     4.418
 C21 #25    N22 #26        3    9     0      1.306    1.290    0.016     0.174    10.077
 C21 #25    C25 #36        3   64     1      1.465    1.431    0.034     0.409     5.288
 N22 #26    O23 #27        9    6     0      1.403    1.395    0.008     0.020     4.491
 O23 #27    C24 #35        6    1     0      1.424    1.418    0.006     0.012     5.047
 H18 #30    C24 #35        5    1     0      1.094    1.093    0.001     0.001     4.766
 H19 #31    C24 #35        5    1     0      1.094    1.093    0.001     0.001     4.766
 H20 #32    C24 #35        5    1     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.9388


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S11  C10 #1     H8    15    1    5    0     110.844    109.609      1.235      0.019      0.576
 S11  C10 #1     H9    15    1    5    0     110.811    109.609      1.202      0.018      0.576
 S11  C10 #1     H10   15    1    5    0     109.138    109.609     -0.471      0.003      0.576
 H8   C10 #1     H9     5    1    5    0     109.461    108.836      0.625      0.004      0.516
 H8   C10 #1     H10    5    1    5    0     108.294    108.836     -0.542      0.003      0.516
 H9   C10 #1     H10    5    1    5    0     108.218    108.836     -0.618      0.004      0.516
 C10  S11 #2     C12    1   15    3    0      99.920     97.326      2.594      0.192      1.325
 S11  C12 #3     S13   15    3   15    0     118.176    115.620      2.556      0.156      1.109
 S11  C12 #3     N16   15    3    9    0     124.131    119.679      4.452      0.436      1.036
 S13  C12 #3     N16   15    3    9    0     117.634    119.679     -2.045      0.096      1.036
 C12  S13 #4     C14    3   15    1    0      88.513     97.326     -8.813      2.395      1.325
 S13  C14 #5     N15   15    1    8    0     105.415    112.356     -6.941      1.240      1.120
 S13  C14 #5     C17   15    1    1    0     111.353    107.397      3.956      0.248      0.743
 S13  C14 #5     H1    15    1    5    0     108.365    109.609     -1.244      0.020      0.576
 N15  C14 #5     C17    8    1    1    0     110.717    108.290      2.427      0.099      0.777
 N15  C14 #5     H1     8    1    5    0     109.979    110.297     -0.318      0.001      0.653
 C17  C14 #5     H1     1    1    5    0     110.851    110.549      0.302      0.001      0.636
 C14  N15 #6     N16    1    8    9    0     115.507    114.240      1.267      0.041      1.182
 C14  N15 #6     H2     1    8   23    0     111.377    109.062      2.315      0.088      0.763
 N16  N15 #6     H2     9    8   23    0     112.118    108.864      3.254      0.189      0.832
 C12  N16 #7     N15    3    9    8    0     111.013    108.822      2.191      0.144      1.386
 C14  C17 #8     H13    1    1    5    0     111.067    110.549      0.518      0.004      0.636
 C14  C17 #8     H14    1    1    5    0     110.574    110.549      0.025      0.000      0.636
 C14  C17 #8     H15    1    1    5    0     112.147    110.549      1.598      0.035      0.636
 H13  C17 #8     H14    5    1    5    0     107.359    108.836     -1.477      0.025      0.516
 H13  C17 #8     H15    5    1    5    0     108.031    108.836     -0.805      0.007      0.516
 H14  C17 #8     H15    5    1    5    0     107.463    108.836     -1.373      0.022      0.516
 C27  N26 #17    C25   63   66   64    0     110.866    103.779      7.087      1.262      1.206
 N26  C27 #18    S28   66   63   44    0     115.409    114.516      0.893      0.015      0.854
 N26  C27 #18    N30   66   63   40    0     123.032    130.926     -7.894      1.355      0.940
 S28  C27 #18    N30   44   63   40    0     121.549    125.881     -4.332      0.400      0.943
 C27  S28 #19    C29   63   44   63    0      89.711     88.495      1.216      0.063      1.962
 S28  C29 #20    C25   44   63   64    0     110.494    108.480      2.014      0.075      0.853
 S28  C29 #20    H3    44   63    5    0     120.497    126.141     -5.644      0.285      0.393
 C25  C29 #20    H3    64   63    5    0     129.007    131.721     -2.714      0.095      0.577
 C27  N30 #21    H24   63   40   28    0     114.664    116.188     -1.524      0.034      0.670
 C27  N30 #21    H25   63   40   28    0     117.377    116.188      1.189      0.021      0.670
 H24  N30 #21    H25   28   40   28    0     113.922    109.160      4.762      0.269      0.560
 C19  N18 #22    H16    3   10   28    0     116.274    120.277     -4.003      0.208      0.575
 C19  N18 #22    H17    3   10   28    0     114.841    120.277     -5.436      0.387      0.575
 H16  N18 #22    H17   28   10   28    0     115.011    115.630     -0.619      0.004      0.435
 N18  C19 #23    O20   10    3    7    0     123.638    127.152     -3.514      0.252      0.907
 N18  C19 #23    C21   10    3    3    1     115.115    110.421      4.694      0.527      1.129
 O20  C19 #23    C21    7    3    3    1     121.233    117.024      4.209      0.346      0.919
 C19  C21 #25    N22    3    3    9    1     122.139    115.704      6.435      0.910      1.050
 C19  C21 #25    C25    3    3   64    2     120.000    118.840      1.160      0.026      0.880
 N22  C21 #25    C25    9    3   64    1     117.849    117.060      0.789      0.014      1.053
 C21  N22 #26    O23    3    9    6    0     112.621    106.872      5.749      1.098      1.579
 N22  O23 #27    C24    9    6    1    0     108.156    106.496      1.660      0.097      1.628
 O23  C24 #35    H18    6    1    5    0     110.243    108.577      1.666      0.047      0.781
 O23  C24 #35    H19    6    1    5    0     110.244    108.577      1.667      0.047      0.781
 O23  C24 #35    H20    6    1    5    0     108.360    108.577     -0.217      0.001      0.781
 H18  C24 #35    H19    5    1    5    0     110.264    108.836      1.428      0.023      0.516
 H18  C24 #35    H20    5    1    5    0     108.852    108.836      0.016      0.000      0.516
 H19  C24 #35    H20    5    1    5    0     108.829    108.836     -0.007      0.000      0.516
 N26  C25 #36    C29   66   64   63    0     113.506    111.621      1.885      0.080      1.038
 N26  C25 #36    C21   66   64    3    1     121.459    121.821     -0.362      0.003      0.949
 C29  C25 #36    C21   63   64    3    1     125.033    124.890      0.143      0.000      0.828

     TOTAL ANGLE STRAIN ENERGY =    13.4346


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S11  C10 #1     H8    15    1    5    0     110.844      1.235     -0.002     -0.002      0.255
 H8   C10 #1     S11    5    1   15    0     110.844      1.235      0.000      0.000      0.018
 S11  C10 #1     H9    15    1    5    0     110.811      1.202     -0.002     -0.002      0.255
 H9   C10 #1     S11    5    1   15    0     110.811      1.202      0.000      0.000      0.018
 S11  C10 #1     H10   15    1    5    0     109.138     -0.471     -0.002      0.001      0.255
 H10  C10 #1     S11    5    1   15    0     109.138     -0.471      0.000      0.000      0.018
 H8   C10 #1     H9     5    1    5    0     109.461      0.625      0.000      0.000      0.115
 H9   C10 #1     H8     5    1    5    0     109.461      0.625      0.000      0.000      0.115
 H8   C10 #1     H10    5    1    5    0     108.294     -0.542      0.000      0.000      0.115
 H10  C10 #1     H8     5    1    5    0     108.294     -0.542      0.000      0.000      0.115
 H9   C10 #1     H10    5    1    5    0     108.218     -0.618      0.000      0.000      0.115
 H10  C10 #1     H9     5    1    5    0     108.218     -0.618      0.000      0.000      0.115
 C10  S11 #2     C12    1   15    3    0      99.920      2.594     -0.002     -0.004      0.300
 C12  S11 #2     C10    3   15    1    0      99.920      2.594     -0.016     -0.031      0.300
 S11  C12 #3     S13   15    3   15    0     118.176      2.556     -0.016     -0.050      0.500
 S13  C12 #3     S11   15    3   15    0     118.176      2.556     -0.006     -0.018      0.500
 S11  C12 #3     N16   15    3    9    0     124.131      4.452     -0.016     -0.088      0.500
 N16  C12 #3     S11    9    3   15    0     124.131      4.452      0.011      0.038      0.300
 S13  C12 #3     N16   15    3    9    0     117.634     -2.045     -0.006      0.015      0.500
 N16  C12 #3     S13    9    3   15    0     117.634     -2.045      0.011     -0.017      0.300
 C12  S13 #4     C14    3   15    1    0      88.513     -8.813     -0.006      0.038      0.300
 C14  S13 #4     C12    1   15    3    0      88.513     -8.813      0.007     -0.044      0.300
 S13  C14 #5     N15   15    1    8    0     105.415     -6.941      0.007     -0.058      0.500
 N15  C14 #5     S13    8    1   15    0     105.415     -6.941      0.013     -0.067      0.300
 S13  C14 #5     C17   15    1    1    0     111.353      3.956      0.007      0.014      0.217
 C17  C14 #5     S13    1    1   15    0     111.353      3.956      0.011      0.015      0.139
 S13  C14 #5     H1    15    1    5    0     108.365     -1.244      0.007     -0.005      0.255
 H1   C14 #5     S13    5    1   15    0     108.365     -1.244      0.002      0.000      0.018
 N15  C14 #5     C17    8    1    1    0     110.717      2.427      0.013      0.022      0.282
 C17  C14 #5     N15    1    1    8    0     110.717      2.427      0.011      0.009      0.136
 N15  C14 #5     H1     8    1    5    0     109.979     -0.318      0.013     -0.004      0.358
 H1   C14 #5     N15    5    1    8    0     109.979     -0.318      0.002      0.000      0.027
 C17  C14 #5     H1     1    1    5    0     110.851      0.302      0.011      0.002      0.227
 H1   C14 #5     C17    5    1    1    0     110.851      0.302      0.002      0.000      0.070
 C14  N15 #6     N16    1    8    9    0     115.507      1.267      0.013      0.012      0.300
 N16  N15 #6     C14    9    8    1    0     115.507      1.267      0.024      0.023      0.300
 C14  N15 #6     H2     1    8   23    0     111.377      2.315      0.013      0.023      0.309
 H2   N15 #6     C14   23    8    1    0     111.377      2.315      0.003      0.002      0.135
 N16  N15 #6     H2     9    8   23    0     112.118      3.254      0.024      0.059      0.300
 H2   N15 #6     N16   23    8    9    0     112.118      3.254      0.003      0.002      0.100
 C12  N16 #7     N15    3    9    8    0     111.013      2.191      0.011      0.018      0.300
 N15  N16 #7     C12    8    9    3    0     111.013      2.191      0.024      0.040      0.300
 C14  C17 #8     H13    1    1    5    0     111.067      0.518      0.011      0.003      0.227
 H13  C17 #8     C14    5    1    1    0     111.067      0.518      0.003      0.000      0.070
 C14  C17 #8     H14    1    1    5    0     110.574      0.025      0.011      0.000      0.227
 H14  C17 #8     C14    5    1    1    0     110.574      0.025      0.003      0.000      0.070
 C14  C17 #8     H15    1    1    5    0     112.147      1.598      0.011      0.010      0.227
 H15  C17 #8     C14    5    1    1    0     112.147      1.598      0.003      0.001      0.070
 H13  C17 #8     H14    5    1    5    0     107.359     -1.477      0.003     -0.001      0.115
 H14  C17 #8     H13    5    1    5    0     107.359     -1.477      0.003     -0.001      0.115
 H13  C17 #8     H15    5    1    5    0     108.031     -0.805      0.003     -0.001      0.115
 H15  C17 #8     H13    5    1    5    0     108.031     -0.805      0.003     -0.001      0.115
 H14  C17 #8     H15    5    1    5    0     107.463     -1.373      0.003     -0.001      0.115
 H15  C17 #8     H14    5    1    5    0     107.463     -1.373      0.003     -0.001      0.115
 C27  N26 #17    C25   63   66   64    0     110.866      7.087     -0.006     -0.021      0.213
 C25  N26 #17    C27   64   66   63    0     110.866      7.087      0.029     -0.090     -0.173
 N26  C27 #18    S28   66   63   44    0     115.409      0.893     -0.006     -0.005      0.365
 S28  C27 #18    N26   44   63   66    0     115.409      0.893     -0.004     -0.005      0.542
 N26  C27 #18    N30   66   63   40    0     123.032     -7.894     -0.006      0.033      0.300
 N30  C27 #18    N26   40   63   66    0     123.032     -7.894     -0.005      0.031      0.300
 S28  C27 #18    N30   44   63   40    0     121.549     -4.332     -0.004      0.020      0.500
 N30  C27 #18    S28   40   63   44    0     121.549     -4.332     -0.005      0.017      0.300
 C27  S28 #19    C29   63   44   63    0      89.711      1.216     -0.004     -0.007      0.591
 C29  S28 #19    C27   63   44   63    0      89.711      1.216     -0.004     -0.007      0.591
 S28  C29 #20    C25   44   63   64    0     110.494      2.014     -0.004     -0.011      0.581
 C25  C29 #20    S28   64   63   44    0     110.494      2.014      0.008      0.017      0.426
 S28  C29 #20    H3    44   63    5    0     120.497     -5.644     -0.004      0.024      0.446
 H3   C29 #20    S28    5   63   44    0     120.497     -5.644      0.001      0.000     -0.015
 C25  C29 #20    H3    64   63    5    0     129.007     -2.714      0.008     -0.019      0.370
 H3   C29 #20    C25    5   63   64    0     129.007     -2.714      0.001      0.000      0.055
 C27  N30 #21    H24   63   40   28    0     114.664     -1.524     -0.005      0.006      0.300
 H24  N30 #21    C27   28   40   63    0     114.664     -1.524     -0.004      0.001      0.100
 C27  N30 #21    H25   63   40   28    0     117.377      1.189     -0.005     -0.005      0.300
 H25  N30 #21    C27   28   40   63    0     117.377      1.189     -0.006     -0.002      0.100
 H24  N30 #21    H25   28   40   28    0     113.922      4.762     -0.004     -0.004      0.094
 H25  N30 #21    H24   28   40   28    0     113.922      4.762     -0.006     -0.007      0.094
 C19  N18 #22    H16    3   10   28    0     116.274     -4.003      0.002     -0.003      0.137
 H16  N18 #22    C19   28   10    3    0     116.274     -4.003     -0.001      0.001      0.066
 C19  N18 #22    H17    3   10   28    0     114.841     -5.436      0.002     -0.005      0.137
 H17  N18 #22    C19   28   10    3    0     114.841     -5.436      0.008     -0.007      0.066
 H16  N18 #22    H17   28   10   28    0     115.011     -0.619     -0.001      0.000      0.081
 H17  N18 #22    H16   28   10   28    0     115.011     -0.619      0.008     -0.001      0.081
 N18  C19 #23    O20   10    3    7    0     123.638     -3.514      0.002     -0.008      0.353
 O20  C19 #23    N18    7    3   10    0     123.638     -3.514     -0.001      0.007      0.771
 N18  C19 #23    C21   10    3    3    1     115.115      4.694      0.002      0.009      0.300
 C21  C19 #23    N18    3    3   10    1     115.115      4.694      0.040      0.142      0.300
 O20  C19 #23    C21    7    3    3    1     121.233      4.209     -0.001     -0.010      0.866
 C21  C19 #23    O20    3    3    7    1     121.233      4.209      0.040     -0.039     -0.093
 C19  C21 #25    N22    3    3    9    1     122.139      6.435      0.040      0.195      0.300
 N22  C21 #25    C19    9    3    3    1     122.139      6.435      0.016      0.076      0.300
 C19  C21 #25    C25    3    3   64    3     120.000      1.160      0.040      0.035      0.300
 C25  C21 #25    C19   64    3    3    3     120.000      1.160      0.034      0.030      0.300
 N22  C21 #25    C25    9    3   64    2     117.849      0.789      0.016      0.009      0.300
 C25  C21 #25    N22   64    3    9    2     117.849      0.789      0.034      0.020      0.300
 C21  N22 #26    O23    3    9    6    0     112.621      5.749      0.016      0.068      0.300
 O23  N22 #26    C21    6    9    3    0     112.621      5.749      0.008      0.035      0.300
 N22  O23 #27    C24    9    6    1    0     108.156      1.660      0.008      0.010      0.300
 C24  O23 #27    N22    1    6    9    0     108.156      1.660      0.006      0.007      0.300
 O23  C24 #35    H18    6    1    5    0     110.243      1.666      0.006      0.011      0.436
 H18  C24 #35    O23    5    1    6    0     110.243      1.666      0.001      0.000      0.013
 O23  C24 #35    H19    6    1    5    0     110.244      1.667      0.006      0.011      0.436
 H19  C24 #35    O23    5    1    6    0     110.244      1.667      0.001      0.000      0.013
 O23  C24 #35    H20    6    1    5    0     108.360     -0.217      0.006     -0.001      0.436
 H20  C24 #35    O23    5    1    6    0     108.360     -0.217      0.000      0.000      0.013
 H18  C24 #35    H19    5    1    5    0     110.264      1.428      0.001      0.001      0.115
 H19  C24 #35    H18    5    1    5    0     110.264      1.428      0.001      0.001      0.115
 H18  C24 #35    H20    5    1    5    0     108.852      0.016      0.001      0.000      0.115
 H20  C24 #35    H18    5    1    5    0     108.852      0.016      0.000      0.000      0.115
 H19  C24 #35    H20    5    1    5    0     108.829     -0.007      0.001      0.000      0.115
 H20  C24 #35    H19    5    1    5    0     108.829     -0.007      0.000      0.000      0.115
 N26  C25 #36    C29   66   64   63    0     113.506      1.885      0.029      0.011      0.078
 C29  C25 #36    N26   63   64   66    0     113.506      1.885      0.008      0.006      0.171
 N26  C25 #36    C21   66   64    3    1     121.459     -0.362      0.029     -0.008      0.300
 C21  C25 #36    N26    3   64   66    1     121.459     -0.362      0.034     -0.009      0.300
 C29  C25 #36    C21   63   64    3    1     125.033      0.143      0.008      0.001      0.300
 C21  C25 #36    C29    3   64   63    1     125.033      0.143      0.034      0.004      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5152


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S11  C12  S13  N16 #7        15  3 15  9        -2.358       0.016      0.130
 S11  C12  N16  S13 #4        15  3  9 15         2.512       0.018      0.130
 S13  C12  N16  S11 #2        15  3  9 15        -2.346       0.016      0.130
 C14  N15  N16  H2 #16         1  8  9 23        46.017       0.000      0.000
 C14  N15  H2   N16 #7         1  8 23  9       -44.218       0.000      0.000
 N16  N15  H2   C14 #5         9  8 23  1        44.507       0.000      0.000
 N26  C27  S28  N30 #21       66 63 44 40         0.959       0.001      0.050
 N26  C27  N30  S28 #19       66 63 40 44        -1.034       0.001      0.050
 S28  C27  N30  N26 #17       44 63 40 66         1.017       0.001      0.050
 S28  C29  C25  H3 #37        44 63 64  5        -0.492       0.000      0.014
 S28  C29  H3   C25 #36       44 63  5 64         0.535       0.000      0.014
 C25  C29  H3   S28 #19       64 63  5 44        -0.593       0.000      0.014
 C27  N30  H24  H25 #34       63 40 28 28       -36.657      -0.206     -0.007
 C27  N30  H25  H24 #33       63 40 28 28        37.661      -0.218     -0.007
 H24  N30  H25  C27 #18       28 40 28 63       -36.409      -0.203     -0.007
 C19  N18  H16  H17 #29        3 10 28 28       -37.027      -0.571     -0.019
 C19  N18  H17  H16 #28        3 10 28 28        36.515      -0.555     -0.019
 H16  N18  H17  C19 #23       28 10 28  3       -36.573      -0.557     -0.019
 N18  C19  O20  C21 #25       10  3  7  3         1.226       0.004      0.130
 N18  C19  C21  O20 #24       10  3  3  7        -1.127       0.004      0.130
 O20  C19  C21  N18 #22        7  3  3 10         1.194       0.004      0.130
 C19  C21  N22  C25 #36        3  3  9 64        -1.157       0.004      0.130
 C19  C21  C25  N22 #26        3  3 64  9         1.131       0.004      0.130
 N22  C21  C25  C19 #23        9  3 64  3        -1.108       0.003      0.130
 N26  C25  C29  C21 #25       66 64 63  3        -0.435       0.000      0.040
 N26  C25  C21  C29 #20       66 64  3 63         0.467       0.000      0.040
 C29  C25  C21  N26 #17       63 64  3 66        -0.487       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.2342


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C10  S11 #2     C12 #3     S13       1  15   3  15     0     157.607     0.207   0.000   1.423   0.000
 C10  S11 #2     C12 #3     N16       1  15   3   9     0     -25.243     0.259   0.000   1.423   0.000
 S11  C12 #3     S13 #4     C14      15   3  15   1     0     172.689     0.023   0.000   1.423   0.000
 S11  C12 #3     N16 #7     N15      15   3   9   8     0     179.442     0.002   0.000  16.000   0.000
 C12  S11 #2     C10 #1     H8        3  15   1   5     0     -57.419     0.002   0.000   0.000   0.400
 C12  S11 #2     C10 #1     H9        3  15   1   5     0      64.323     0.005   0.000   0.000   0.400
 C12  S11 #2     C10 #1     H10       3  15   1   5     0    -176.605     0.003   0.000   0.000   0.400
 C12  S13 #4     C14 #5     N15       3  15   1   8     5      10.273     0.312   0.000   0.000   0.336
 C12  S13 #4     C14 #5     C17       3  15   1   1     0     130.392     0.371   0.000   0.000   0.400
 C12  S13 #4     C14 #5     H1        3  15   1   5     0    -107.436     0.358   0.000   0.000   0.400
 C12  N16 #7     N15 #6     C14       3   9   8   1     5      12.455     0.167   0.000   3.600   0.000
 C12  N16 #7     N15 #6     H2        3   9   8  23     0     141.496     1.395   0.000   3.600   0.000
 S13  C12 #3     N16 #7     N15      15   3   9   8     0      -3.393     0.056   0.000  16.000   0.000
 S13  C14 #5     N15 #6     N16      15   1   8   9     5     -15.089     0.253   0.000   0.000   0.297
 S13  C14 #5     N15 #6     H2       15   1   8  23     0    -144.492     0.220   0.000  -0.300   0.500
 S13  C14 #5     C17 #8     H13      15   1   1   5     0      62.447     0.330   1.142  -0.644   0.367
 S13  C14 #5     C17 #8     H14      15   1   1   5     0    -178.468     0.000   1.142  -0.644   0.367
 S13  C14 #5     C17 #8     H15      15   1   1   5     0     -58.545     0.401   1.142  -0.644   0.367
 C14  S13 #4     C12 #3     N16       1  15   3   9     5      -4.648     0.009   0.000   1.423   0.000
 N15  C14 #5     C17 #8     H13       8   1   1   5     0     179.383     0.000  -0.744  -1.235   0.337
 N15  C14 #5     C17 #8     H14       8   1   1   5     0     -61.532    -1.503  -0.744  -1.235   0.337
 N15  C14 #5     C17 #8     H15       8   1   1   5     0      58.392    -1.462  -0.744  -1.235   0.337
 N16  N15 #6     C14 #5     C17       9   8   1   1     0    -135.627     0.274   0.000  -0.300   0.500
 N16  N15 #6     C14 #5     H1        9   8   1   5     0     101.526     0.104   0.000  -0.300   0.500
 C17  C14 #5     N15 #6     H2        1   1   8  23     0      94.971     0.301  -0.428   0.323   0.280
 H13  C17 #8     C14 #5     H1        5   1   1   5     0     -58.277    -0.785   0.284  -1.386   0.314
 H14  C17 #8     C14 #5     H1        5   1   1   5     0      60.808    -0.845   0.284  -1.386   0.314
 H15  C17 #8     C14 #5     H1        5   1   1   5     0    -179.268     0.000   0.284  -1.386   0.314
 H1   C14 #5     N15 #6     H2        5   1   8  23     0     -27.877    -0.041  -0.152  -0.440   0.357
 N26  C27 #18    S28 #19    C29      66  63  44  63     0       1.022     0.002   0.000   7.000   0.000
 N26  C27 #18    N30 #21    H24      66  63  40  28     0      16.808     0.301   0.000   3.600   0.000
 N26  C27 #18    N30 #21    H25      66  63  40  28     0     154.562     0.664   0.000   3.600   0.000
 N26  C25 #36    C29 #20    S28      66  64  63  44     0      -0.202     0.000   0.000   7.000   0.000
 N26  C25 #36    C29 #20    H3       66  64  63   5     0    -179.569     0.000   0.000   7.000   0.000
 N26  C25 #36    C21 #25    C19      66  64   3   3     1    -174.684     0.021   0.000   2.500   0.000
 N26  C25 #36    C21 #25    N22      66  64   3   9     1       4.037     0.012   0.000   2.500   0.000
 C27  N26 #17    C25 #36    C29      63  66  64  63     0       0.950     0.002   0.000   7.000   0.000
 C27  N26 #17    C25 #36    C21      63  66  64   3     0    -179.560     0.000   0.000   7.000   0.000
 C27  S28 #19    C29 #20    C25      63  44  63  64     0      -0.418     0.000   0.000   7.000   0.000
 C27  S28 #19    C29 #20    H3       63  44  63   5     0     179.011     0.002   0.000   7.000   0.000
 S28  C27 #18    N26 #17    C25      44  63  66  64     0      -1.300     0.004   0.000   7.000   0.000
 S28  C27 #18    N30 #21    H24      44  63  40  28     0    -161.979     0.345   0.000   3.600   0.000
 S28  C27 #18    N30 #21    H25      44  63  40  28     0     -24.226     0.606   0.000   3.600   0.000
 S28  C29 #20    C25 #36    C21      44  63  64   3     0    -179.672     0.000   0.000   7.000   0.000
 C29  S28 #19    C27 #18    N30      63  44  63  40     0     179.896     0.000   0.000   7.000   0.000
 C29  C25 #36    C21 #25    C19      63  64   3   3     1       4.746     0.017   0.000   2.500   0.000
 C29  C25 #36    C21 #25    N22      63  64   3   9     1    -176.533     0.009   0.000   2.500   0.000
 N30  C27 #18    N26 #17    C25      40  63  66  64     0     179.845     0.000   0.000   7.000   0.000
 N18  C19 #23    C21 #25    N22      10   3   3   9     1     -58.353     0.435   0.000   0.600   0.000
 N18  C19 #23    C21 #25    C25      10   3   3  64     1     120.312     0.447   0.000   0.600   0.000
 C19  C21 #25    N22 #26    O23       3   3   9   6     0      -2.454     0.029   0.000  16.000   0.000
 O20  C19 #23    N18 #22    H16       7   3  10  28     0    -157.219     0.659   1.435   4.975  -0.454
 O20  C19 #23    N18 #22    H17       7   3  10  28     0     -18.792     1.560   1.435   4.975  -0.454
 O20  C19 #23    C21 #25    N22       7   3   3   9     1     122.966     0.422   0.000   0.600   0.000
 O20  C19 #23    C21 #25    C25       7   3   3  64     1     -58.370     0.435   0.000   0.600   0.000
 C21  C19 #23    N18 #22    H16       3   3  10  28     2      24.136     1.003   0.000   6.000   0.000
 C21  C19 #23    N18 #22    H17       3   3  10  28     2     162.562     0.539   0.000   6.000   0.000
 C21  N22 #26    O23 #27    C24       3   9   6   1     0    -173.068     0.052   0.000   3.600   0.000
 C21  C25 #36    C29 #20    H3        3  64  63   5     0       0.962     0.002   0.000   7.000   0.000
 N22  O23 #27    C24 #35    H18       9   6   1   5     0     -61.089     0.000   0.000   0.000   0.200
 N22  O23 #27    C24 #35    H19       9   6   1   5     0      60.879     0.000   0.000   0.000   0.200
 N22  O23 #27    C24 #35    H20       9   6   1   5     0     179.881     0.000   0.000   0.000   0.200
 O23  N22 #26    C21 #25    C25       6   9   3  64     0     178.854     0.006   0.000  16.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.9947


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     3.980     8.786    36.257   -27.471    -7.066     2.260

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S13 #4     C10 #1      4.332   -0.122    0.081   -0.203   -4.850  4.180  0.128 
 C14 #5     S11 #2      4.173   -0.128    0.131   -0.259  -10.940  4.180  0.128 
 N15 #6     C10 #1      4.254   -0.061    0.030   -0.091  -10.239  3.984  0.070 
 N15 #6     S11 #2      3.870   -0.077    0.393   -0.470   13.602  4.215  0.134 
 N16 #7     C10 #1      2.923    0.973    1.823   -0.849   -9.692  3.867  0.069 
 C17 #8     C12 #3      3.689   -0.050    0.166   -0.216    0.000  3.961  0.068 
 C17 #8     N16 #7      3.570   -0.045    0.189   -0.233    0.000  3.867  0.069 
 H8 #9      C12 #3      2.877    0.194    0.443   -0.249    0.000  3.633  0.027 
 H8 #9      S13 #4      4.392   -0.032    0.010   -0.043    0.000  3.929  0.044 
 H8 #9      N16 #7      2.943    0.060    0.249   -0.189    0.000  3.489  0.031 
 H9 #10     C12 #3      2.940    0.133    0.350   -0.217    0.000  3.633  0.027 
 H9 #10     N16 #7      2.753    0.233    0.522   -0.290    0.000  3.489  0.031 
 H10 #11    C12 #3      3.681   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H13 #12    S13 #4      2.985    0.582    1.109   -0.527    0.000  3.929  0.044 
 H13 #12    N15 #6      3.410   -0.020    0.069   -0.089    0.000  3.667  0.028 
 H14 #13    S13 #4      3.733   -0.039    0.085   -0.124    0.000  3.929  0.044 
 H14 #13    N15 #6      2.730    0.475    0.850   -0.374    0.000  3.667  0.028 
 H15 #14    C12 #3      3.723   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H15 #14    S13 #4      2.968    0.631    1.180   -0.548    0.000  3.929  0.044 
 H15 #14    N15 #6      2.729    0.477    0.851   -0.375    0.000  3.667  0.028 
 H15 #14    N16 #7      3.645   -0.029    0.018   -0.047    0.000  3.489  0.031 
 H1 #15     C12 #3      3.107    0.035    0.187   -0.152    0.000  3.633  0.027 
 H1 #15     N16 #7      2.995    0.035    0.203   -0.168    0.000  3.489  0.031 
 H1 #15     H13 #12     2.509    0.040    0.170   -0.129    0.000  2.970  0.022 
 H1 #15     H14 #13     2.517    0.037    0.163   -0.127    0.000  2.970  0.022 
 H1 #15     H15 #14     3.090   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H2 #16     C12 #3      3.015   -0.017    0.101   -0.118   21.414  3.299  0.033 
 H2 #16     C17 #8      2.965   -0.012    0.115   -0.127    0.000  3.276  0.033 
 H2 #16     H14 #13     2.891   -0.020    0.013   -0.034    0.000  2.792  0.021 
 H2 #16     H1 #15      2.263    0.100    0.265   -0.166    0.000  2.792  0.021 
 N30 #21    C29 #20     3.736   -0.042    0.190   -0.232    6.396  4.055  0.068 
 N18 #22    C10 #1      4.122   -0.064    0.036   -0.100  -14.645  3.914  0.070 
 N18 #22    S11 #2      4.695   -0.091    0.027   -0.118   20.771  4.162  0.130 
 N18 #22    C12 #3      3.709   -0.058    0.148   -0.206  -51.725  3.938  0.070 
 N18 #22    S13 #4      4.530   -0.106    0.043   -0.149   21.518  4.162  0.130 
 N18 #22    C14 #5      4.064   -0.066    0.043   -0.109  -32.288  3.914  0.070 
 N18 #22    N15 #6      3.056    0.760    1.533   -0.773   49.357  3.962  0.072 
 N18 #22    N16 #7      3.025    0.555    1.233   -0.678   43.460  3.841  0.072 
 N18 #22    C17 #8      4.153   -0.062    0.032   -0.095    0.000  3.914  0.070 
 N18 #22    H8 #9       3.278   -0.018    0.085   -0.102    0.000  3.563  0.030 
 N18 #22    H15 #14     3.509   -0.030    0.036   -0.066    0.000  3.563  0.030 
 N18 #22    C29 #20     4.049   -0.068    0.069   -0.137    7.129  4.055  0.068 
 C19 #23    C10 #1      4.296   -0.056    0.024   -0.080   11.072  3.961  0.068 
 C19 #23    S11 #2      4.702   -0.093    0.029   -0.123  -16.332  4.198  0.129 
 C19 #23    C12 #3      3.937   -0.068    0.079   -0.146   38.406  3.984  0.068 
 C19 #23    S13 #4      4.507   -0.111    0.052   -0.163  -17.033  4.198  0.129 
 C19 #23    C14 #5      4.453   -0.048    0.015   -0.063   23.230  3.961  0.068 
 C19 #23    N15 #6      3.807   -0.062    0.133   -0.195  -31.298  4.006  0.070 
 C19 #23    N16 #7      3.691   -0.060    0.135   -0.195  -28.130  3.892  0.069 
 C19 #23    C17 #8      4.350   -0.053    0.020   -0.073    0.000  3.961  0.068 
 C19 #23    H8 #9       3.327   -0.015    0.083   -0.097    0.000  3.633  0.027 
 C19 #23    H15 #14     3.466   -0.025    0.050   -0.075    0.000  3.633  0.027 
 C19 #23    N26 #17     3.883   -0.066    0.055   -0.120  -22.552  3.823  0.067 
 C19 #23    S28 #19     4.724   -0.091    0.028   -0.119   -3.506  4.198  0.129 
 C19 #23    C29 #20     3.032    1.230    2.166   -0.936   -5.600  4.095  0.067 
 O20 #24    C10 #1      3.744   -0.067    0.067   -0.134  -11.475  3.747  0.067 
 O20 #24    S11 #2      3.890   -0.106    0.182   -0.288   17.825  4.040  0.113 
 O20 #24    C12 #3      3.390   -0.013    0.252   -0.265  -40.282  3.776  0.066 
 O20 #24    S13 #4      3.892   -0.107    0.181   -0.287   17.813  4.040  0.113 
 O20 #24    C14 #5      4.325   -0.042    0.010   -0.052  -21.631  3.747  0.067 
 O20 #24    N15 #6      3.908   -0.065    0.048   -0.113   27.593  3.805  0.067 
 O20 #24    N16 #7      3.553   -0.070    0.103   -0.173   26.425  3.655  0.072 
 O20 #24    H8 #9       2.852    0.024    0.203   -0.180    0.000  3.280  0.036 
 O20 #24    H15 #14     3.554   -0.030    0.013   -0.043    0.000  3.280  0.036 
 O20 #24    S28 #19     4.824   -0.059    0.011   -0.070    3.107  4.040  0.113 
 O20 #24    C29 #20     3.144    0.340    0.847   -0.506    6.519  3.916  0.061 
 C21 #25    C27 #18     3.608    0.016    0.321   -0.305   16.864  4.095  0.067 
 C21 #25    S28 #19     3.981   -0.113    0.253   -0.366   -2.649  4.198  0.129 
 N22 #26    N26 #17     2.806    0.991    1.861   -0.870   25.288  3.709  0.071 
 N22 #26    C27 #18     4.095   -0.065    0.051   -0.117  -18.990  4.015  0.066 
 N22 #26    S28 #19     4.894   -0.069    0.013   -0.082    2.756  4.127  0.126 
 N22 #26    C29 #20     3.670   -0.034    0.205   -0.239    3.778  4.015  0.066 
 N22 #26    N18 #22     3.033    0.533    1.199   -0.666   33.158  3.841  0.072 
 N22 #26    O20 #24     3.425   -0.056    0.163   -0.219   20.958  3.655  0.072 
 O23 #27    N15 #6      4.417   -0.043    0.011   -0.054    9.308  3.827  0.069 
 O23 #27    C17 #8      3.878   -0.066    0.047   -0.113    0.000  3.771  0.068 
 O23 #27    H15 #14     2.984   -0.007    0.136   -0.143    0.000  3.325  0.035 
 O23 #27    N18 #22     2.790    1.195    2.147   -0.952   20.297  3.742  0.071 
 O23 #27    C19 #23     2.659    2.374    3.717   -1.343  -12.567  3.799  0.067 
 O23 #27    O20 #24     3.580   -0.075    0.063   -0.138   11.316  3.526  0.076 
 H16 #28    C21 #25     2.558    0.320    0.661   -0.341   18.939  3.299  0.033 
 H16 #28    O23 #27     2.300   -0.014    0.046   -0.060  -11.345  2.469  0.019 
 H17 #29    C10 #1      3.559   -0.027    0.011   -0.038    7.830  3.276  0.033 
 H17 #29    C12 #3      2.825    0.040    0.220   -0.180   31.282  3.299  0.033 
 H17 #29    C14 #5      3.282   -0.033    0.032   -0.065   18.438  3.276  0.033 
 H17 #29    N15 #6      2.144    0.086    0.222   -0.136  -32.316  2.657  0.017 
 H17 #29    N16 #7      2.014    0.139    0.307   -0.168  -29.943  2.561  0.018 
 H17 #29    H8 #9       2.924   -0.020    0.012   -0.031    0.000  2.792  0.021 
 H17 #29    H2 #16      2.715   -0.020    0.013   -0.034   15.999  2.614  0.022 
 H17 #29    O20 #24     2.499   -0.019    0.014   -0.033  -20.604  2.443  0.019 
 H17 #29    C21 #25     3.352   -0.032    0.027   -0.059   14.520  3.299  0.033 
 H18 #30    C21 #25     3.802   -0.025    0.015   -0.041    0.000  3.633  0.027 
 H18 #30    N22 #26     2.554    0.659    1.127   -0.469    0.000  3.489  0.031 
 H19 #31    C21 #25     3.732   -0.027    0.019   -0.046    0.000  3.633  0.027 
 H19 #31    N22 #26     2.553    0.664    1.134   -0.471    0.000  3.489  0.031 
 H20 #32    C17 #8      3.828   -0.025    0.013   -0.037    0.000  3.599  0.028 
 H20 #32    N22 #26     3.238   -0.022    0.080   -0.101    0.000  3.489  0.031 
 H24 #33    N26 #17     2.502   -0.018    0.017   -0.036  -22.066  2.494  0.018 
 H25 #34    S28 #19     2.804   -0.030    0.028   -0.058   -2.793  2.793  0.030 
 C24 #35    C17 #8      4.377   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C24 #35    H15 #14     3.631   -0.028    0.025   -0.053    0.000  3.599  0.028 
 C24 #35    N18 #22     4.144   -0.063    0.033   -0.096  -17.735  3.914  0.070 
 C24 #35    C19 #23     4.076   -0.065    0.047   -0.112   14.196  3.961  0.068 
 C24 #35    C21 #25     3.470    0.028    0.349   -0.321   10.620  3.961  0.068 
 C24 #35    H16 #28     3.500   -0.029    0.014   -0.043    9.690  3.276  0.033 
 C25 #36    N30 #21     3.515    0.051    0.395   -0.344   -8.720  4.055  0.068 
 C25 #36    N18 #22     3.582    0.012    0.316   -0.305   -7.747  4.055  0.068 
 C25 #36    O20 #24     3.113    0.403    0.943   -0.540   -6.338  3.916  0.061 
 C25 #36    O23 #27     3.621   -0.038    0.179   -0.216   -2.079  3.936  0.063 
 C25 #36    C24 #35     4.659   -0.044    0.012   -0.055    2.788  4.075  0.067 
 H3 #37     N26 #17     3.374   -0.034    0.033   -0.066   -6.168  3.368  0.034 
 H3 #37     C27 #18     3.475   -0.013    0.074   -0.087    4.898  3.793  0.025 
 H3 #37     N18 #22     3.835   -0.025    0.011   -0.037  -10.258  3.563  0.030 
 H3 #37     C19 #23     2.860    0.213    0.472   -0.259   10.783  3.633  0.027 
 H3 #37     O20 #24     2.662    0.166    0.447   -0.281  -10.469  3.280  0.036 
 H3 #37     C21 #25     2.928    0.143    0.366   -0.223    6.723  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  4-BROMO-2-(2-PYRIDYLIMINOMETHYL)PHENOL                      981051406          

 
 
 New Structure Name/Conformational Index: BSALAP01

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     O1 #2       OC=C   N1 #3       N=C    N2 #4       NPYD
 C1 #5       CB     C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      C=N    C8 #12      CB  
 C9 #13      CB     C10 #14     CB     C11 #15     CB     C12 #16     CB  
 H1 #17      HOCC   H2 #18      HC     H3 #19      HC     H4 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    O1 #2         6    N1 #3         9    N2 #4        38
 C1 #5        37    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11        3    C8 #12       37
 C9 #13       37    C10 #14      37    C11 #15      37    C12 #16      37
 H1 #17       29    H2 #18        5    H3 #19        5    H4 #20        5
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    O1 #2      0.000    N1 #3      0.000    N2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C10 #14    0.000    C11 #15    0.000    C12 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.111    O1 #2     -0.532    N1 #3     -0.629    N2 #4     -0.620
 C1 #5     -0.150    C2 #6      0.111    C3 #7     -0.150    C4 #8     -0.150
 C5 #9      0.083    C6 #10     0.086    C7 #11     0.304    C8 #12     0.489
 C9 #13    -0.150    C10 #14   -0.150    C11 #15   -0.150    C12 #16    0.160
 H1 #17     0.450    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 H5 #21     0.060    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 H9 #25     0.150
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      6.84069
 
 Bond Stretching          2.08356
 Angle Bending            3.69628
 Out-of-Plane Bending     0.00928
 Stretch-Bend             0.67161
 Bond Torsion
     Rotatable Bonds      0.74195
     Ring Bonds           0.02002
     Total Torsion        0.76197
 Nonbonded
     vdW Repulsion       66.65932
     vdW Attraction     -29.50836
     Net vdW             37.15096
 Electrostatic          -37.53298
 
     RMS gradient =  3.39E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 BR1 #1     C2 #6         13   37     0      1.891    1.891    0.000     0.000     3.031
 O1 #2      C5 #9          6   37     0      1.368    1.376   -0.008     0.028     5.614
 O1 #2      H1 #17         6   29     0      0.984    0.973    0.011     0.063     7.839
 N1 #3      C7 #11         9    3     0      1.296    1.290    0.006     0.029    10.077
 N1 #3      C8 #12         9   37     1      1.403    1.393    0.010     0.039     5.529
 N2 #4      C8 #12        38   37     0      1.350    1.333    0.017     0.119     5.737
 N2 #4      C12 #16       38   37     0      1.351    1.333    0.018     0.136     5.737
 C1 #5      C2 #6         37   37     0      1.395    1.374    0.021     0.177     5.573
 C1 #5      C6 #10        37   37     0      1.399    1.374    0.025     0.231     5.573
 C1 #5      H2 #18        37    5     0      1.087    1.084    0.003     0.003     5.306
 C2 #6      C3 #7         37   37     0      1.395    1.374    0.021     0.175     5.573
 C3 #7      C4 #8         37   37     0      1.396    1.374    0.022     0.178     5.573
 C3 #7      H3 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #8      C5 #9         37   37     0      1.393    1.374    0.019     0.135     5.573
 C4 #8      H4 #20        37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #9      C6 #10        37   37     0      1.401    1.374    0.027     0.273     5.573
 C6 #10     C7 #11        37    3     1      1.479    1.457    0.022     0.144     4.488
 C7 #11     H5 #21         3    5     0      1.106    1.101    0.005     0.009     4.650
 C8 #12     C9 #13        37   37     0      1.388    1.374    0.014     0.078     5.573
 C9 #13     C10 #14       37   37     0      1.392    1.374    0.018     0.127     5.573
 C9 #13     H6 #22        37    5     0      1.084    1.084    0.000     0.000     5.306
 C10 #14    C11 #15       37   37     0      1.389    1.374    0.015     0.085     5.573
 C10 #14    H7 #23        37    5     0      1.086    1.084    0.002     0.002     5.306
 C11 #15    C12 #16       37   37     0      1.385    1.374    0.011     0.048     5.573
 C11 #15    H8 #24        37    5     0      1.084    1.084    0.000     0.000     5.306
 C12 #16    H9 #25        37    5     0      1.086    1.084    0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.0836


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C5   O1 #2      H1    37    6   29    0     106.879    105.409      1.470      0.034      0.726
 C7   N1 #3      C8     3    9   37    1     117.515    111.663      5.852      0.853      1.185
 C8   N2 #4      C12   37   38   37    0     117.029    115.406      1.623      0.062      1.085
 C2   C1 #5      C6    37   37   37    0     119.384    119.977     -0.593      0.005      0.669
 C2   C1 #5      H2    37   37    5    0     120.062    120.571     -0.509      0.003      0.563
 C6   C1 #5      H2    37   37    5    0     120.553    120.571     -0.018      0.000      0.563
 BR1  C2 #6      C1    13   37   37    0     119.601    118.117      1.484      0.044      0.917
 BR1  C2 #6      C3    13   37   37    0     119.607    118.117      1.490      0.044      0.917
 C1   C2 #6      C3    37   37   37    0     120.792    119.977      0.815      0.010      0.669
 C2   C3 #7      C4    37   37   37    0     119.739    119.977     -0.238      0.001      0.669
 C2   C3 #7      H3    37   37    5    0     120.816    120.571      0.245      0.001      0.563
 C4   C3 #7      H3    37   37    5    0     119.444    120.571     -1.127      0.016      0.563
 C3   C4 #8      C5    37   37   37    0     119.821    119.977     -0.156      0.000      0.669
 C3   C4 #8      H4    37   37    5    0     120.291    120.571     -0.280      0.001      0.563
 C5   C4 #8      H4    37   37    5    0     119.888    120.571     -0.683      0.006      0.563
 O1   C5 #9      C4     6   37   37    0     116.629    116.495      0.134      0.000      0.968
 O1   C5 #9      C6     6   37   37    0     122.946    116.495      6.451      0.843      0.968
 C4   C5 #9      C6    37   37   37    0     120.425    119.977      0.448      0.003      0.669
 C1   C6 #10     C5    37   37   37    0     119.839    119.977     -0.138      0.000      0.669
 C1   C6 #10     C7    37   37    3    1     117.996    114.475      3.521      0.212      0.798
 C5   C6 #10     C7    37   37    3    1     122.165    114.475      7.690      0.979      0.798
 N1   C7 #11     C6     9    3   37    1     121.150    119.569      1.581      0.054      0.997
 N1   C7 #11     H5     9    3    5    0     122.588    119.491      3.097      0.128      0.623
 C6   C7 #11     H5    37    3    5    1     116.260    116.400     -0.140      0.000      0.564
 N1   C8 #12     N2     9   37   38    1     118.139    117.591      0.548      0.007      1.137
 N1   C8 #12     C9     9   37   37    1     118.962    121.003     -2.041      0.090      0.974
 N2   C8 #12     C9    38   37   37    0     122.863    126.139     -3.276      0.143      0.596
 C8   C9 #13     C10   37   37   37    0     118.940    119.977     -1.037      0.016      0.669
 C8   C9 #13     H6    37   37    5    0     120.185    120.571     -0.386      0.002      0.563
 C10  C9 #13     H6    37   37    5    0     120.875    120.571      0.304      0.001      0.563
 C9   C10 #14    C11   37   37   37    0     119.117    119.977     -0.860      0.011      0.669
 C9   C10 #14    H7    37   37    5    0     120.304    120.571     -0.267      0.001      0.563
 C11  C10 #14    H7    37   37    5    0     120.579    120.571      0.008      0.000      0.563
 C10  C11 #15    C12   37   37   37    0     118.073    119.977     -1.904      0.054      0.669
 C10  C11 #15    H8    37   37    5    0     121.165    120.571      0.594      0.004      0.563
 C12  C11 #15    H8    37   37    5    0     120.761    120.571      0.190      0.000      0.563
 N2   C12 #16    C11   38   37   37    0     123.975    126.139     -2.164      0.062      0.596
 N2   C12 #16    H9    38   37    5    0     115.138    115.588     -0.450      0.003      0.693
 C11  C12 #16    H9    37   37    5    0     120.887    120.571      0.316      0.001      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.6963


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C5   O1 #2      H1    37    6   29    0     106.879      1.470     -0.008     -0.007      0.241
 H1   O1 #2      C5    29    6   37    0     106.879      1.470      0.011      0.005      0.130
 C7   N1 #3      C8     3    9   37    2     117.515      5.852      0.006      0.028      0.300
 C8   N1 #3      C7    37    9    3    2     117.515      5.852      0.010      0.044      0.300
 C8   N2 #4      C12   37   38   37    0     117.029      1.623      0.017     -0.024     -0.342
 C12  N2 #4      C8    37   38   37    0     117.029      1.623      0.018     -0.026     -0.342
 C2   C1 #5      C6    37   37   37    0     119.384     -0.593      0.021      0.013     -0.411
 C6   C1 #5      C2    37   37   37    0     119.384     -0.593      0.025      0.015     -0.411
 C2   C1 #5      H2    37   37    5    0     120.062     -0.509      0.021     -0.007      0.250
 H2   C1 #5      C2     5   37   37    0     120.062     -0.509      0.003     -0.001      0.279
 C6   C1 #5      H2    37   37    5    0     120.553     -0.018      0.025      0.000      0.250
 H2   C1 #5      C6     5   37   37    0     120.553     -0.018      0.003      0.000      0.279
 BR1  C2 #6      C1    13   37   37    0     119.601      1.484      0.000      0.000      0.500
 C1   C2 #6      BR1   37   37   13    0     119.601      1.484      0.021      0.024      0.300
 BR1  C2 #6      C3    13   37   37    0     119.607      1.490      0.000      0.000      0.500
 C3   C2 #6      BR1   37   37   13    0     119.607      1.490      0.021      0.024      0.300
 C1   C2 #6      C3    37   37   37    0     120.792      0.815      0.021     -0.018     -0.411
 C3   C2 #6      C1    37   37   37    0     120.792      0.815      0.021     -0.018     -0.411
 C2   C3 #7      C4    37   37   37    0     119.739     -0.238      0.021      0.005     -0.411
 C4   C3 #7      C2    37   37   37    0     119.739     -0.238      0.022      0.005     -0.411
 C2   C3 #7      H3    37   37    5    0     120.816      0.245      0.021      0.003      0.250
 H3   C3 #7      C2     5   37   37    0     120.816      0.245      0.003      0.001      0.279
 C4   C3 #7      H3    37   37    5    0     119.444     -1.127      0.022     -0.015      0.250
 H3   C3 #7      C4     5   37   37    0     119.444     -1.127      0.003     -0.002      0.279
 C3   C4 #8      C5    37   37   37    0     119.821     -0.156      0.022      0.003     -0.411
 C5   C4 #8      C3    37   37   37    0     119.821     -0.156      0.019      0.003     -0.411
 C3   C4 #8      H4    37   37    5    0     120.291     -0.280      0.022     -0.004      0.250
 H4   C4 #8      C3     5   37   37    0     120.291     -0.280      0.003     -0.001      0.279
 C5   C4 #8      H4    37   37    5    0     119.888     -0.683      0.019     -0.008      0.250
 H4   C4 #8      C5     5   37   37    0     119.888     -0.683      0.003     -0.001      0.279
 O1   C5 #9      C4     6   37   37    0     116.629      0.134     -0.008     -0.002      0.830
 C4   C5 #9      O1    37   37    6    0     116.629      0.134      0.019      0.002      0.339
 O1   C5 #9      C6     6   37   37    0     122.946      6.451     -0.008     -0.110      0.830
 C6   C5 #9      O1    37   37    6    0     122.946      6.451      0.027      0.147      0.339
 C4   C5 #9      C6    37   37   37    0     120.425      0.448      0.019     -0.009     -0.411
 C6   C5 #9      C4    37   37   37    0     120.425      0.448      0.027     -0.012     -0.411
 C1   C6 #10     C5    37   37   37    0     119.839     -0.138      0.025      0.004     -0.411
 C5   C6 #10     C1    37   37   37    0     119.839     -0.138      0.027      0.004     -0.411
 C1   C6 #10     C7    37   37    3    1     117.996      3.521      0.025      0.047      0.217
 C7   C6 #10     C1     3   37   37    1     117.996      3.521      0.022      0.034      0.179
 C5   C6 #10     C7    37   37    3    1     122.165      7.690      0.027      0.112      0.217
 C7   C6 #10     C5     3   37   37    1     122.165      7.690      0.022      0.074      0.179
 N1   C7 #11     C6     9    3   37    2     121.150      1.581      0.006      0.008      0.300
 C6   C7 #11     N1    37    3    9    2     121.150      1.581      0.022      0.026      0.300
 N1   C7 #11     H5     9    3    5    0     122.588      3.097      0.006      0.033      0.669
 H5   C7 #11     N1     5    3    9    0     122.588      3.097      0.005      0.001      0.037
 C6   C7 #11     H5    37    3    5    2     116.260     -0.140      0.022     -0.002      0.300
 H5   C7 #11     C6     5    3   37    2     116.260     -0.140      0.005      0.000      0.100
 N1   C8 #12     N2     9   37   38    1     118.139      0.548      0.010      0.004      0.300
 N2   C8 #12     N1    38   37    9    1     118.139      0.548      0.017      0.007      0.300
 N1   C8 #12     C9     9   37   37    1     118.962     -2.041      0.010     -0.015      0.300
 C9   C8 #12     N1    37   37    9    1     118.962     -2.041      0.014     -0.022      0.300
 N2   C8 #12     C9    38   37   37    0     122.863     -3.276      0.017      0.066     -0.466
 C9   C8 #12     N2    37   37   38    0     122.863     -3.276      0.014      0.049     -0.424
 C8   C9 #13     C10   37   37   37    0     118.940     -1.037      0.014      0.015     -0.411
 C10  C9 #13     C8    37   37   37    0     118.940     -1.037      0.018      0.019     -0.411
 C8   C9 #13     H6    37   37    5    0     120.185     -0.386      0.014     -0.003      0.250
 H6   C9 #13     C8     5   37   37    0     120.185     -0.386      0.000      0.000      0.279
 C10  C9 #13     H6    37   37    5    0     120.875      0.304      0.018      0.003      0.250
 H6   C9 #13     C10    5   37   37    0     120.875      0.304      0.000      0.000      0.279
 C9   C10 #14    C11   37   37   37    0     119.117     -0.860      0.018      0.016     -0.411
 C11  C10 #14    C9    37   37   37    0     119.117     -0.860      0.015      0.013     -0.411
 C9   C10 #14    H7    37   37    5    0     120.304     -0.267      0.018     -0.003      0.250
 H7   C10 #14    C9     5   37   37    0     120.304     -0.267      0.002      0.000      0.279
 C11  C10 #14    H7    37   37    5    0     120.579      0.008      0.015      0.000      0.250
 H7   C10 #14    C11    5   37   37    0     120.579      0.008      0.002      0.000      0.279
 C10  C11 #15    C12   37   37   37    0     118.073     -1.904      0.015      0.029     -0.411
 C12  C11 #15    C10   37   37   37    0     118.073     -1.904      0.011      0.022     -0.411
 C10  C11 #15    H8    37   37    5    0     121.165      0.594      0.015      0.006      0.250
 H8   C11 #15    C10    5   37   37    0     121.165      0.594      0.000      0.000      0.279
 C12  C11 #15    H8    37   37    5    0     120.761      0.190      0.011      0.001      0.250
 H8   C11 #15    C12    5   37   37    0     120.761      0.190      0.000      0.000      0.279
 N2   C12 #16    C11   38   37   37    0     123.975     -2.164      0.018      0.047     -0.466
 C11  C12 #16    N2    37   37   38    0     123.975     -2.164      0.011      0.025     -0.424
 N2   C12 #16    H9    38   37    5    0     115.138     -0.450      0.018     -0.008      0.389
 H9   C12 #16    N2     5   37   38    0     115.138     -0.450      0.002     -0.001      0.267
 C11  C12 #16    H9    37   37    5    0     120.887      0.316      0.011      0.002      0.250
 H9   C12 #16    C11    5   37   37    0     120.887      0.316      0.002      0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6716


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   C6   H2 #18        37 37 37  5         0.000       0.000      0.015
 C2   C1   H2   C6 #10        37 37  5 37         0.000       0.000      0.015
 C6   C1   H2   C2 #6         37 37  5 37         0.000       0.000      0.015
 BR1  C2   C1   C3 #7         13 37 37 37         0.000       0.000      0.035
 BR1  C2   C3   C1 #5         13 37 37 37         0.000       0.000      0.035
 C1   C2   C3   BR1 #1        37 37 37 13         0.000       0.000      0.035
 C2   C3   C4   H3 #19        37 37 37  5        -0.059       0.000      0.015
 C2   C3   H3   C4 #8         37 37  5 37         0.059       0.000      0.015
 C4   C3   H3   C2 #6         37 37  5 37        -0.059       0.000      0.015
 C3   C4   C5   H4 #20        37 37 37  5        -0.081       0.000      0.015
 C3   C4   H4   C5 #9         37 37  5 37         0.081       0.000      0.015
 C5   C4   H4   C3 #7         37 37  5 37        -0.081       0.000      0.015
 O1   C5   C4   C6 #10         6 37 37 37        -0.078       0.000      0.048
 O1   C5   C6   C4 #8          6 37 37 37         0.083       0.000      0.048
 C4   C5   C6   O1 #2         37 37 37  6        -0.080       0.000      0.048
 C1   C6   C5   C7 #11        37 37 37  3         0.000       0.000      0.027
 C1   C6   C7   C5 #9         37 37  3 37         0.000       0.000      0.027
 C5   C6   C7   C1 #5         37 37  3 37         0.000       0.000      0.027
 N1   C7   C6   H5 #21         9  3 37  5         0.439       0.000      0.081
 N1   C7   H5   C6 #10         9  3  5 37        -0.446       0.000      0.081
 C6   C7   H5   N1 #3         37  3  5  9         0.419       0.000      0.081
 N1   C8   N2   C9 #13         9 37 38 37        -1.841       0.003      0.035
 N1   C8   C9   N2 #4          9 37 37 38         1.856       0.003      0.035
 N2   C8   C9   N1 #3         38 37 37  9        -1.933       0.003      0.035
 C8   C9   C10  H6 #22        37 37 37  5        -0.068       0.000      0.015
 C8   C9   H6   C10 #14       37 37  5 37         0.069       0.000      0.015
 C10  C9   H6   C8 #12        37 37  5 37        -0.069       0.000      0.015
 C9   C10  C11  H7 #23        37 37 37  5        -0.231       0.000      0.015
 C9   C10  H7   C11 #15       37 37  5 37         0.234       0.000      0.015
 C11  C10  H7   C9 #13        37 37  5 37        -0.235       0.000      0.015
 C10  C11  C12  H8 #24        37 37 37  5        -0.215       0.000      0.015
 C10  C11  H8   C12 #16       37 37  5 37         0.221       0.000      0.015
 C12  C11  H8   C10 #14       37 37  5 37        -0.220       0.000      0.015
 N2   C12  C11  H9 #25        38 37 37  5         0.098       0.000      0.046
 N2   C12  H9   C11 #15       38 37  5 37        -0.090       0.000      0.046
 C11  C12  H9   N2 #4         37 37  5 38         0.095       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0093


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 BR1  C2 #6      C1 #5      C6       13  37  37  37     0    -179.957     0.000   0.000   7.000   0.000
 BR1  C2 #6      C1 #5      H2       13  37  37   5     0       0.052     0.000   0.000   7.000   0.000
 BR1  C2 #6      C3 #7      C4       13  37  37  37     0    -179.973     0.000   0.000   7.000   0.000
 BR1  C2 #6      C3 #7      H3       13  37  37   5     0      -0.042     0.000   0.000   7.000   0.000
 O1   C5 #9      C4 #8      C3        6  37  37  37     0     179.824     0.000   0.000   7.000   0.000
 O1   C5 #9      C4 #8      H4        6  37  37   5     0      -0.083     0.000   0.000   7.000   0.000
 O1   C5 #9      C6 #10     C1        6  37  37  37     0    -179.748     0.000   0.000   7.000   0.000
 O1   C5 #9      C6 #10     C7        6  37  37   3     0       0.284     0.000   0.000   7.000   0.000
 N1   C7 #11     C6 #10     C1        9   3  37  37     1    -178.814     0.001   0.000   2.500   0.000
 N1   C7 #11     C6 #10     C5        9   3  37  37     1       1.154     0.001   0.000   2.500   0.000
 N1   C8 #12     N2 #4      C12       9  37  38  37     0     178.381     0.006   0.000   7.000   0.000
 N1   C8 #12     C9 #13     C10       9  37  37  37     0    -178.513     0.005   0.000   7.000   0.000
 N1   C8 #12     C9 #13     H6        9  37  37   5     0       1.409     0.004   0.000   7.000   0.000
 N2   C8 #12     N1 #3      C7       38  37   9   3     1      27.717     0.389   0.000   1.800   0.000
 N2   C8 #12     C9 #13     C10      38  37  37  37     0      -0.722     0.001   0.000   7.000   0.000
 N2   C8 #12     C9 #13     H6       38  37  37   5     0     179.199     0.001   0.000   7.000   0.000
 N2   C12 #16    C11 #15    C10      38  37  37  37     0      -0.197     0.000   0.000   7.000   0.000
 N2   C12 #16    C11 #15    H8       38  37  37   5     0    -179.947     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      C4       37  37  37  37     0       0.048     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H3       37  37  37   5     0     179.980     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0       0.157     0.000   0.000   7.000   0.000
 C1   C6 #10     C7 #11     H5       37  37   3   5     1       0.696     0.000   0.000   2.500   0.000
 C2   C1 #5      C6 #10     C5       37  37  37  37     0      -0.124     0.000   0.000   7.000   0.000
 C2   C1 #5      C6 #10     C7       37  37  37   3     0     179.846     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0      -0.016     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H4       37  37  37   5     0     179.890     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0       0.022     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      H2       37  37  37   5     0    -179.969     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0      -0.086     0.000   0.000   7.000   0.000
 C4   C5 #9      O1 #2      H1       37  37   6  29     0    -178.715     0.001   0.000   2.801   0.000
 C4   C5 #9      C6 #10     C7       37  37  37   3     0    -179.812     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H3       37  37  37   5     0    -179.949     0.000   0.000   7.000   0.000
 C5   C6 #10     C1 #5      H2       37  37  37   5     0     179.867     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H5       37  37   3   5     1    -179.335     0.000   0.000   2.500   0.000
 C6   C5 #9      O1 #2      H1       37  37   6  29     0       1.192     0.001   0.000   2.801   0.000
 C6   C5 #9      C4 #8      H4       37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C6   C7 #11     N1 #3      C8       37   3   9  37     0    -179.241     0.003   0.000  16.000   0.000
 C7   N1 #3      C8 #12     C9        3   9  37  37     1    -154.387     0.336   0.000   1.800   0.000
 C7   C6 #10     C1 #5      H2        3  37  37   5     0      -0.163     0.000   0.000   7.000   0.000
 C8   N1 #3      C7 #11     H5       37   9   3   5     0       1.279     0.008   0.000  16.000   0.000
 C8   N2 #4      C12 #16    C11      37  38  37  37     0      -0.105     0.000   0.000   7.000   0.000
 C8   N2 #4      C12 #16    H9       37  38  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    C11      37  37  37  37     0       0.385     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H7       37  37  37   5     0    -179.883     0.000   0.000   7.000   0.000
 C9   C8 #12     N2 #4      C12      37  37  38  37     0       0.573     0.001   0.000   7.000   0.000
 C9   C10 #14    C11 #15    C12      37  37  37  37     0       0.047     0.000   0.000   7.000   0.000
 C9   C10 #14    C11 #15    H8       37  37  37   5     0     179.796     0.000   0.000   7.000   0.000
 C10  C11 #15    C12 #16    H9       37  37  37   5     0     179.688     0.000   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H6       37  37  37   5     0    -179.535     0.000   0.000   7.000   0.000
 C12  C11 #15    C10 #14    H7       37  37  37   5     0    -179.684     0.000   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H4        5  37  37   5     0      -0.042     0.000   0.000   7.000   0.000
 H6   C9 #13     C10 #14    H7        5  37  37   5     0       0.196     0.000   0.000   7.000   0.000
 H7   C10 #14    C11 #15    H8        5  37  37   5     0       0.065     0.000   0.000   7.000   0.000
 H8   C11 #15    C12 #16    H9        5  37  37   5     0      -0.062     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.7620


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.360    37.151    66.659   -29.508   -37.533     0.742

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #2       2.667    1.743    2.911   -1.168   40.931  3.682  0.073 
 C1 #5      O1 #2       3.694   -0.050    0.140   -0.190    5.314  3.936  0.063 
 C1 #5      N1 #3       3.656   -0.030    0.214   -0.244    6.340  4.015  0.066 
 C2 #6      O1 #2       4.147   -0.057    0.032   -0.089   -4.677  3.936  0.063 
 C3 #7      O1 #2       3.635   -0.040    0.170   -0.211    5.399  3.936  0.063 
 C4 #8      BR1 #1      4.158   -0.158    0.223   -0.382    0.985  4.265  0.162 
 C4 #8      N1 #3       4.287   -0.058    0.028   -0.086    7.224  4.015  0.066 
 C4 #8      C1 #5       2.802    3.862    5.684   -1.822    1.965  4.193  0.068 
 C5 #9      BR1 #1      4.671   -0.128    0.050   -0.178   -0.644  4.265  0.162 
 C5 #9      N1 #3       2.896    1.677    2.774   -1.097   -4.387  4.015  0.066 
 C5 #9      C2 #6       2.780    4.164    6.078   -1.914    0.806  4.193  0.068 
 C6 #10     BR1 #1      4.158   -0.158    0.223   -0.382   -0.566  4.265  0.162 
 C6 #10     N2 #4       4.153   -0.062    0.040   -0.101   -4.222  3.995  0.065 
 C6 #10     C3 #7       2.796    3.943    5.789   -1.847   -1.131  4.193  0.068 
 C7 #11     O1 #2       2.934    0.699    1.416   -0.717  -13.504  3.799  0.067 
 C7 #11     N2 #4       2.698    2.522    3.925   -1.403  -17.072  3.869  0.068 
 C7 #11     C2 #6       3.751   -0.036    0.201   -0.237    2.209  4.095  0.067 
 C7 #11     C3 #7       4.274   -0.063    0.039   -0.101   -3.500  4.095  0.067 
 C7 #11     C4 #8       3.793   -0.045    0.175   -0.221   -2.953  4.095  0.067 
 C8 #12     O1 #2       3.976   -0.062    0.055   -0.117  -21.477  3.936  0.063 
 C8 #12     C1 #5       4.772   -0.045    0.013   -0.058   -5.051  4.193  0.068 
 C8 #12     C5 #9       4.298   -0.066    0.049   -0.115    3.081  4.193  0.068 
 C8 #12     C6 #10      3.693    0.017    0.327   -0.310    2.805  4.193  0.068 
 C9 #13     O1 #2       4.515   -0.040    0.010   -0.051    5.810  3.936  0.063 
 C9 #13     C6 #10      4.794   -0.044    0.012   -0.056   -0.886  4.193  0.068 
 C9 #13     C7 #11      3.531    0.064    0.415   -0.351   -3.170  4.095  0.067 
 C10 #14    N1 #3       3.673   -0.035    0.202   -0.237    6.311  4.015  0.066 
 C10 #14    N2 #4       2.796    2.320    3.630   -1.311    8.139  3.995  0.065 
 C10 #14    C7 #11      4.677   -0.044    0.012   -0.056   -3.201  4.095  0.067 
 C11 #15    N1 #3       4.142   -0.064    0.044   -0.108    7.474  4.015  0.066 
 C11 #15    C8 #12      2.740    4.786    6.888   -2.101   -6.549  4.193  0.068 
 C12 #16    N1 #3       3.585   -0.006    0.272   -0.278   -6.895  4.015  0.066 
 C12 #16    C7 #11      4.032   -0.067    0.081   -0.148    3.954  4.095  0.067 
 C12 #16    C9 #13      2.718    5.151    7.360   -2.209   -2.159  4.193  0.068 
 H1 #17     N1 #3       1.791    0.633    0.988   -0.356  -51.069  2.561  0.018 
 H1 #17     C4 #8       3.157   -0.022    0.080   -0.102   -5.242  3.403  0.031 
 H1 #17     C6 #10      2.427    0.903    1.459   -0.557    3.901  3.403  0.031 
 H1 #17     C7 #11      2.387    0.796    1.327   -0.531   18.628  3.299  0.033 
 H1 #17     C8 #12      3.025    0.001    0.136   -0.135   23.766  3.403  0.031 
 H1 #17     C9 #13      3.547   -0.029    0.018   -0.048   -6.232  3.403  0.031 
 H2 #18     BR1 #1      2.959    0.732    1.388   -0.656   -1.378  3.900  0.055 
 H2 #18     C3 #7       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #18     C4 #8       3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H2 #18     C5 #9       3.411   -0.006    0.092   -0.098    0.890  3.793  0.025 
 H2 #18     C7 #11      2.671    0.552    0.954   -0.402    4.171  3.633  0.027 
 H3 #19     BR1 #1      2.973    0.686    1.323   -0.637   -1.372  3.900  0.055 
 H3 #19     C1 #5       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H3 #19     C5 #9       3.394   -0.003    0.098   -0.101    0.895  3.793  0.025 
 H3 #19     C6 #10      3.883   -0.024    0.018   -0.042    1.092  3.793  0.025 
 H4 #20     O1 #2       2.563    0.377    0.759   -0.382   -7.614  3.325  0.035 
 H4 #20     C1 #5       3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H4 #20     C2 #6       3.401   -0.005    0.095   -0.100    1.201  3.793  0.025 
 H4 #20     C6 #10      3.408   -0.005    0.093   -0.099    0.931  3.793  0.025 
 H4 #20     H3 #19      2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H5 #21     N2 #4       2.408    1.163    1.814   -0.651   -5.025  3.450  0.032 
 H5 #21     C1 #5       2.636    0.940    1.455   -0.515   -0.835  3.793  0.025 
 H5 #21     C2 #6       4.029   -0.022    0.011   -0.033    0.542  3.793  0.025 
 H5 #21     C5 #9       3.479   -0.014    0.072   -0.086    0.349  3.793  0.025 
 H5 #21     C8 #12      2.559    1.272    1.892   -0.621    2.800  3.793  0.025 
 H5 #21     C9 #13      3.876   -0.024    0.019   -0.043   -0.761  3.793  0.025 
 H5 #21     C12 #16     3.656   -0.023    0.039   -0.062    0.860  3.793  0.025 
 H5 #21     H2 #18      2.367    0.137    0.325   -0.188    1.237  2.970  0.022 
 H6 #22     N1 #3       2.629    0.456    0.846   -0.390   -8.772  3.489  0.031 
 H6 #22     N2 #4       3.376   -0.032    0.042   -0.074   -6.761  3.450  0.032 
 H6 #22     C7 #11      3.852   -0.025    0.013   -0.037    3.878  3.633  0.027 
 H6 #22     C11 #15     3.388   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H6 #22     C12 #16     3.802   -0.025    0.024   -0.048    2.069  3.793  0.025 
 H7 #23     C8 #12      3.384   -0.002    0.101   -0.103    5.319  3.793  0.025 
 H7 #23     C12 #16     3.373    0.000    0.106   -0.106    1.746  3.793  0.025 
 H7 #23     H6 #22      2.496    0.046    0.179   -0.133    2.201  2.970  0.022 
 H8 #24     N2 #4       3.387   -0.032    0.040   -0.072   -6.738  3.450  0.032 
 H8 #24     C8 #12      3.823   -0.024    0.022   -0.047    6.288  3.793  0.025 
 H8 #24     C9 #13      3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H8 #24     H7 #23      2.502    0.043    0.175   -0.131    2.195  2.970  0.022 
 H9 #25     C8 #12      3.266    0.025    0.155   -0.130    5.509  3.793  0.025 
 H9 #25     C9 #13      3.803   -0.025    0.024   -0.048   -1.939  3.793  0.025 
 H9 #25     C10 #14     3.376    0.000    0.105   -0.105   -1.636  3.793  0.025 
 H9 #25     H8 #24      2.497    0.046    0.179   -0.133    2.200  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  DIMETHYL-DI-T-BUTYL-DIPHOSPHANE-DISULFIDE (FOR STEREOISOMER 981051406          

 
 
 New Structure Name/Conformational Index: BUPSLB10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PTET   S1 #2       S-P    C1 #3       CR     C2 #4       CR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC     H5 #12      HC  
 H6 #13      HC     H7 #14      HC     H8 #15      HC     H9 #16      HC  
 H10 #17     HC     H11 #18     HC     H12 #19     HC     P1A #20     PTET
 S1A #21     S-P    C1A #22     CR     C5A #23     CR     C2A #24     CR  
 C3A #25     CR     C4A #26     CR     H10A #27    HC     H11A #28    HC  
 H12A #29    HC     H1A #30     HC     H2A #31     HC     H3A #32     HC  
 H4A #33     HC     H5A #34     HC     H6A #35     HC     H7A #36     HC  
 H8A #37     HC     H9A #38     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    S1 #2        72    C1 #3         1    C2 #4         1
 C3 #5         1    C4 #6         1    C5 #7         1    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5    H5 #12        5
 H6 #13        5    H7 #14        5    H8 #15        5    H9 #16        5
 H10 #17       5    H11 #18       5    H12 #19       5    P1A #20      25
 S1A #21      72    C1A #22       1    C5A #23       1    C2A #24       1
 C3A #25       1    C4A #26       1    H10A #27      5    H11A #28      5
 H12A #29      5    H1A #30       5    H2A #31       5    H3A #32       5
 H4A #33       5    H5A #34       5    H6A #35       5    H7A #36       5
 H8A #37       5    H9A #38       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    S1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    P1A #20    0.000
 S1A #21    0.000    C1A #22    0.000    C5A #23    0.000    C2A #24    0.000
 C3A #25    0.000    C4A #26    0.000    H10A #27   0.000    H11A #28   0.000
 H12A #29   0.000    H1A #30    0.000    H2A #31    0.000    H3A #32    0.000
 H4A #33    0.000    H5A #34    0.000    H6A #35    0.000    H7A #36    0.000
 H8A #37    0.000    H9A #38    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.677    S1 #2     -0.677    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 H6 #13     0.000    H7 #14     0.000    H8 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    P1A #20    0.677
 S1A #21   -0.677    C1A #22    0.000    C5A #23    0.000    C2A #24    0.000
 C3A #25    0.000    C4A #26    0.000    H10A #27   0.000    H11A #28   0.000
 H12A #29   0.000    H1A #30    0.000    H2A #31    0.000    H3A #32    0.000
 H4A #33    0.000    H5A #34    0.000    H6A #35    0.000    H7A #36    0.000
 H8A #37    0.000    H9A #38    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     56.93024
 
 Bond Stretching          4.17572
 Angle Bending            8.31109
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.15406
 Bond Torsion
     Rotatable Bonds      1.84630
     Ring Bonds           0.00000
     Total Torsion        1.84630
 Nonbonded
     vdW Repulsion       64.25334
     vdW Attraction     -44.53028
     Net vdW             19.72306
 Electrostatic           21.72001
 
     RMS gradient =  2.57E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      S1 #2         25   72     0      1.965    1.950    0.015     0.056     3.744
 P1 #1      C1 #3         25    1     0      1.886    1.810    0.076     1.056     2.980
 P1 #1      C5 #7         25    1     0      1.808    1.810   -0.002     0.001     2.980
 P1 #1      P1A #20       25   25     0      2.267    2.253    0.014     0.021     1.514
 C1 #3      C2 #4          1    1     0      1.536    1.508    0.028     0.222     4.258
 C1 #3      C3 #5          1    1     0      1.548    1.508    0.040     0.446     4.258
 C1 #3      C4 #6          1    1     0      1.539    1.508    0.031     0.275     4.258
 C2 #4      H1 #8          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H2 #9          1    5     0      1.092    1.093   -0.001     0.000     4.766
 C2 #4      H3 #10         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #5      H4 #11         1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #5      H5 #12         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H6 #13         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #6      H7 #14         1    5     0      1.097    1.093    0.004     0.004     4.766
 C4 #6      H8 #15         1    5     0      1.088    1.093   -0.005     0.007     4.766
 C4 #6      H9 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #7      H10 #17        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #7      H11 #18        1    5     0      1.091    1.093   -0.002     0.002     4.766
 C5 #7      H12 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 P1A #20    S1A #21       25   72     0      1.965    1.950    0.015     0.056     3.744
 P1A #20    C1A #22       25    1     0      1.886    1.810    0.076     1.056     2.980
 P1A #20    C5A #23       25    1     0      1.808    1.810   -0.002     0.001     2.980
 C1A #22    C2A #24        1    1     0      1.536    1.508    0.028     0.222     4.258
 C1A #22    C3A #25        1    1     0      1.548    1.508    0.040     0.446     4.258
 C1A #22    C4A #26        1    1     0      1.539    1.508    0.031     0.275     4.258
 C5A #23    H10A #27       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5A #23    H11A #28       1    5     0      1.091    1.093   -0.002     0.002     4.766
 C5A #23    H12A #29       1    5     0      1.093    1.093    0.000     0.000     4.766
 C2A #24    H1A #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2A #24    H2A #31        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C2A #24    H3A #32        1    5     0      1.096    1.093    0.003     0.003     4.766
 C3A #25    H4A #33        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3A #25    H5A #34        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3A #25    H6A #35        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4A #26    H7A #36        1    5     0      1.097    1.093    0.004     0.004     4.766
 C4A #26    H8A #37        1    5     0      1.088    1.093   -0.005     0.007     4.766
 C4A #26    H9A #38        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.1757


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      C1    72   25    1    0     112.981    111.306      1.675      0.059      0.976
 S1   P1 #1      C5    72   25    1    0     112.022    111.306      0.716      0.011      0.976
 S1   P1 #1      P1A   72   25   25    0     111.630    106.612      5.018      0.474      0.890
 C1   P1 #1      C5     1   25    1    0     102.314     99.158      3.156      0.229      1.072
 C1   P1 #1      P1A    1   25   25    0     111.486    100.707     10.779      2.007      0.852
 C5   P1 #1      P1A    1   25   25    0     105.827    100.707      5.120      0.472      0.852
 P1   C1 #3      C2    25    1    1    0     110.606    112.356     -1.750      0.055      0.803
 P1   C1 #3      C3    25    1    1    0     110.207    112.356     -2.149      0.082      0.803
 P1   C1 #3      C4    25    1    1    0     113.467    112.356      1.111      0.022      0.803
 C2   C1 #3      C3     1    1    1    0     107.775    109.608     -1.833      0.063      0.851
 C2   C1 #3      C4     1    1    1    0     108.132    109.608     -1.476      0.041      0.851
 C3   C1 #3      C4     1    1    1    0     106.413    109.608     -3.195      0.195      0.851
 C1   C2 #4      H1     1    1    5    0     111.343    110.549      0.794      0.009      0.636
 C1   C2 #4      H2     1    1    5    0     110.777    110.549      0.228      0.001      0.636
 C1   C2 #4      H3     1    1    5    0     111.486    110.549      0.937      0.012      0.636
 H1   C2 #4      H2     5    1    5    0     108.176    108.836     -0.660      0.005      0.516
 H1   C2 #4      H3     5    1    5    0     107.922    108.836     -0.914      0.010      0.516
 H2   C2 #4      H3     5    1    5    0     106.957    108.836     -1.879      0.040      0.516
 C1   C3 #5      H4     1    1    5    0     111.401    110.549      0.852      0.010      0.636
 C1   C3 #5      H5     1    1    5    0     111.130    110.549      0.581      0.005      0.636
 C1   C3 #5      H6     1    1    5    0     111.621    110.549      1.072      0.016      0.636
 H4   C3 #5      H5     5    1    5    0     107.780    108.836     -1.056      0.013      0.516
 H4   C3 #5      H6     5    1    5    0     106.948    108.836     -1.888      0.041      0.516
 H5   C3 #5      H6     5    1    5    0     107.750    108.836     -1.086      0.013      0.516
 C1   C4 #6      H7     1    1    5    0     111.113    110.549      0.564      0.004      0.636
 C1   C4 #6      H8     1    1    5    0     112.014    110.549      1.465      0.030      0.636
 C1   C4 #6      H9     1    1    5    0     111.681    110.549      1.132      0.018      0.636
 H7   C4 #6      H8     5    1    5    0     106.968    108.836     -1.868      0.040      0.516
 H7   C4 #6      H9     5    1    5    0     107.054    108.836     -1.782      0.036      0.516
 H8   C4 #6      H9     5    1    5    0     107.745    108.836     -1.091      0.014      0.516
 P1   C5 #7      H10   25    1    5    0     110.913    109.486      1.427      0.022      0.487
 P1   C5 #7      H11   25    1    5    0     111.591    109.486      2.105      0.047      0.487
 P1   C5 #7      H12   25    1    5    0     110.703    109.486      1.217      0.016      0.487
 H10  C5 #7      H11    5    1    5    0     107.906    108.836     -0.930      0.010      0.516
 H10  C5 #7      H12    5    1    5    0     108.477    108.836     -0.359      0.001      0.516
 H11  C5 #7      H12    5    1    5    0     107.100    108.836     -1.736      0.034      0.516
 P1   P1A #20    S1A   25   25   72    0     111.630    106.612      5.018      0.474      0.890
 P1   P1A #20    C1A   25   25    1    0     111.486    100.707     10.779      2.007      0.852
 P1   P1A #20    C5A   25   25    1    0     105.827    100.707      5.120      0.472      0.852
 S1A  P1A #20    C1A   72   25    1    0     112.981    111.306      1.675      0.059      0.976
 S1A  P1A #20    C5A   72   25    1    0     112.022    111.306      0.716      0.011      0.976
 C1A  P1A #20    C5A    1   25    1    0     102.314     99.158      3.156      0.229      1.072
 P1A  C1A #22    C2A   25    1    1    0     110.606    112.356     -1.750      0.055      0.803
 P1A  C1A #22    C3A   25    1    1    0     110.207    112.356     -2.149      0.082      0.803
 P1A  C1A #22    C4A   25    1    1    0     113.467    112.356      1.111      0.022      0.803
 C2A  C1A #22    C3A    1    1    1    0     107.775    109.608     -1.833      0.063      0.851
 C2A  C1A #22    C4A    1    1    1    0     108.132    109.608     -1.476      0.041      0.851
 C3A  C1A #22    C4A    1    1    1    0     106.413    109.608     -3.195      0.195      0.851
 P1A  C5A #23    H10A  25    1    5    0     110.913    109.486      1.427      0.022      0.487
 P1A  C5A #23    H11A  25    1    5    0     111.591    109.486      2.105      0.047      0.487
 P1A  C5A #23    H12A  25    1    5    0     110.703    109.486      1.217      0.016      0.487
 H10A C5A #23    H11A   5    1    5    0     107.906    108.836     -0.930      0.010      0.516
 H10A C5A #23    H12A   5    1    5    0     108.477    108.836     -0.359      0.001      0.516
 H11A C5A #23    H12A   5    1    5    0     107.100    108.836     -1.736      0.034      0.516
 C1A  C2A #24    H1A    1    1    5    0     111.343    110.549      0.794      0.009      0.636
 C1A  C2A #24    H2A    1    1    5    0     110.777    110.549      0.228      0.001      0.636
 C1A  C2A #24    H3A    1    1    5    0     111.486    110.549      0.937      0.012      0.636
 H1A  C2A #24    H2A    5    1    5    0     108.176    108.836     -0.660      0.005      0.516
 H1A  C2A #24    H3A    5    1    5    0     107.922    108.836     -0.914      0.010      0.516
 H2A  C2A #24    H3A    5    1    5    0     106.956    108.836     -1.880      0.040      0.516
 C1A  C3A #25    H4A    1    1    5    0     111.401    110.549      0.852      0.010      0.636
 C1A  C3A #25    H5A    1    1    5    0     111.130    110.549      0.581      0.005      0.636
 C1A  C3A #25    H6A    1    1    5    0     111.621    110.549      1.072      0.016      0.636
 H4A  C3A #25    H5A    5    1    5    0     107.780    108.836     -1.056      0.013      0.516
 H4A  C3A #25    H6A    5    1    5    0     106.944    108.836     -1.892      0.041      0.516
 H5A  C3A #25    H6A    5    1    5    0     107.754    108.836     -1.082      0.013      0.516
 C1A  C4A #26    H7A    1    1    5    0     111.113    110.549      0.564      0.004      0.636
 C1A  C4A #26    H8A    1    1    5    0     112.014    110.549      1.465      0.030      0.636
 C1A  C4A #26    H9A    1    1    5    0     111.681    110.549      1.132      0.018      0.636
 H7A  C4A #26    H8A    5    1    5    0     106.968    108.836     -1.868      0.040      0.516
 H7A  C4A #26    H9A    5    1    5    0     107.054    108.836     -1.782      0.036      0.516
 H8A  C4A #26    H9A    5    1    5    0     107.745    108.836     -1.091      0.014      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.3111


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      C1    72   25    1    0     112.981      1.675      0.015      0.015      0.250
 C1   P1 #1      S1     1   25   72    0     112.981      1.675      0.076      0.079      0.250
 S1   P1 #1      C5    72   25    1    0     112.022      0.716      0.015      0.007      0.250
 C5   P1 #1      S1     1   25   72    0     112.022      0.716     -0.002     -0.001      0.250
 S1   P1 #1      P1A   72   25   25    0     111.630      5.018      0.015      0.046      0.250
 P1A  P1 #1      S1    25   25   72    0     111.630      5.018      0.014      0.044      0.250
 C1   P1 #1      C5     1   25    1    0     102.314      3.156      0.076      0.180      0.300
 C5   P1 #1      C1     1   25    1    0     102.314      3.156     -0.002     -0.004      0.300
 C1   P1 #1      P1A    1   25   25    0     111.486     10.779      0.076      0.511      0.250
 P1A  P1 #1      C1    25   25    1    0     111.486     10.779      0.014      0.095      0.250
 C5   P1 #1      P1A    1   25   25    0     105.827      5.120     -0.002     -0.006      0.250
 P1A  P1 #1      C5    25   25    1    0     105.827      5.120      0.014      0.045      0.250
 P1   C1 #3      C2    25    1    1    0     110.606     -1.750      0.076     -0.166      0.500
 C2   C1 #3      P1     1    1   25    0     110.606     -1.750      0.028     -0.037      0.300
 P1   C1 #3      C3    25    1    1    0     110.207     -2.149      0.076     -0.204      0.500
 C3   C1 #3      P1     1    1   25    0     110.207     -2.149      0.040     -0.064      0.300
 P1   C1 #3      C4    25    1    1    0     113.467      1.111      0.076      0.105      0.500
 C4   C1 #3      P1     1    1   25    0     113.467      1.111      0.031      0.026      0.300
 C2   C1 #3      C3     1    1    1    0     107.775     -1.833      0.028     -0.026      0.206
 C3   C1 #3      C2     1    1    1    0     107.775     -1.833      0.040     -0.038      0.206
 C2   C1 #3      C4     1    1    1    0     108.132     -1.476      0.028     -0.021      0.206
 C4   C1 #3      C2     1    1    1    0     108.132     -1.476      0.031     -0.024      0.206
 C3   C1 #3      C4     1    1    1    0     106.413     -3.195      0.040     -0.066      0.206
 C4   C1 #3      C3     1    1    1    0     106.413     -3.195      0.031     -0.051      0.206
 C1   C2 #4      H1     1    1    5    0     111.343      0.794      0.028      0.013      0.227
 H1   C2 #4      C1     5    1    1    0     111.343      0.794      0.001      0.000      0.070
 C1   C2 #4      H2     1    1    5    0     110.777      0.228      0.028      0.004      0.227
 H2   C2 #4      C1     5    1    1    0     110.777      0.228     -0.001      0.000      0.070
 C1   C2 #4      H3     1    1    5    0     111.486      0.937      0.028      0.015      0.227
 H3   C2 #4      C1     5    1    1    0     111.486      0.937      0.003      0.001      0.070
 H1   C2 #4      H2     5    1    5    0     108.176     -0.660      0.001      0.000      0.115
 H2   C2 #4      H1     5    1    5    0     108.176     -0.660     -0.001      0.000      0.115
 H1   C2 #4      H3     5    1    5    0     107.922     -0.914      0.001      0.000      0.115
 H3   C2 #4      H1     5    1    5    0     107.922     -0.914      0.003     -0.001      0.115
 H2   C2 #4      H3     5    1    5    0     106.957     -1.879     -0.001      0.000      0.115
 H3   C2 #4      H2     5    1    5    0     106.957     -1.879      0.003     -0.002      0.115
 C1   C3 #5      H4     1    1    5    0     111.401      0.852      0.040      0.019      0.227
 H4   C3 #5      C1     5    1    1    0     111.401      0.852      0.003      0.000      0.070
 C1   C3 #5      H5     1    1    5    0     111.130      0.581      0.040      0.013      0.227
 H5   C3 #5      C1     5    1    1    0     111.130      0.581      0.001      0.000      0.070
 C1   C3 #5      H6     1    1    5    0     111.621      1.072      0.040      0.024      0.227
 H6   C3 #5      C1     5    1    1    0     111.621      1.072      0.001      0.000      0.070
 H4   C3 #5      H5     5    1    5    0     107.780     -1.056      0.003     -0.001      0.115
 H5   C3 #5      H4     5    1    5    0     107.780     -1.056      0.001      0.000      0.115
 H4   C3 #5      H6     5    1    5    0     106.948     -1.888      0.003     -0.002      0.115
 H6   C3 #5      H4     5    1    5    0     106.948     -1.888      0.001     -0.001      0.115
 H5   C3 #5      H6     5    1    5    0     107.750     -1.086      0.001      0.000      0.115
 H6   C3 #5      H5     5    1    5    0     107.750     -1.086      0.001      0.000      0.115
 C1   C4 #6      H7     1    1    5    0     111.113      0.564      0.031      0.010      0.227
 H7   C4 #6      C1     5    1    1    0     111.113      0.564      0.004      0.000      0.070
 C1   C4 #6      H8     1    1    5    0     112.014      1.465      0.031      0.026      0.227
 H8   C4 #6      C1     5    1    1    0     112.014      1.465     -0.005     -0.001      0.070
 C1   C4 #6      H9     1    1    5    0     111.681      1.132      0.031      0.020      0.227
 H9   C4 #6      C1     5    1    1    0     111.681      1.132      0.001      0.000      0.070
 H7   C4 #6      H8     5    1    5    0     106.968     -1.868      0.004     -0.002      0.115
 H8   C4 #6      H7     5    1    5    0     106.968     -1.868     -0.005      0.002      0.115
 H7   C4 #6      H9     5    1    5    0     107.054     -1.782      0.004     -0.002      0.115
 H9   C4 #6      H7     5    1    5    0     107.054     -1.782      0.001     -0.001      0.115
 H8   C4 #6      H9     5    1    5    0     107.745     -1.091     -0.005      0.001      0.115
 H9   C4 #6      H8     5    1    5    0     107.745     -1.091      0.001      0.000      0.115
 P1   C5 #7      H10   25    1    5    0     110.913      1.427     -0.002     -0.002      0.350
 H10  C5 #7      P1     5    1   25    0     110.913      1.427     -0.001      0.000      0.050
 P1   C5 #7      H11   25    1    5    0     111.591      2.105     -0.002     -0.003      0.350
 H11  C5 #7      P1     5    1   25    0     111.591      2.105     -0.002     -0.001      0.050
 P1   C5 #7      H12   25    1    5    0     110.703      1.217     -0.002     -0.002      0.350
 H12  C5 #7      P1     5    1   25    0     110.703      1.217      0.000      0.000      0.050
 H10  C5 #7      H11    5    1    5    0     107.906     -0.930     -0.001      0.000      0.115
 H11  C5 #7      H10    5    1    5    0     107.906     -0.930     -0.002      0.001      0.115
 H10  C5 #7      H12    5    1    5    0     108.477     -0.359     -0.001      0.000      0.115
 H12  C5 #7      H10    5    1    5    0     108.477     -0.359      0.000      0.000      0.115
 H11  C5 #7      H12    5    1    5    0     107.100     -1.736     -0.002      0.001      0.115
 H12  C5 #7      H11    5    1    5    0     107.100     -1.736      0.000      0.000      0.115
 P1   P1A #20    S1A   25   25   72    0     111.630      5.018      0.014      0.044      0.250
 S1A  P1A #20    P1    72   25   25    0     111.630      5.018      0.015      0.046      0.250
 P1   P1A #20    C1A   25   25    1    0     111.486     10.779      0.014      0.095      0.250
 C1A  P1A #20    P1     1   25   25    0     111.486     10.779      0.076      0.511      0.250
 P1   P1A #20    C5A   25   25    1    0     105.827      5.120      0.014      0.045      0.250
 C5A  P1A #20    P1     1   25   25    0     105.827      5.120     -0.002     -0.006      0.250
 S1A  P1A #20    C1A   72   25    1    0     112.981      1.675      0.015      0.015      0.250
 C1A  P1A #20    S1A    1   25   72    0     112.981      1.675      0.076      0.079      0.250
 S1A  P1A #20    C5A   72   25    1    0     112.022      0.716      0.015      0.007      0.250
 C5A  P1A #20    S1A    1   25   72    0     112.022      0.716     -0.002     -0.001      0.250
 C1A  P1A #20    C5A    1   25    1    0     102.314      3.156      0.076      0.180      0.300
 C5A  P1A #20    C1A    1   25    1    0     102.314      3.156     -0.002     -0.004      0.300
 P1A  C1A #22    C2A   25    1    1    0     110.606     -1.750      0.076     -0.166      0.500
 C2A  C1A #22    P1A    1    1   25    0     110.606     -1.750      0.028     -0.037      0.300
 P1A  C1A #22    C3A   25    1    1    0     110.207     -2.149      0.076     -0.204      0.500
 C3A  C1A #22    P1A    1    1   25    0     110.207     -2.149      0.040     -0.064      0.300
 P1A  C1A #22    C4A   25    1    1    0     113.467      1.111      0.076      0.105      0.500
 C4A  C1A #22    P1A    1    1   25    0     113.467      1.111      0.031      0.026      0.300
 C2A  C1A #22    C3A    1    1    1    0     107.775     -1.833      0.028     -0.026      0.206
 C3A  C1A #22    C2A    1    1    1    0     107.775     -1.833      0.040     -0.038      0.206
 C2A  C1A #22    C4A    1    1    1    0     108.132     -1.476      0.028     -0.021      0.206
 C4A  C1A #22    C2A    1    1    1    0     108.132     -1.476      0.031     -0.024      0.206
 C3A  C1A #22    C4A    1    1    1    0     106.413     -3.195      0.040     -0.066      0.206
 C4A  C1A #22    C3A    1    1    1    0     106.413     -3.195      0.031     -0.051      0.206
 P1A  C5A #23    H10A  25    1    5    0     110.913      1.427     -0.002     -0.002      0.350
 H10A C5A #23    P1A    5    1   25    0     110.913      1.427     -0.001      0.000      0.050
 P1A  C5A #23    H11A  25    1    5    0     111.591      2.105     -0.002     -0.003      0.350
 H11A C5A #23    P1A    5    1   25    0     111.591      2.105     -0.002     -0.001      0.050
 P1A  C5A #23    H12A  25    1    5    0     110.703      1.217     -0.002     -0.002      0.350
 H12A C5A #23    P1A    5    1   25    0     110.703      1.217      0.000      0.000      0.050
 H10A C5A #23    H11A   5    1    5    0     107.906     -0.930     -0.001      0.000      0.115
 H11A C5A #23    H10A   5    1    5    0     107.906     -0.930     -0.002      0.001      0.115
 H10A C5A #23    H12A   5    1    5    0     108.477     -0.359     -0.001      0.000      0.115
 H12A C5A #23    H10A   5    1    5    0     108.477     -0.359      0.000      0.000      0.115
 H11A C5A #23    H12A   5    1    5    0     107.100     -1.736     -0.002      0.001      0.115
 H12A C5A #23    H11A   5    1    5    0     107.100     -1.736      0.000      0.000      0.115
 C1A  C2A #24    H1A    1    1    5    0     111.343      0.794      0.028      0.013      0.227
 H1A  C2A #24    C1A    5    1    1    0     111.343      0.794      0.001      0.000      0.070
 C1A  C2A #24    H2A    1    1    5    0     110.777      0.228      0.028      0.004      0.227
 H2A  C2A #24    C1A    5    1    1    0     110.777      0.228     -0.001      0.000      0.070
 C1A  C2A #24    H3A    1    1    5    0     111.486      0.937      0.028      0.015      0.227
 H3A  C2A #24    C1A    5    1    1    0     111.486      0.937      0.003      0.001      0.070
 H1A  C2A #24    H2A    5    1    5    0     108.176     -0.660      0.001      0.000      0.115
 H2A  C2A #24    H1A    5    1    5    0     108.176     -0.660     -0.001      0.000      0.115
 H1A  C2A #24    H3A    5    1    5    0     107.922     -0.914      0.001      0.000      0.115
 H3A  C2A #24    H1A    5    1    5    0     107.922     -0.914      0.003     -0.001      0.115
 H2A  C2A #24    H3A    5    1    5    0     106.956     -1.880     -0.001      0.000      0.115
 H3A  C2A #24    H2A    5    1    5    0     106.956     -1.880      0.003     -0.002      0.115
 C1A  C3A #25    H4A    1    1    5    0     111.401      0.852      0.040      0.019      0.227
 H4A  C3A #25    C1A    5    1    1    0     111.401      0.852      0.003      0.000      0.070
 C1A  C3A #25    H5A    1    1    5    0     111.130      0.581      0.040      0.013      0.227
 H5A  C3A #25    C1A    5    1    1    0     111.130      0.581      0.001      0.000      0.070
 C1A  C3A #25    H6A    1    1    5    0     111.621      1.072      0.040      0.024      0.227
 H6A  C3A #25    C1A    5    1    1    0     111.621      1.072      0.001      0.000      0.070
 H4A  C3A #25    H5A    5    1    5    0     107.780     -1.056      0.003     -0.001      0.115
 H5A  C3A #25    H4A    5    1    5    0     107.780     -1.056      0.001      0.000      0.115
 H4A  C3A #25    H6A    5    1    5    0     106.944     -1.892      0.003     -0.002      0.115
 H6A  C3A #25    H4A    5    1    5    0     106.944     -1.892      0.001     -0.001      0.115
 H5A  C3A #25    H6A    5    1    5    0     107.754     -1.082      0.001      0.000      0.115
 H6A  C3A #25    H5A    5    1    5    0     107.754     -1.082      0.001      0.000      0.115
 C1A  C4A #26    H7A    1    1    5    0     111.113      0.564      0.031      0.010      0.227
 H7A  C4A #26    C1A    5    1    1    0     111.113      0.564      0.004      0.000      0.070
 C1A  C4A #26    H8A    1    1    5    0     112.014      1.465      0.031      0.026      0.227
 H8A  C4A #26    C1A    5    1    1    0     112.014      1.465     -0.005     -0.001      0.070
 C1A  C4A #26    H9A    1    1    5    0     111.681      1.132      0.031      0.020      0.227
 H9A  C4A #26    C1A    5    1    1    0     111.681      1.132      0.001      0.000      0.070
 H7A  C4A #26    H8A    5    1    5    0     106.968     -1.868      0.004     -0.002      0.115
 H8A  C4A #26    H7A    5    1    5    0     106.968     -1.868     -0.005      0.002      0.115
 H7A  C4A #26    H9A    5    1    5    0     107.054     -1.782      0.004     -0.002      0.115
 H9A  C4A #26    H7A    5    1    5    0     107.054     -1.782      0.001     -0.001      0.115
 H8A  C4A #26    H9A    5    1    5    0     107.745     -1.091     -0.005      0.001      0.115
 H9A  C4A #26    H8A    5    1    5    0     107.745     -1.091      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1541


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   C1 #3      C2 #4      H1       25   1   1   5     0      48.846     0.024   0.000   0.000   0.295
 P1   C1 #3      C2 #4      H2       25   1   1   5     0     -71.581     0.026   0.000   0.000   0.295
 P1   C1 #3      C2 #4      H3       25   1   1   5     0     169.435     0.022   0.000   0.000   0.295
 P1   C1 #3      C3 #5      H4       25   1   1   5     0     174.956     0.005   0.000   0.000   0.295
 P1   C1 #3      C3 #5      H5       25   1   1   5     0      54.751     0.006   0.000   0.000   0.295
 P1   C1 #3      C3 #5      H6       25   1   1   5     0     -65.564     0.006   0.000   0.000   0.295
 P1   C1 #3      C4 #6      H7       25   1   1   5     0     178.778     0.000   0.000   0.000   0.295
 P1   C1 #3      C4 #6      H8       25   1   1   5     0      59.204     0.000   0.000   0.000   0.295
 P1   C1 #3      C4 #6      H9       25   1   1   5     0     -61.762     0.001   0.000   0.000   0.295
 P1   P1A #20    C1A #22    C2A      25  25   1   1     0     -49.420     0.022   0.000   0.000   0.300
 P1   P1A #20    C1A #22    C3A      25  25   1   1     0    -168.494     0.026   0.000   0.000   0.300
 P1   P1A #20    C1A #22    C4A      25  25   1   1     0      72.295     0.030   0.000   0.000   0.300
 P1   P1A #20    C5A #23    H10A     25  25   1   5     0     -47.036     0.033   0.000   0.000   0.300
 P1   P1A #20    C5A #23    H11A     25  25   1   5     0      73.308     0.035   0.000   0.000   0.300
 P1   P1A #20    C5A #23    H12A     25  25   1   5     0    -167.507     0.031   0.000   0.000   0.300
 S1   P1 #1      C1 #3      C2       72  25   1   1     0     -77.251     0.057   0.000   0.000   0.300
 S1   P1 #1      C1 #3      C3       72  25   1   1     0      41.822     0.063   0.000   0.000   0.300
 S1   P1 #1      C1 #3      C4       72  25   1   1     0     161.034     0.068   0.000   0.000   0.300
 S1   P1 #1      C5 #7      H10      72  25   1   5     0     168.904     0.020   0.000   0.000   0.243
 S1   P1 #1      C5 #7      H11      72  25   1   5     0      48.560     0.021   0.000   0.000   0.243
 S1   P1 #1      C5 #7      H12      72  25   1   5     0     -70.625     0.018   0.000   0.000   0.243
 S1   P1 #1      P1A #20    S1A      72  25  25  72     0    -180.000     0.000   0.000   0.000   0.267
 S1   P1 #1      P1A #20    C1A      72  25  25   1     0     -52.595     0.010   0.000   0.000   0.267
 S1   P1 #1      P1A #20    C5A      72  25  25   1     0      57.881     0.001   0.000   0.000   0.267
 C1   P1 #1      C5 #7      H10       1  25   1   5     0     -69.807     0.149   0.000   0.152   0.235
 C1   P1 #1      C5 #7      H11       1  25   1   5     0     169.849     0.021   0.000   0.152   0.235
 C1   P1 #1      C5 #7      H12       1  25   1   5     0      50.664     0.105   0.000   0.152   0.235
 C1   P1 #1      P1A #20    S1A       1  25  25  72     0      52.595     0.010   0.000   0.000   0.267
 C1   P1 #1      P1A #20    C1A       1  25  25   1     0    -180.000     0.000   0.000   0.000   0.267
 C1   P1 #1      P1A #20    C5A       1  25  25   1     0     -69.524     0.016   0.000   0.000   0.267
 C2   C1 #3      P1 #1      C5        1   1  25   1     0     162.121     0.028   0.000  -0.207   0.232
 C2   C1 #3      P1 #1      P1A       1   1  25  25     0      49.420     0.022   0.000   0.000   0.300
 C2   C1 #3      C3 #5      H4        1   1   1   5     0     -64.259    -0.050   0.639  -0.630   0.264
 C2   C1 #3      C3 #5      H5        1   1   1   5     0     175.536     0.001   0.639  -0.630   0.264
 C2   C1 #3      C3 #5      H6        1   1   1   5     0      55.221     0.081   0.639  -0.630   0.264
 C2   C1 #3      C4 #6      H7        1   1   1   5     0      55.693     0.073   0.639  -0.630   0.264
 C2   C1 #3      C4 #6      H8        1   1   1   5     0     -63.882    -0.045   0.639  -0.630   0.264
 C2   C1 #3      C4 #6      H9        1   1   1   5     0     175.153     0.001   0.639  -0.630   0.264
 C3   C1 #3      P1 #1      C5        1   1  25   1     0     -78.805    -0.147   0.000  -0.207   0.232
 C3   C1 #3      P1 #1      P1A       1   1  25  25     0     168.494     0.026   0.000   0.000   0.300
 C3   C1 #3      C2 #4      H1        1   1   1   5     0     -71.689    -0.124   0.639  -0.630   0.264
 C3   C1 #3      C2 #4      H2        1   1   1   5     0     167.884     0.005   0.639  -0.630   0.264
 C3   C1 #3      C2 #4      H3        1   1   1   5     0      48.900     0.193   0.639  -0.630   0.264
 C3   C1 #3      C4 #6      H7        1   1   1   5     0     -59.860     0.009   0.639  -0.630   0.264
 C3   C1 #3      C4 #6      H8        1   1   1   5     0    -179.434     0.000   0.639  -0.630   0.264
 C3   C1 #3      C4 #6      H9        1   1   1   5     0      59.600     0.013   0.639  -0.630   0.264
 C4   C1 #3      P1 #1      C5        1   1  25   1     0      40.406    -0.031   0.000  -0.207   0.232
 C4   C1 #3      P1 #1      P1A       1   1  25  25     0     -72.295     0.030   0.000   0.000   0.300
 C4   C1 #3      C2 #4      H1        1   1   1   5     0     173.653     0.001   0.639  -0.630   0.264
 C4   C1 #3      C2 #4      H2        1   1   1   5     0      53.225     0.115   0.639  -0.630   0.264
 C4   C1 #3      C2 #4      H3        1   1   1   5     0     -65.759    -0.067   0.639  -0.630   0.264
 C4   C1 #3      C3 #5      H4        1   1   1   5     0      51.534     0.145   0.639  -0.630   0.264
 C4   C1 #3      C3 #5      H5        1   1   1   5     0     -68.670    -0.098   0.639  -0.630   0.264
 C4   C1 #3      C3 #5      H6        1   1   1   5     0     171.014     0.003   0.639  -0.630   0.264
 C5   P1 #1      P1A #20    S1A       1  25  25  72     0     -57.881     0.001   0.000   0.000   0.267
 C5   P1 #1      P1A #20    C1A       1  25  25   1     0      69.525     0.016   0.000   0.000   0.267
 C5   P1 #1      P1A #20    C5A       1  25  25   1     0    -180.000     0.000   0.000   0.000   0.267
 H10  C5 #7      P1 #1      P1A       5   1  25  25     0      47.036     0.033   0.000   0.000   0.300
 H11  C5 #7      P1 #1      P1A       5   1  25  25     0     -73.308     0.035   0.000   0.000   0.300
 H12  C5 #7      P1 #1      P1A       5   1  25  25     0     167.507     0.031   0.000   0.000   0.300
 P1A  C1A #22    C2A #24    H1A      25   1   1   5     0     -48.846     0.024   0.000   0.000   0.295
 P1A  C1A #22    C2A #24    H2A      25   1   1   5     0      71.581     0.026   0.000   0.000   0.295
 P1A  C1A #22    C2A #24    H3A      25   1   1   5     0    -169.435     0.022   0.000   0.000   0.295
 P1A  C1A #22    C3A #25    H4A      25   1   1   5     0    -174.956     0.005   0.000   0.000   0.295
 P1A  C1A #22    C3A #25    H5A      25   1   1   5     0     -54.751     0.006   0.000   0.000   0.295
 P1A  C1A #22    C3A #25    H6A      25   1   1   5     0      65.569     0.006   0.000   0.000   0.295
 P1A  C1A #22    C4A #26    H7A      25   1   1   5     0    -178.778     0.000   0.000   0.000   0.295
 P1A  C1A #22    C4A #26    H8A      25   1   1   5     0     -59.204     0.000   0.000   0.000   0.295
 P1A  C1A #22    C4A #26    H9A      25   1   1   5     0      61.762     0.001   0.000   0.000   0.295
 S1A  P1A #20    C1A #22    C2A      72  25   1   1     0      77.251     0.057   0.000   0.000   0.300
 S1A  P1A #20    C1A #22    C3A      72  25   1   1     0     -41.822     0.063   0.000   0.000   0.300
 S1A  P1A #20    C1A #22    C4A      72  25   1   1     0    -161.034     0.068   0.000   0.000   0.300
 S1A  P1A #20    C5A #23    H10A     72  25   1   5     0    -168.904     0.020   0.000   0.000   0.243
 S1A  P1A #20    C5A #23    H11A     72  25   1   5     0     -48.560     0.021   0.000   0.000   0.243
 S1A  P1A #20    C5A #23    H12A     72  25   1   5     0      70.625     0.018   0.000   0.000   0.243
 C1A  P1A #20    C5A #23    H10A      1  25   1   5     0      69.807     0.149   0.000   0.152   0.235
 C1A  P1A #20    C5A #23    H11A      1  25   1   5     0    -169.849     0.021   0.000   0.152   0.235
 C1A  P1A #20    C5A #23    H12A      1  25   1   5     0     -50.664     0.105   0.000   0.152   0.235
 C5A  P1A #20    C1A #22    C2A       1  25   1   1     0    -162.121     0.028   0.000  -0.207   0.232
 C5A  P1A #20    C1A #22    C3A       1  25   1   1     0      78.805    -0.147   0.000  -0.207   0.232
 C5A  P1A #20    C1A #22    C4A       1  25   1   1     0     -40.406    -0.031   0.000  -0.207   0.232
 C2A  C1A #22    C3A #25    H4A       1   1   1   5     0      64.259    -0.050   0.639  -0.630   0.264
 C2A  C1A #22    C3A #25    H5A       1   1   1   5     0    -175.536     0.001   0.639  -0.630   0.264
 C2A  C1A #22    C3A #25    H6A       1   1   1   5     0     -55.216     0.081   0.639  -0.630   0.264
 C2A  C1A #22    C4A #26    H7A       1   1   1   5     0     -55.693     0.073   0.639  -0.630   0.264
 C2A  C1A #22    C4A #26    H8A       1   1   1   5     0      63.882    -0.045   0.639  -0.630   0.264
 C2A  C1A #22    C4A #26    H9A       1   1   1   5     0    -175.153     0.001   0.639  -0.630   0.264
 C3A  C1A #22    C2A #24    H1A       1   1   1   5     0      71.689    -0.124   0.639  -0.630   0.264
 C3A  C1A #22    C2A #24    H2A       1   1   1   5     0    -167.884     0.005   0.639  -0.630   0.264
 C3A  C1A #22    C2A #24    H3A       1   1   1   5     0     -48.900     0.193   0.639  -0.630   0.264
 C3A  C1A #22    C4A #26    H7A       1   1   1   5     0      59.860     0.009   0.639  -0.630   0.264
 C3A  C1A #22    C4A #26    H8A       1   1   1   5     0     179.434     0.000   0.639  -0.630   0.264
 C3A  C1A #22    C4A #26    H9A       1   1   1   5     0     -59.600     0.013   0.639  -0.630   0.264
 C4A  C1A #22    C2A #24    H1A       1   1   1   5     0    -173.653     0.001   0.639  -0.630   0.264
 C4A  C1A #22    C2A #24    H2A       1   1   1   5     0     -53.225     0.115   0.639  -0.630   0.264
 C4A  C1A #22    C2A #24    H3A       1   1   1   5     0      65.759    -0.067   0.639  -0.630   0.264
 C4A  C1A #22    C3A #25    H4A       1   1   1   5     0     -51.534     0.145   0.639  -0.630   0.264
 C4A  C1A #22    C3A #25    H5A       1   1   1   5     0      68.670    -0.098   0.639  -0.630   0.264
 C4A  C1A #22    C3A #25    H6A       1   1   1   5     0    -171.009     0.003   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     1.8463


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    43.289    19.723    64.253   -44.530    21.720     1.846

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      S1 #2       3.793    0.105    0.713   -0.608    0.000  4.393  0.117 
 C3 #5      S1 #2       3.409    1.128    2.337   -1.209    0.000  4.393  0.117 
 C4 #6      S1 #2       4.556   -0.111    0.073   -0.184    0.000  4.393  0.117 
 C5 #7      C2 #4       4.234   -0.058    0.026   -0.084    0.000  3.938  0.068 
 C5 #7      C3 #5       3.479    0.011    0.315   -0.304    0.000  3.938  0.068 
 C5 #7      C4 #6       3.104    0.516    1.151   -0.635    0.000  3.938  0.068 
 H1 #8      P1 #1       2.921    0.105    0.462   -0.357    0.000  3.449  0.061 
 H1 #8      S1 #2       3.321    0.252    0.587   -0.334    0.000  4.182  0.037 
 H1 #8      C3 #5       2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H1 #8      C4 #6       3.458   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H2 #9      P1 #1       3.116   -0.020    0.215   -0.235    0.000  3.449  0.061 
 H2 #9      S1 #2       4.351   -0.035    0.022   -0.058    0.000  4.182  0.037 
 H2 #9      C3 #5       3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H2 #9      C4 #6       2.676    0.488    0.870   -0.382    0.000  3.599  0.028 
 H3 #10     P1 #1       3.802   -0.047    0.017   -0.064    0.000  3.449  0.061 
 H3 #10     C3 #5       2.654    0.543    0.946   -0.403    0.000  3.599  0.028 
 H3 #10     C4 #6       2.791    0.274    0.565   -0.292    0.000  3.599  0.028 
 H4 #11     P1 #1       3.811   -0.046    0.017   -0.063    0.000  3.449  0.061 
 H4 #11     S1 #2       4.473   -0.032    0.016   -0.048    0.000  4.182  0.037 
 H4 #11     C2 #4       2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H4 #11     C4 #6       2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H4 #11     H3 #10      2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H5 #12     P1 #1       2.969    0.061    0.383   -0.321    0.000  3.449  0.061 
 H5 #12     S1 #2       3.507    0.085    0.320   -0.235    0.000  4.182  0.037 
 H5 #12     C2 #4       3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H5 #12     C4 #6       2.788    0.278    0.572   -0.294    0.000  3.599  0.028 
 H5 #12     C5 #7       3.058    0.044    0.206   -0.162    0.000  3.599  0.028 
 H6 #13     P1 #1       3.074   -0.003    0.254   -0.257    0.000  3.449  0.061 
 H6 #13     S1 #2       3.011    0.964    1.589   -0.626    0.000  4.182  0.037 
 H6 #13     C2 #4       2.708    0.420    0.774   -0.355    0.000  3.599  0.028 
 H6 #13     C4 #6       3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H6 #13     H1 #8       2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H6 #13     H3 #10      2.891   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H7 #14     P1 #1       3.845   -0.045    0.015   -0.059    0.000  3.449  0.061 
 H7 #14     C2 #4       2.704    0.428    0.785   -0.358    0.000  3.599  0.028 
 H7 #14     C3 #5       2.711    0.413    0.765   -0.352    0.000  3.599  0.028 
 H7 #14     H2 #9       2.941   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H7 #14     H3 #10      2.555    0.022    0.137   -0.115    0.000  2.970  0.022 
 H7 #14     H4 #11      2.424    0.089    0.250   -0.161    0.000  2.970  0.022 
 H8 #15     P1 #1       3.082   -0.007    0.245   -0.252    0.000  3.449  0.061 
 H8 #15     C2 #4       2.780    0.290    0.589   -0.299    0.000  3.599  0.028 
 H8 #15     C3 #5       3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H8 #15     C5 #7       3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H8 #15     H2 #9       2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 H9 #16     P1 #1       3.101   -0.014    0.228   -0.242    0.000  3.449  0.061 
 H9 #16     C2 #4       3.461   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H9 #16     C3 #5       2.716    0.403    0.750   -0.348    0.000  3.599  0.028 
 H9 #16     C5 #7       2.690    0.457    0.826   -0.369    0.000  3.599  0.028 
 H9 #16     H4 #11      2.951   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H9 #16     H5 #12      2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 H10 #17    S1 #2       4.077   -0.037    0.052   -0.088    0.000  4.182  0.037 
 H10 #17    C1 #3       3.146    0.013    0.148   -0.135    0.000  3.599  0.028 
 H10 #17    C4 #6       2.864    0.183    0.431   -0.247    0.000  3.599  0.028 
 H10 #17    H8 #15      2.817   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H10 #17    H9 #16      2.374    0.130    0.314   -0.184    0.000  2.970  0.022 
 H11 #18    S1 #2       3.253    0.349    0.731   -0.382    0.000  4.182  0.037 
 H11 #18    C1 #3       3.863   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H12 #19    S1 #2       3.424    0.145    0.419   -0.275    0.000  4.182  0.037 
 H12 #19    C1 #3       2.966    0.095    0.292   -0.197    0.000  3.599  0.028 
 H12 #19    C3 #5       3.080    0.035    0.190   -0.155    0.000  3.599  0.028 
 H12 #19    C4 #6       3.132    0.017    0.156   -0.139    0.000  3.599  0.028 
 H12 #19    H5 #12      2.366    0.138    0.327   -0.189    0.000  2.970  0.022 
 H12 #19    H9 #16      2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 P1A #20    C2 #4       3.630   -0.111    0.269   -0.380    0.000  3.842  0.131 
 P1A #20    C4 #6       3.964   -0.126    0.088   -0.214    0.000  3.842  0.131 
 P1A #20    H1 #8       3.706   -0.052    0.024   -0.076    0.000  3.449  0.061 
 P1A #20    H2 #9       3.201   -0.042    0.155   -0.197    0.000  3.449  0.061 
 P1A #20    H8 #15      3.498   -0.060    0.051   -0.111    0.000  3.449  0.061 
 P1A #20    H10 #17     3.271   -0.053    0.119   -0.171    0.000  3.449  0.061 
 P1A #20    H11 #18     3.537   -0.059    0.044   -0.103    0.000  3.449  0.061 
 S1A #21    S1 #2       5.210   -0.202    0.069   -0.271   21.720  4.695  0.268 
 S1A #21    C1 #3       4.010   -0.058    0.366   -0.424    0.000  4.393  0.117 
 S1A #21    C2 #4       4.212   -0.109    0.199   -0.307    0.000  4.393  0.117 
 S1A #21    C4 #6       3.767    0.136    0.771   -0.635    0.000  4.393  0.117 
 S1A #21    C5 #7       3.889    0.013    0.530   -0.517    0.000  4.393  0.117 
 S1A #21    H2 #9       3.469    0.110    0.362   -0.252    0.000  4.182  0.037 
 S1A #21    H7 #14      4.580   -0.030    0.011   -0.041    0.000  4.182  0.037 
 S1A #21    H8 #15      2.862    1.681    2.546   -0.865    0.000  4.182  0.037 
 S1A #21    H9 #16      4.189   -0.037    0.037   -0.074    0.000  4.182  0.037 
 S1A #21    H10 #17     3.310    0.266    0.608   -0.341    0.000  4.182  0.037 
 S1A #21    H11 #18     4.341   -0.035    0.023   -0.059    0.000  4.182  0.037 
 C1A #22    S1 #2       4.010   -0.058    0.366   -0.424    0.000  4.393  0.117 
 C1A #22    C5 #7       3.985   -0.067    0.058   -0.125    0.000  3.938  0.068 
 C1A #22    H11 #18     3.707   -0.027    0.019   -0.046    0.000  3.599  0.028 
 C5A #23    S1 #2       3.889    0.013    0.530   -0.517    0.000  4.393  0.117 
 C5A #23    C1 #3       3.985   -0.067    0.058   -0.125    0.000  3.938  0.068 
 C5A #23    C2 #4       3.461    0.021    0.335   -0.314    0.000  3.938  0.068 
 C5A #23    H1 #8       3.167    0.008    0.137   -0.129    0.000  3.599  0.028 
 C5A #23    H2 #9       2.937    0.116    0.326   -0.210    0.000  3.599  0.028 
 C2A #24    P1 #1       3.630   -0.111    0.269   -0.380    0.000  3.842  0.131 
 C2A #24    S1 #2       4.212   -0.109    0.199   -0.307    0.000  4.393  0.117 
 C2A #24    C5 #7       3.461    0.021    0.335   -0.314    0.000  3.938  0.068 
 C2A #24    H10 #17     3.591   -0.028    0.029   -0.057    0.000  3.599  0.028 
 C2A #24    H11 #18     2.837    0.214    0.476   -0.263    0.000  3.599  0.028 
 C2A #24    S1A #21     3.793    0.105    0.713   -0.608    0.000  4.393  0.117 
 C2A #24    C5A #23     4.234   -0.058    0.026   -0.084    0.000  3.938  0.068 
 C3A #25    S1A #21     3.409    1.128    2.337   -1.209    0.000  4.393  0.117 
 C3A #25    C5A #23     3.479    0.011    0.315   -0.304    0.000  3.938  0.068 
 C4A #26    P1 #1       3.964   -0.126    0.088   -0.214    0.000  3.842  0.131 
 C4A #26    S1 #2       3.767    0.136    0.771   -0.635    0.000  4.393  0.117 
 C4A #26    S1A #21     4.556   -0.111    0.073   -0.184    0.000  4.393  0.117 
 C4A #26    C5A #23     3.104    0.516    1.151   -0.635    0.000  3.938  0.068 
 H10A #27   P1 #1       3.271   -0.053    0.119   -0.171    0.000  3.449  0.061 
 H10A #27   S1 #2       3.310    0.266    0.608   -0.341    0.000  4.182  0.037 
 H10A #27   C2 #4       3.591   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H10A #27   H1 #8       2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H10A #27   S1A #21     4.077   -0.037    0.052   -0.088    0.000  4.182  0.037 
 H10A #27   C1A #22     3.146    0.013    0.148   -0.135    0.000  3.599  0.028 
 H10A #27   C4A #26     2.864    0.183    0.431   -0.247    0.000  3.599  0.028 
 H11A #28   P1 #1       3.537   -0.059    0.044   -0.103    0.000  3.449  0.061 
 H11A #28   S1 #2       4.341   -0.035    0.023   -0.059    0.000  4.182  0.037 
 H11A #28   C1 #3       3.707   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H11A #28   C2 #4       2.837    0.214    0.476   -0.263    0.000  3.599  0.028 
 H11A #28   H1 #8       2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H11A #28   H2 #9       2.147    0.531    0.882   -0.352    0.000  2.970  0.022 
 H11A #28   S1A #21     3.253    0.349    0.731   -0.382    0.000  4.182  0.037 
 H11A #28   C1A #22     3.863   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H12A #29   S1A #21     3.424    0.145    0.419   -0.275    0.000  4.182  0.037 
 H12A #29   C1A #22     2.966    0.095    0.292   -0.197    0.000  3.599  0.028 
 H12A #29   C3A #25     3.080    0.035    0.190   -0.155    0.000  3.599  0.028 
 H12A #29   C4A #26     3.132    0.017    0.156   -0.139    0.000  3.599  0.028 
 H1A #30    P1 #1       3.706   -0.052    0.024   -0.076    0.000  3.449  0.061 
 H1A #30    C5 #7       3.167    0.008    0.137   -0.129    0.000  3.599  0.028 
 H1A #30    H10 #17     2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H1A #30    H11 #18     2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H1A #30    P1A #20     2.921    0.105    0.462   -0.357    0.000  3.449  0.061 
 H1A #30    S1A #21     3.321    0.252    0.587   -0.334    0.000  4.182  0.037 
 H1A #30    C3A #25     2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H1A #30    C4A #26     3.458   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H2A #31    P1 #1       3.201   -0.042    0.155   -0.197    0.000  3.449  0.061 
 H2A #31    S1 #2       3.469    0.110    0.362   -0.252    0.000  4.182  0.037 
 H2A #31    C5 #7       2.937    0.116    0.326   -0.210    0.000  3.599  0.028 
 H2A #31    H11 #18     2.147    0.531    0.882   -0.352    0.000  2.970  0.022 
 H2A #31    P1A #20     3.116   -0.020    0.215   -0.235    0.000  3.449  0.061 
 H2A #31    S1A #21     4.351   -0.035    0.022   -0.058    0.000  4.182  0.037 
 H2A #31    C3A #25     3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H2A #31    C4A #26     2.676    0.488    0.870   -0.382    0.000  3.599  0.028 
 H3A #32    P1A #20     3.802   -0.047    0.017   -0.064    0.000  3.449  0.061 
 H3A #32    C3A #25     2.654    0.543    0.946   -0.403    0.000  3.599  0.028 
 H3A #32    C4A #26     2.791    0.274    0.565   -0.292    0.000  3.599  0.028 
 H4A #33    P1A #20     3.811   -0.046    0.017   -0.063    0.000  3.449  0.061 
 H4A #33    S1A #21     4.473   -0.032    0.016   -0.048    0.000  4.182  0.037 
 H4A #33    C2A #24     2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H4A #33    C4A #26     2.650    0.553    0.960   -0.407    0.000  3.599  0.028 
 H4A #33    H3A #32     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H5A #34    P1A #20     2.969    0.061    0.383   -0.321    0.000  3.449  0.061 
 H5A #34    S1A #21     3.507    0.085    0.320   -0.235    0.000  4.182  0.037 
 H5A #34    C5A #23     3.058    0.044    0.206   -0.162    0.000  3.599  0.028 
 H5A #34    C2A #24     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H5A #34    C4A #26     2.788    0.278    0.572   -0.294    0.000  3.599  0.028 
 H5A #34    H12A #29    2.366    0.138    0.327   -0.189    0.000  2.970  0.022 
 H6A #35    P1A #20     3.074   -0.003    0.254   -0.257    0.000  3.449  0.061 
 H6A #35    S1A #21     3.011    0.964    1.589   -0.625    0.000  4.182  0.037 
 H6A #35    C2A #24     2.708    0.420    0.774   -0.355    0.000  3.599  0.028 
 H6A #35    C4A #26     3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H6A #35    H1A #30     2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H6A #35    H3A #32     2.891   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H7A #36    S1 #2       4.580   -0.030    0.011   -0.041    0.000  4.182  0.037 
 H7A #36    P1A #20     3.845   -0.045    0.015   -0.059    0.000  3.449  0.061 
 H7A #36    C2A #24     2.704    0.428    0.785   -0.358    0.000  3.599  0.028 
 H7A #36    C3A #25     2.711    0.413    0.765   -0.352    0.000  3.599  0.028 
 H7A #36    H2A #31     2.941   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H7A #36    H3A #32     2.555    0.022    0.137   -0.115    0.000  2.970  0.022 
 H7A #36    H4A #33     2.424    0.089    0.250   -0.161    0.000  2.970  0.022 
 H8A #37    P1 #1       3.498   -0.060    0.051   -0.111    0.000  3.449  0.061 
 H8A #37    S1 #2       2.862    1.681    2.546   -0.865    0.000  4.182  0.037 
 H8A #37    P1A #20     3.082   -0.007    0.245   -0.252    0.000  3.449  0.061 
 H8A #37    C5A #23     3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H8A #37    C2A #24     2.780    0.290    0.589   -0.299    0.000  3.599  0.028 
 H8A #37    C3A #25     3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H8A #37    H10A #27    2.817   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H8A #37    H2A #31     2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 H9A #38    S1 #2       4.189   -0.037    0.037   -0.074    0.000  4.182  0.037 
 H9A #38    P1A #20     3.101   -0.014    0.228   -0.242    0.000  3.449  0.061 
 H9A #38    C5A #23     2.690    0.457    0.826   -0.369    0.000  3.599  0.028 
 H9A #38    C2A #24     3.461   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H9A #38    C3A #25     2.716    0.403    0.750   -0.348    0.000  3.599  0.028 
 H9A #38    H10A #27    2.374    0.130    0.314   -0.184    0.000  2.970  0.022 
 H9A #38    H12A #29    2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H9A #38    H4A #33     2.951   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H9A #38    H5A #34     2.584    0.013    0.120   -0.107    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  BIS(METHYL-T-BUTYL-PHOSPHINE-SULFIDE)-SULFANE               981051406          

 
 
 New Structure Name/Conformational Index: BUPSLD10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PTET   P2 #2       PTET   S1 #3       S-P    S2 #4       S-P 
 S3 #5       S      C11 #6      CR     C12 #7      CR     C13 #8      CR  
 C14 #9      CR     C15 #10     CR     C21 #11     CR     C22 #12     CR  
 C23 #13     CR     C24 #14     CR     C25 #15     CR     H121 #16    HC  
 H122 #17    HC     H123 #18    HC     H131 #19    HC     H132 #20    HC  
 H133 #21    HC     H141 #22    HC     H142 #23    HC     H143 #24    HC  
 H151 #25    HC     H152 #26    HC     H153 #27    HC     H221 #28    HC  
 H222 #29    HC     H223 #30    HC     H231 #31    HC     H232 #32    HC  
 H233 #33    HC     H241 #34    HC     H242 #35    HC     H243 #36    HC  
 H251 #37    HC     H252 #38    HC     H253 #39    HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    P2 #2        25    S1 #3        72    S2 #4        72
 S3 #5        15    C11 #6        1    C12 #7        1    C13 #8        1
 C14 #9        1    C15 #10       1    C21 #11       1    C22 #12       1
 C23 #13       1    C24 #14       1    C25 #15       1    H121 #16      5
 H122 #17      5    H123 #18      5    H131 #19      5    H132 #20      5
 H133 #21      5    H141 #22      5    H142 #23      5    H143 #24      5
 H151 #25      5    H152 #26      5    H153 #27      5    H221 #28      5
 H222 #29      5    H223 #30      5    H231 #31      5    H232 #32      5
 H233 #33      5    H241 #34      5    H242 #35      5    H243 #36      5
 H251 #37      5    H252 #38      5    H253 #39      5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    P2 #2      0.000    S1 #3      0.000    S2 #4      0.000
 S3 #5      0.000    C11 #6     0.000    C12 #7     0.000    C13 #8     0.000
 C14 #9     0.000    C15 #10    0.000    C21 #11    0.000    C22 #12    0.000
 C23 #13    0.000    C24 #14    0.000    C25 #15    0.000    H121 #16   0.000
 H122 #17   0.000    H123 #18   0.000    H131 #19   0.000    H132 #20   0.000
 H133 #21   0.000    H141 #22   0.000    H142 #23   0.000    H143 #24   0.000
 H151 #25   0.000    H152 #26   0.000    H153 #27   0.000    H221 #28   0.000
 H222 #29   0.000    H223 #30   0.000    H231 #31   0.000    H232 #32   0.000
 H233 #33   0.000    H241 #34   0.000    H242 #35   0.000    H243 #36   0.000
 H251 #37   0.000    H252 #38   0.000    H253 #39   0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.925    P2 #2      0.925    S1 #3     -0.677    S2 #4     -0.677
 S3 #5     -0.496    C11 #6     0.000    C12 #7     0.000    C13 #8     0.000
 C14 #9     0.000    C15 #10    0.000    C21 #11    0.000    C22 #12    0.000
 C23 #13    0.000    C24 #14    0.000    C25 #15    0.000    H121 #16   0.000
 H122 #17   0.000    H123 #18   0.000    H131 #19   0.000    H132 #20   0.000
 H133 #21   0.000    H141 #22   0.000    H142 #23   0.000    H143 #24   0.000
 H151 #25   0.000    H152 #26   0.000    H153 #27   0.000    H221 #28   0.000
 H222 #29   0.000    H223 #30   0.000    H231 #31   0.000    H232 #32   0.000
 H233 #33   0.000    H241 #34   0.000    H242 #35   0.000    H243 #36   0.000
 H251 #37   0.000    H252 #38   0.000    H253 #39   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -16.46524
 
 Bond Stretching          5.38558
 Angle Bending            3.90493
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.75361
 Bond Torsion
     Rotatable Bonds      0.75078
     Ring Bonds           0.00000
     Total Torsion        0.75078
 Nonbonded
     vdW Repulsion       62.75849
     vdW Attraction     -43.96560
     Net vdW             18.79289
 Electrostatic          -44.54580
 
     RMS gradient =  2.39E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 P1 #1      S1 #3         25   72     0      1.964    1.950    0.014     0.050     3.744
 P1 #1      S3 #5         25   15     0      2.111    2.112   -0.001     0.000     2.319
 P1 #1      C11 #6        25    1     0      1.906    1.810    0.096     1.651     2.980
 P1 #1      C15 #10       25    1     0      1.808    1.810   -0.002     0.001     2.980
 P2 #2      S2 #4         25   72     0      1.964    1.950    0.014     0.050     3.744
 P2 #2      S3 #5         25   15     0      2.111    2.112   -0.001     0.000     2.319
 P2 #2      C21 #11       25    1     0      1.906    1.810    0.096     1.649     2.980
 P2 #2      C25 #15       25    1     0      1.808    1.810   -0.002     0.001     2.980
 C11 #6     C12 #7         1    1     0      1.543    1.508    0.035     0.351     4.258
 C11 #6     C13 #8         1    1     0      1.542    1.508    0.034     0.325     4.258
 C11 #6     C14 #9         1    1     0      1.541    1.508    0.033     0.304     4.258
 C12 #7     H121 #16       1    5     0      1.094    1.093    0.001     0.000     4.766
 C12 #7     H122 #17       1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #7     H123 #18       1    5     0      1.094    1.093    0.001     0.001     4.766
 C13 #8     H131 #19       1    5     0      1.096    1.093    0.003     0.003     4.766
 C13 #8     H132 #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 C13 #8     H133 #21       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #9     H141 #22       1    5     0      1.093    1.093    0.000     0.000     4.766
 C14 #9     H142 #23       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #9     H143 #24       1    5     0      1.096    1.093    0.003     0.003     4.766
 C15 #10    H151 #25       1    5     0      1.093    1.093    0.000     0.000     4.766
 C15 #10    H152 #26       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C15 #10    H153 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C21 #11    C22 #12        1    1     0      1.543    1.508    0.035     0.351     4.258
 C21 #11    C23 #13        1    1     0      1.542    1.508    0.034     0.325     4.258
 C21 #11    C24 #14        1    1     0      1.541    1.508    0.033     0.305     4.258
 C22 #12    H221 #28       1    5     0      1.094    1.093    0.001     0.001     4.766
 C22 #12    H222 #29       1    5     0      1.094    1.093    0.001     0.000     4.766
 C22 #12    H223 #30       1    5     0      1.096    1.093    0.003     0.003     4.766
 C23 #13    H231 #31       1    5     0      1.096    1.093    0.003     0.003     4.766
 C23 #13    H232 #32       1    5     0      1.094    1.093    0.001     0.000     4.766
 C23 #13    H233 #33       1    5     0      1.093    1.093    0.000     0.000     4.766
 C24 #14    H241 #34       1    5     0      1.093    1.093    0.000     0.000     4.766
 C24 #14    H242 #35       1    5     0      1.094    1.093    0.001     0.000     4.766
 C24 #14    H243 #36       1    5     0      1.096    1.093    0.003     0.003     4.766
 C25 #15    H251 #37       1    5     0      1.093    1.093    0.000     0.000     4.766
 C25 #15    H252 #38       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C25 #15    H253 #39       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     5.3856


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      S3    72   25   15    0     116.835    119.729     -2.894      0.175      0.933
 S1   P1 #1      C11   72   25    1    0     112.278    111.306      0.972      0.020      0.976
 S1   P1 #1      C15   72   25    1    0     111.752    111.306      0.446      0.004      0.976
 S3   P1 #1      C11   15   25    1    0     104.923    103.431      1.492      0.052      1.074
 S3   P1 #1      C15   15   25    1    0     107.633    103.431      4.202      0.404      1.074
 C11  P1 #1      C15    1   25    1    0     102.196     99.158      3.038      0.212      1.072
 S2   P2 #2      S3    72   25   15    0     116.838    119.729     -2.891      0.174      0.933
 S2   P2 #2      C21   72   25    1    0     112.275    111.306      0.969      0.020      0.976
 S2   P2 #2      C25   72   25    1    0     111.751    111.306      0.445      0.004      0.976
 S3   P2 #2      C21   15   25    1    0     104.926    103.431      1.495      0.052      1.074
 S3   P2 #2      C25   15   25    1    0     107.635    103.431      4.204      0.404      1.074
 C21  P2 #2      C25    1   25    1    0     102.192     99.158      3.034      0.212      1.072
 P1   S3 #5      P2    25   15   25    0     105.750     99.505      6.245      0.774      0.947
 P1   C11 #6     C12   25    1    1    0     109.728    112.356     -2.628      0.124      0.803
 P1   C11 #6     C13   25    1    1    0     111.024    112.356     -1.332      0.032      0.803
 P1   C11 #6     C14   25    1    1    0     111.572    112.356     -0.784      0.011      0.803
 C12  C11 #6     C13    1    1    1    0     108.121    109.608     -1.487      0.042      0.851
 C12  C11 #6     C14    1    1    1    0     108.266    109.608     -1.342      0.034      0.851
 C13  C11 #6     C14    1    1    1    0     108.020    109.608     -1.588      0.048      0.851
 C11  C12 #7     H121   1    1    5    0     111.435    110.549      0.886      0.011      0.636
 C11  C12 #7     H122   1    1    5    0     111.250    110.549      0.701      0.007      0.636
 C11  C12 #7     H123   1    1    5    0     111.336    110.549      0.787      0.009      0.636
 H121 C12 #7     H122   5    1    5    0     107.570    108.836     -1.266      0.018      0.516
 H121 C12 #7     H123   5    1    5    0     107.421    108.836     -1.415      0.023      0.516
 H122 C12 #7     H123   5    1    5    0     107.628    108.836     -1.208      0.017      0.516
 C11  C13 #8     H131   1    1    5    0     111.142    110.549      0.593      0.005      0.636
 C11  C13 #8     H132   1    1    5    0     111.465    110.549      0.916      0.012      0.636
 C11  C13 #8     H133   1    1    5    0     111.597    110.549      1.048      0.015      0.636
 H131 C13 #8     H132   5    1    5    0     107.455    108.836     -1.381      0.022      0.516
 H131 C13 #8     H133   5    1    5    0     107.403    108.836     -1.433      0.023      0.516
 H132 C13 #8     H133   5    1    5    0     107.563    108.836     -1.273      0.018      0.516
 C11  C14 #9     H141   1    1    5    0     111.768    110.549      1.219      0.021      0.636
 C11  C14 #9     H142   1    1    5    0     111.455    110.549      0.906      0.011      0.636
 C11  C14 #9     H143   1    1    5    0     111.093    110.549      0.544      0.004      0.636
 H141 C14 #9     H142   5    1    5    0     107.640    108.836     -1.196      0.016      0.516
 H141 C14 #9     H143   5    1    5    0     107.404    108.836     -1.432      0.023      0.516
 H142 C14 #9     H143   5    1    5    0     107.254    108.836     -1.582      0.029      0.516
 P1   C15 #10    H151  25    1    5    0     111.060    109.486      1.574      0.026      0.487
 P1   C15 #10    H152  25    1    5    0     111.536    109.486      2.050      0.044      0.487
 P1   C15 #10    H153  25    1    5    0     110.392    109.486      0.906      0.009      0.487
 H151 C15 #10    H152   5    1    5    0     108.312    108.836     -0.524      0.003      0.516
 H151 C15 #10    H153   5    1    5    0     106.951    108.836     -1.885      0.041      0.516
 H152 C15 #10    H153   5    1    5    0     108.434    108.836     -0.402      0.002      0.516
 P2   C21 #11    C22   25    1    1    0     109.732    112.356     -2.624      0.123      0.803
 P2   C21 #11    C23   25    1    1    0     111.033    112.356     -1.323      0.031      0.803
 P2   C21 #11    C24   25    1    1    0     111.575    112.356     -0.781      0.011      0.803
 C22  C21 #11    C23    1    1    1    0     108.115    109.608     -1.493      0.042      0.851
 C22  C21 #11    C24    1    1    1    0     108.257    109.608     -1.351      0.034      0.851
 C23  C21 #11    C24    1    1    1    0     108.017    109.608     -1.591      0.048      0.851
 C21  C22 #12    H221   1    1    5    0     111.334    110.549      0.785      0.009      0.636
 C21  C22 #12    H222   1    1    5    0     111.438    110.549      0.889      0.011      0.636
 C21  C22 #12    H223   1    1    5    0     111.260    110.549      0.711      0.007      0.636
 H221 C22 #12    H222   5    1    5    0     107.412    108.836     -1.424      0.023      0.516
 H221 C22 #12    H223   5    1    5    0     107.624    108.836     -1.212      0.017      0.516
 H222 C22 #12    H223   5    1    5    0     107.570    108.836     -1.266      0.018      0.516
 C21  C23 #13    H231   1    1    5    0     111.149    110.549      0.600      0.005      0.636
 C21  C23 #13    H232   1    1    5    0     111.592    110.549      1.043      0.015      0.636
 C21  C23 #13    H233   1    1    5    0     111.462    110.549      0.913      0.012      0.636
 H231 C23 #13    H232   5    1    5    0     107.404    108.836     -1.432      0.023      0.516
 H231 C23 #13    H233   5    1    5    0     107.454    108.836     -1.382      0.022      0.516
 H232 C23 #13    H233   5    1    5    0     107.564    108.836     -1.272      0.018      0.516
 C21  C24 #14    H241   1    1    5    0     111.771    110.549      1.222      0.021      0.636
 C21  C24 #14    H242   1    1    5    0     111.450    110.549      0.901      0.011      0.636
 C21  C24 #14    H243   1    1    5    0     111.102    110.549      0.553      0.004      0.636
 H241 C24 #14    H242   5    1    5    0     107.636    108.836     -1.200      0.016      0.516
 H241 C24 #14    H243   5    1    5    0     107.407    108.836     -1.429      0.023      0.516
 H242 C24 #14    H243   5    1    5    0     107.249    108.836     -1.587      0.029      0.516
 P2   C25 #15    H251  25    1    5    0     111.063    109.486      1.577      0.026      0.487
 P2   C25 #15    H252  25    1    5    0     111.536    109.486      2.050      0.044      0.487
 P2   C25 #15    H253  25    1    5    0     110.392    109.486      0.906      0.009      0.487
 H251 C25 #15    H252   5    1    5    0     108.311    108.836     -0.525      0.003      0.516
 H251 C25 #15    H253   5    1    5    0     106.948    108.836     -1.888      0.041      0.516
 H252 C25 #15    H253   5    1    5    0     108.435    108.836     -0.401      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.9049


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S1   P1 #1      S3    72   25   15    0     116.835     -2.894      0.014     -0.025      0.250
 S3   P1 #1      S1    15   25   72    0     116.835     -2.894     -0.001      0.002      0.250
 S1   P1 #1      C11   72   25    1    0     112.278      0.972      0.014      0.008      0.250
 C11  P1 #1      S1     1   25   72    0     112.278      0.972      0.096      0.059      0.250
 S1   P1 #1      C15   72   25    1    0     111.752      0.446      0.014      0.004      0.250
 C15  P1 #1      S1     1   25   72    0     111.752      0.446     -0.002      0.000      0.250
 S3   P1 #1      C11   15   25    1    0     104.923      1.492     -0.001     -0.001      0.250
 C11  P1 #1      S3     1   25   15    0     104.923      1.492      0.096      0.090      0.250
 S3   P1 #1      C15   15   25    1    0     107.633      4.202     -0.001     -0.003      0.250
 C15  P1 #1      S3     1   25   15    0     107.633      4.202     -0.002     -0.004      0.250
 C11  P1 #1      C15    1   25    1    0     102.196      3.038      0.096      0.221      0.300
 C15  P1 #1      C11    1   25    1    0     102.196      3.038     -0.002     -0.004      0.300
 S2   P2 #2      S3    72   25   15    0     116.838     -2.891      0.014     -0.025      0.250
 S3   P2 #2      S2    15   25   72    0     116.838     -2.891     -0.001      0.002      0.250
 S2   P2 #2      C21   72   25    1    0     112.275      0.969      0.014      0.008      0.250
 C21  P2 #2      S2     1   25   72    0     112.275      0.969      0.096      0.059      0.250
 S2   P2 #2      C25   72   25    1    0     111.751      0.445      0.014      0.004      0.250
 C25  P2 #2      S2     1   25   72    0     111.751      0.445     -0.002      0.000      0.250
 S3   P2 #2      C21   15   25    1    0     104.926      1.495     -0.001     -0.001      0.250
 C21  P2 #2      S3     1   25   15    0     104.926      1.495      0.096      0.090      0.250
 S3   P2 #2      C25   15   25    1    0     107.635      4.204     -0.001     -0.003      0.250
 C25  P2 #2      S3     1   25   15    0     107.635      4.204     -0.002     -0.004      0.250
 C21  P2 #2      C25    1   25    1    0     102.192      3.034      0.096      0.220      0.300
 C25  P2 #2      C21    1   25    1    0     102.192      3.034     -0.002     -0.004      0.300
 P1   S3 #5      P2    25   15   25    0     105.750      6.245     -0.001     -0.004      0.250
 P2   S3 #5      P1    25   15   25    0     105.750      6.245     -0.001     -0.005      0.250
 P1   C11 #6     C12   25    1    1    0     109.728     -2.628      0.096     -0.318      0.500
 C12  C11 #6     P1     1    1   25    0     109.728     -2.628      0.035     -0.069      0.300
 P1   C11 #6     C13   25    1    1    0     111.024     -1.332      0.096     -0.161      0.500
 C13  C11 #6     P1     1    1   25    0     111.024     -1.332      0.034     -0.034      0.300
 P1   C11 #6     C14   25    1    1    0     111.572     -0.784      0.096     -0.095      0.500
 C14  C11 #6     P1     1    1   25    0     111.572     -0.784      0.033     -0.019      0.300
 C12  C11 #6     C13    1    1    1    0     108.121     -1.487      0.035     -0.027      0.206
 C13  C11 #6     C12    1    1    1    0     108.121     -1.487      0.034     -0.026      0.206
 C12  C11 #6     C14    1    1    1    0     108.266     -1.342      0.035     -0.024      0.206
 C14  C11 #6     C12    1    1    1    0     108.266     -1.342      0.033     -0.023      0.206
 C13  C11 #6     C14    1    1    1    0     108.020     -1.588      0.034     -0.028      0.206
 C14  C11 #6     C13    1    1    1    0     108.020     -1.588      0.033     -0.027      0.206
 C11  C12 #7     H121   1    1    5    0     111.435      0.886      0.035      0.018      0.227
 H121 C12 #7     C11    5    1    1    0     111.435      0.886      0.001      0.000      0.070
 C11  C12 #7     H122   1    1    5    0     111.250      0.701      0.035      0.014      0.227
 H122 C12 #7     C11    5    1    1    0     111.250      0.701      0.003      0.000      0.070
 C11  C12 #7     H123   1    1    5    0     111.336      0.787      0.035      0.016      0.227
 H123 C12 #7     C11    5    1    1    0     111.336      0.787      0.001      0.000      0.070
 H121 C12 #7     H122   5    1    5    0     107.570     -1.266      0.001      0.000      0.115
 H122 C12 #7     H121   5    1    5    0     107.570     -1.266      0.003     -0.001      0.115
 H121 C12 #7     H123   5    1    5    0     107.421     -1.415      0.001      0.000      0.115
 H123 C12 #7     H121   5    1    5    0     107.421     -1.415      0.001      0.000      0.115
 H122 C12 #7     H123   5    1    5    0     107.628     -1.208      0.003     -0.001      0.115
 H123 C12 #7     H122   5    1    5    0     107.628     -1.208      0.001      0.000      0.115
 C11  C13 #8     H131   1    1    5    0     111.142      0.593      0.034      0.011      0.227
 H131 C13 #8     C11    5    1    1    0     111.142      0.593      0.003      0.000      0.070
 C11  C13 #8     H132   1    1    5    0     111.465      0.916      0.034      0.018      0.227
 H132 C13 #8     C11    5    1    1    0     111.465      0.916      0.000      0.000      0.070
 C11  C13 #8     H133   1    1    5    0     111.597      1.048      0.034      0.020      0.227
 H133 C13 #8     C11    5    1    1    0     111.597      1.048      0.001      0.000      0.070
 H131 C13 #8     H132   5    1    5    0     107.455     -1.381      0.003     -0.001      0.115
 H132 C13 #8     H131   5    1    5    0     107.455     -1.381      0.000      0.000      0.115
 H131 C13 #8     H133   5    1    5    0     107.403     -1.433      0.003     -0.001      0.115
 H133 C13 #8     H131   5    1    5    0     107.403     -1.433      0.001      0.000      0.115
 H132 C13 #8     H133   5    1    5    0     107.563     -1.273      0.000      0.000      0.115
 H133 C13 #8     H132   5    1    5    0     107.563     -1.273      0.001      0.000      0.115
 C11  C14 #9     H141   1    1    5    0     111.768      1.219      0.033      0.023      0.227
 H141 C14 #9     C11    5    1    1    0     111.768      1.219      0.000      0.000      0.070
 C11  C14 #9     H142   1    1    5    0     111.455      0.906      0.033      0.017      0.227
 H142 C14 #9     C11    5    1    1    0     111.455      0.906      0.001      0.000      0.070
 C11  C14 #9     H143   1    1    5    0     111.093      0.544      0.033      0.010      0.227
 H143 C14 #9     C11    5    1    1    0     111.093      0.544      0.003      0.000      0.070
 H141 C14 #9     H142   5    1    5    0     107.640     -1.196      0.000      0.000      0.115
 H142 C14 #9     H141   5    1    5    0     107.640     -1.196      0.001      0.000      0.115
 H141 C14 #9     H143   5    1    5    0     107.404     -1.432      0.000      0.000      0.115
 H143 C14 #9     H141   5    1    5    0     107.404     -1.432      0.003     -0.001      0.115
 H142 C14 #9     H143   5    1    5    0     107.254     -1.582      0.001      0.000      0.115
 H143 C14 #9     H142   5    1    5    0     107.254     -1.582      0.003     -0.001      0.115
 P1   C15 #10    H151  25    1    5    0     111.060      1.574     -0.002     -0.002      0.350
 H151 C15 #10    P1     5    1   25    0     111.060      1.574      0.000      0.000      0.050
 P1   C15 #10    H152  25    1    5    0     111.536      2.050     -0.002     -0.003      0.350
 H152 C15 #10    P1     5    1   25    0     111.536      2.050     -0.001      0.000      0.050
 P1   C15 #10    H153  25    1    5    0     110.392      0.906     -0.002     -0.001      0.350
 H153 C15 #10    P1     5    1   25    0     110.392      0.906      0.000      0.000      0.050
 H151 C15 #10    H152   5    1    5    0     108.312     -0.524      0.000      0.000      0.115
 H152 C15 #10    H151   5    1    5    0     108.312     -0.524     -0.001      0.000      0.115
 H151 C15 #10    H153   5    1    5    0     106.951     -1.885      0.000      0.000      0.115
 H153 C15 #10    H151   5    1    5    0     106.951     -1.885      0.000      0.000      0.115
 H152 C15 #10    H153   5    1    5    0     108.434     -0.402     -0.001      0.000      0.115
 H153 C15 #10    H152   5    1    5    0     108.434     -0.402      0.000      0.000      0.115
 P2   C21 #11    C22   25    1    1    0     109.732     -2.624      0.096     -0.317      0.500
 C22  C21 #11    P2     1    1   25    0     109.732     -2.624      0.035     -0.069      0.300
 P2   C21 #11    C23   25    1    1    0     111.033     -1.323      0.096     -0.160      0.500
 C23  C21 #11    P2     1    1   25    0     111.033     -1.323      0.034     -0.034      0.300
 P2   C21 #11    C24   25    1    1    0     111.575     -0.781      0.096     -0.094      0.500
 C24  C21 #11    P2     1    1   25    0     111.575     -0.781      0.033     -0.019      0.300
 C22  C21 #11    C23    1    1    1    0     108.115     -1.493      0.035     -0.027      0.206
 C23  C21 #11    C22    1    1    1    0     108.115     -1.493      0.034     -0.026      0.206
 C22  C21 #11    C24    1    1    1    0     108.257     -1.351      0.035     -0.024      0.206
 C24  C21 #11    C22    1    1    1    0     108.257     -1.351      0.033     -0.023      0.206
 C23  C21 #11    C24    1    1    1    0     108.017     -1.591      0.034     -0.028      0.206
 C24  C21 #11    C23    1    1    1    0     108.017     -1.591      0.033     -0.027      0.206
 C21  C22 #12    H221   1    1    5    0     111.334      0.785      0.035      0.016      0.227
 H221 C22 #12    C21    5    1    1    0     111.334      0.785      0.001      0.000      0.070
 C21  C22 #12    H222   1    1    5    0     111.438      0.889      0.035      0.018      0.227
 H222 C22 #12    C21    5    1    1    0     111.438      0.889      0.001      0.000      0.070
 C21  C22 #12    H223   1    1    5    0     111.260      0.711      0.035      0.014      0.227
 H223 C22 #12    C21    5    1    1    0     111.260      0.711      0.003      0.000      0.070
 H221 C22 #12    H222   5    1    5    0     107.412     -1.424      0.001     -0.001      0.115
 H222 C22 #12    H221   5    1    5    0     107.412     -1.424      0.001      0.000      0.115
 H221 C22 #12    H223   5    1    5    0     107.624     -1.212      0.001      0.000      0.115
 H223 C22 #12    H221   5    1    5    0     107.624     -1.212      0.003     -0.001      0.115
 H222 C22 #12    H223   5    1    5    0     107.570     -1.266      0.001      0.000      0.115
 H223 C22 #12    H222   5    1    5    0     107.570     -1.266      0.003     -0.001      0.115
 C21  C23 #13    H231   1    1    5    0     111.149      0.600      0.034      0.012      0.227
 H231 C23 #13    C21    5    1    1    0     111.149      0.600      0.003      0.000      0.070
 C21  C23 #13    H232   1    1    5    0     111.592      1.043      0.034      0.020      0.227
 H232 C23 #13    C21    5    1    1    0     111.592      1.043      0.001      0.000      0.070
 C21  C23 #13    H233   1    1    5    0     111.462      0.913      0.034      0.018      0.227
 H233 C23 #13    C21    5    1    1    0     111.462      0.913      0.000      0.000      0.070
 H231 C23 #13    H232   5    1    5    0     107.404     -1.432      0.003     -0.001      0.115
 H232 C23 #13    H231   5    1    5    0     107.404     -1.432      0.001      0.000      0.115
 H231 C23 #13    H233   5    1    5    0     107.454     -1.382      0.003     -0.001      0.115
 H233 C23 #13    H231   5    1    5    0     107.454     -1.382      0.000      0.000      0.115
 H232 C23 #13    H233   5    1    5    0     107.564     -1.272      0.001      0.000      0.115
 H233 C23 #13    H232   5    1    5    0     107.564     -1.272      0.000      0.000      0.115
 C21  C24 #14    H241   1    1    5    0     111.771      1.222      0.033      0.023      0.227
 H241 C24 #14    C21    5    1    1    0     111.771      1.222      0.000      0.000      0.070
 C21  C24 #14    H242   1    1    5    0     111.450      0.901      0.033      0.017      0.227
 H242 C24 #14    C21    5    1    1    0     111.450      0.901      0.001      0.000      0.070
 C21  C24 #14    H243   1    1    5    0     111.102      0.553      0.033      0.010      0.227
 H243 C24 #14    C21    5    1    1    0     111.102      0.553      0.003      0.000      0.070
 H241 C24 #14    H242   5    1    5    0     107.636     -1.200      0.000      0.000      0.115
 H242 C24 #14    H241   5    1    5    0     107.636     -1.200      0.001      0.000      0.115
 H241 C24 #14    H243   5    1    5    0     107.407     -1.429      0.000      0.000      0.115
 H243 C24 #14    H241   5    1    5    0     107.407     -1.429      0.003     -0.001      0.115
 H242 C24 #14    H243   5    1    5    0     107.249     -1.587      0.001      0.000      0.115
 H243 C24 #14    H242   5    1    5    0     107.249     -1.587      0.003     -0.001      0.115
 P2   C25 #15    H251  25    1    5    0     111.063      1.577     -0.002     -0.002      0.350
 H251 C25 #15    P2     5    1   25    0     111.063      1.577      0.000      0.000      0.050
 P2   C25 #15    H252  25    1    5    0     111.536      2.050     -0.002     -0.003      0.350
 H252 C25 #15    P2     5    1   25    0     111.536      2.050     -0.001      0.000      0.050
 P2   C25 #15    H253  25    1    5    0     110.392      0.906     -0.002     -0.001      0.350
 H253 C25 #15    P2     5    1   25    0     110.392      0.906      0.000      0.000      0.050
 H251 C25 #15    H252   5    1    5    0     108.311     -0.525      0.000      0.000      0.115
 H252 C25 #15    H251   5    1    5    0     108.311     -0.525     -0.001      0.000      0.115
 H251 C25 #15    H253   5    1    5    0     106.948     -1.888      0.000      0.000      0.115
 H253 C25 #15    H251   5    1    5    0     106.948     -1.888      0.000      0.000      0.115
 H252 C25 #15    H253   5    1    5    0     108.435     -0.401     -0.001      0.000      0.115
 H253 C25 #15    H252   5    1    5    0     108.435     -0.401      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7536


 OPTIMOL-ANALYZE>  # out

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 P1   S3 #5      P2 #2      S2       25  15  25  72     0     -77.399     0.069   0.000   0.000   0.358
 P1   S3 #5      P2 #2      C21      25  15  25   1     0     157.536     0.110   0.000   0.000   0.358
 P1   S3 #5      P2 #2      C25      25  15  25   1     0      49.231     0.028   0.000   0.000   0.358
 P1   C11 #6     C12 #7     H121     25   1   1   5     0     -60.771     0.000   0.000   0.000   0.295
 P1   C11 #6     C12 #7     H122     25   1   1   5     0     179.188     0.000   0.000   0.000   0.295
 P1   C11 #6     C12 #7     H123     25   1   1   5     0      59.139     0.000   0.000   0.000   0.295
 P1   C11 #6     C13 #8     H131     25   1   1   5     0    -179.465     0.000   0.000   0.000   0.295
 P1   C11 #6     C13 #8     H132     25   1   1   5     0      60.693     0.000   0.000   0.000   0.295
 P1   C11 #6     C13 #8     H133     25   1   1   5     0     -59.598     0.000   0.000   0.000   0.295
 P1   C11 #6     C14 #9     H141     25   1   1   5     0      57.880     0.001   0.000   0.000   0.295
 P1   C11 #6     C14 #9     H142     25   1   1   5     0     -62.620     0.001   0.000   0.000   0.295
 P1   C11 #6     C14 #9     H143     25   1   1   5     0     177.830     0.001   0.000   0.000   0.295
 P2   S3 #5      P1 #1      S1       25  15  25  72     0     -77.397     0.069   0.000   0.000   0.358
 P2   S3 #5      P1 #1      C11      25  15  25   1     0     157.537     0.110   0.000   0.000   0.358
 P2   S3 #5      P1 #1      C15      25  15  25   1     0      49.230     0.028   0.000   0.000   0.358
 P2   C21 #11    C22 #12    H221     25   1   1   5     0      59.136     0.000   0.000   0.000   0.295
 P2   C21 #11    C22 #12    H222     25   1   1   5     0     -60.764     0.000   0.000   0.000   0.295
 P2   C21 #11    C22 #12    H223     25   1   1   5     0     179.185     0.000   0.000   0.000   0.295
 P2   C21 #11    C23 #13    H231     25   1   1   5     0    -179.466     0.000   0.000   0.000   0.295
 P2   C21 #11    C23 #13    H232     25   1   1   5     0     -59.597     0.000   0.000   0.000   0.295
 P2   C21 #11    C23 #13    H233     25   1   1   5     0      60.690     0.000   0.000   0.000   0.295
 P2   C21 #11    C24 #14    H241     25   1   1   5     0      57.869     0.001   0.000   0.000   0.295
 P2   C21 #11    C24 #14    H242     25   1   1   5     0     -62.625     0.001   0.000   0.000   0.295
 P2   C21 #11    C24 #14    H243     25   1   1   5     0     177.830     0.001   0.000   0.000   0.295
 S1   P1 #1      C11 #6     C12      72  25   1   1     0     -64.561     0.004   0.000   0.000   0.300
 S1   P1 #1      C11 #6     C13      72  25   1   1     0      54.899     0.005   0.000   0.000   0.300
 S1   P1 #1      C11 #6     C14      72  25   1   1     0     175.451     0.004   0.000   0.000   0.300
 S1   P1 #1      C15 #10    H151     72  25   1   5     0     -62.737     0.001   0.000   0.000   0.243
 S1   P1 #1      C15 #10    H152     72  25   1   5     0     176.339     0.002   0.000   0.000   0.243
 S1   P1 #1      C15 #10    H153     72  25   1   5     0      55.717     0.003   0.000   0.000   0.243
 S2   P2 #2      C21 #11    C22      72  25   1   1     0     -64.567     0.004   0.000   0.000   0.300
 S2   P2 #2      C21 #11    C23      72  25   1   1     0      54.894     0.005   0.000   0.000   0.300
 S2   P2 #2      C21 #11    C24      72  25   1   1     0     175.451     0.004   0.000   0.000   0.300
 S2   P2 #2      C25 #15    H251     72  25   1   5     0     -62.732     0.001   0.000   0.000   0.243
 S2   P2 #2      C25 #15    H252     72  25   1   5     0     176.343     0.002   0.000   0.000   0.243
 S2   P2 #2      C25 #15    H253     72  25   1   5     0      55.719     0.003   0.000   0.000   0.243
 S3   P1 #1      C11 #6     C12      15  25   1   1     0      63.322     0.002   0.000   0.000   0.300
 S3   P1 #1      C11 #6     C13      15  25   1   1     0    -177.218     0.002   0.000   0.000   0.300
 S3   P1 #1      C11 #6     C14      15  25   1   1     0     -56.666     0.002   0.000   0.000   0.300
 S3   P1 #1      C15 #10    H151     15  25   1   5     0     167.709     0.030   0.000   0.000   0.300
 S3   P1 #1      C15 #10    H152     15  25   1   5     0      46.784     0.035   0.000   0.000   0.300
 S3   P1 #1      C15 #10    H153     15  25   1   5     0     -73.838     0.038   0.000   0.000   0.300
 S3   P2 #2      C21 #11    C22      15  25   1   1     0      63.319     0.002   0.000   0.000   0.300
 S3   P2 #2      C21 #11    C23      15  25   1   1     0    -177.220     0.002   0.000   0.000   0.300
 S3   P2 #2      C21 #11    C24      15  25   1   1     0     -56.663     0.002   0.000   0.000   0.300
 S3   P2 #2      C25 #15    H251     15  25   1   5     0     167.708     0.030   0.000   0.000   0.300
 S3   P2 #2      C25 #15    H252     15  25   1   5     0      46.783     0.035   0.000   0.000   0.300
 S3   P2 #2      C25 #15    H253     15  25   1   5     0     -73.840     0.038   0.000   0.000   0.300
 C11  P1 #1      C15 #10    H151      1  25   1   5     0      57.517     0.109   0.000   0.152   0.235
 C11  P1 #1      C15 #10    H152      1  25   1   5     0     -63.407     0.123   0.000   0.152   0.235
 C11  P1 #1      C15 #10    H153      1  25   1   5     0     175.971     0.003   0.000   0.152   0.235
 C12  C11 #6     P1 #1      C15       1   1  25   1     0     175.553     0.002   0.000  -0.207   0.232
 C12  C11 #6     C13 #8     H131      1   1   1   5     0     -59.048     0.021   0.639  -0.630   0.264
 C12  C11 #6     C13 #8     H132      1   1   1   5     0    -178.891     0.000   0.639  -0.630   0.264
 C12  C11 #6     C13 #8     H133      1   1   1   5     0      60.818    -0.005   0.639  -0.630   0.264
 C12  C11 #6     C14 #9     H141      1   1   1   5     0     -62.966    -0.034   0.639  -0.630   0.264
 C12  C11 #6     C14 #9     H142      1   1   1   5     0     176.534     0.000   0.639  -0.630   0.264
 C12  C11 #6     C14 #9     H143      1   1   1   5     0      56.985     0.052   0.639  -0.630   0.264
 C13  C11 #6     P1 #1      C15       1   1  25   1     0     -64.988    -0.166   0.000  -0.207   0.232
 C13  C11 #6     C12 #7     H121      1   1   1   5     0     178.006     0.000   0.639  -0.630   0.264
 C13  C11 #6     C12 #7     H122      1   1   1   5     0      57.965     0.037   0.639  -0.630   0.264
 C13  C11 #6     C12 #7     H123      1   1   1   5     0     -62.084    -0.022   0.639  -0.630   0.264
 C13  C11 #6     C14 #9     H141      1   1   1   5     0    -179.824     0.000   0.639  -0.630   0.264
 C13  C11 #6     C14 #9     H142      1   1   1   5     0      59.676     0.011   0.639  -0.630   0.264
 C13  C11 #6     C14 #9     H143      1   1   1   5     0     -59.874     0.009   0.639  -0.630   0.264
 C14  C11 #6     P1 #1      C15       1   1  25   1     0      55.565    -0.138   0.000  -0.207   0.232
 C14  C11 #6     C12 #7     H121      1   1   1   5     0      61.212    -0.010   0.639  -0.630   0.264
 C14  C11 #6     C12 #7     H122      1   1   1   5     0     -58.829     0.024   0.639  -0.630   0.264
 C14  C11 #6     C12 #7     H123      1   1   1   5     0    -178.878     0.000   0.639  -0.630   0.264
 C14  C11 #6     C13 #8     H131      1   1   1   5     0      57.904     0.038   0.639  -0.630   0.264
 C14  C11 #6     C13 #8     H132      1   1   1   5     0     -61.939    -0.020   0.639  -0.630   0.264
 C14  C11 #6     C13 #8     H133      1   1   1   5     0     177.771     0.000   0.639  -0.630   0.264
 C21  P2 #2      C25 #15    H251      1  25   1   5     0      57.515     0.109   0.000   0.152   0.235
 C21  P2 #2      C25 #15    H252      1  25   1   5     0     -63.410     0.123   0.000   0.152   0.235
 C21  P2 #2      C25 #15    H253      1  25   1   5     0     175.967     0.003   0.000   0.152   0.235
 C22  C21 #11    P2 #2      C25       1   1  25   1     0     175.552     0.002   0.000  -0.207   0.232
 C22  C21 #11    C23 #13    H231      1   1   1   5     0     -59.043     0.021   0.639  -0.630   0.264
 C22  C21 #11    C23 #13    H232      1   1   1   5     0      60.826    -0.005   0.639  -0.630   0.264
 C22  C21 #11    C23 #13    H233      1   1   1   5     0    -178.887     0.000   0.639  -0.630   0.264
 C22  C21 #11    C24 #14    H241      1   1   1   5     0     -62.978    -0.034   0.639  -0.630   0.264
 C22  C21 #11    C24 #14    H242      1   1   1   5     0     176.529     0.000   0.639  -0.630   0.264
 C22  C21 #11    C24 #14    H243      1   1   1   5     0      56.983     0.052   0.639  -0.630   0.264
 C23  C21 #11    P2 #2      C25       1   1  25   1     0     -64.988    -0.166   0.000  -0.207   0.232
 C23  C21 #11    C22 #12    H221      1   1   1   5     0     -62.097    -0.022   0.639  -0.630   0.264
 C23  C21 #11    C22 #12    H222      1   1   1   5     0     178.003     0.000   0.639  -0.630   0.264
 C23  C21 #11    C22 #12    H223      1   1   1   5     0      57.953     0.037   0.639  -0.630   0.264
 C23  C21 #11    C24 #14    H241      1   1   1   5     0    -179.824     0.000   0.639  -0.630   0.264
 C23  C21 #11    C24 #14    H242      1   1   1   5     0      59.683     0.011   0.639  -0.630   0.264
 C23  C21 #11    C24 #14    H243      1   1   1   5     0     -59.863     0.009   0.639  -0.630   0.264
 C24  C21 #11    P2 #2      C25       1   1  25   1     0      55.569    -0.138   0.000  -0.207   0.232
 C24  C21 #11    C22 #12    H221      1   1   1   5     0    -178.880     0.000   0.639  -0.630   0.264
 C24  C21 #11    C22 #12    H222      1   1   1   5     0      61.221    -0.010   0.639  -0.630   0.264
 C24  C21 #11    C22 #12    H223      1   1   1   5     0     -58.830     0.024   0.639  -0.630   0.264
 C24  C21 #11    C23 #13    H231      1   1   1   5     0      57.895     0.038   0.639  -0.630   0.264
 C24  C21 #11    C23 #13    H232      1   1   1   5     0     177.764     0.000   0.639  -0.630   0.264
 C24  C21 #11    C23 #13    H233      1   1   1   5     0     -61.949    -0.020   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     0.7508


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -25.002    18.793    62.758   -43.966   -44.546     0.751

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S1 #3      P2 #2       4.289   -0.209    0.241   -0.449  -35.975  4.336  0.209 
 S2 #4      P1 #1       4.289   -0.209    0.241   -0.449  -35.975  4.336  0.209 
 S2 #4      S1 #3       5.509   -0.155    0.033   -0.188   27.405  4.695  0.268 
 C12 #7     S1 #3       3.634    0.364    1.166   -0.802    0.000  4.393  0.117 
 C12 #7     S3 #5       3.526    0.248    1.022   -0.774    0.000  4.180  0.128 
 C13 #8     S1 #3       3.554    0.568    1.494   -0.925    0.000  4.393  0.117 
 C13 #8     S3 #5       4.595   -0.100    0.037   -0.138    0.000  4.180  0.128 
 C14 #9     S1 #3       4.571   -0.110    0.070   -0.180    0.000  4.393  0.117 
 C14 #9     S3 #5       3.478    0.349    1.195   -0.846    0.000  4.180  0.128 
 C15 #10    P2 #2       3.601   -0.103    0.296   -0.400    0.000  3.842  0.131 
 C15 #10    S2 #4       3.643    0.344    1.133   -0.789    0.000  4.393  0.117 
 C15 #10    C12 #7      4.271   -0.056    0.024   -0.080    0.000  3.938  0.068 
 C15 #10    C13 #8      3.334    0.118    0.518   -0.400    0.000  3.938  0.068 
 C15 #10    C14 #9      3.235    0.245    0.732   -0.487    0.000  3.938  0.068 
 C22 #12    S2 #4       3.634    0.364    1.166   -0.802    0.000  4.393  0.117 
 C22 #12    S3 #5       3.526    0.248    1.022   -0.774    0.000  4.180  0.128 
 C23 #13    S2 #4       3.554    0.568    1.494   -0.925    0.000  4.393  0.117 
 C23 #13    S3 #5       4.595   -0.100    0.037   -0.138    0.000  4.180  0.128 
 C24 #14    S2 #4       4.571   -0.110    0.070   -0.180    0.000  4.393  0.117 
 C24 #14    S3 #5       3.479    0.349    1.195   -0.846    0.000  4.180  0.128 
 C25 #15    P1 #1       3.601   -0.103    0.296   -0.400    0.000  3.842  0.131 
 C25 #15    S1 #3       3.643    0.344    1.133   -0.789    0.000  4.393  0.117 
 C25 #15    C15 #10     3.888   -0.068    0.080   -0.147    0.000  3.938  0.068 
 C25 #15    C22 #12     4.271   -0.056    0.024   -0.080    0.000  3.938  0.068 
 C25 #15    C23 #13     3.334    0.118    0.518   -0.400    0.000  3.938  0.068 
 C25 #15    C24 #14     3.235    0.245    0.732   -0.487    0.000  3.938  0.068 
 H121 #16   P1 #1       3.027    0.021    0.305   -0.284    0.000  3.449  0.061 
 H121 #16   S1 #3       3.992   -0.034    0.067   -0.101    0.000  4.182  0.037 
 H121 #16   S3 #5       3.000    0.545    1.056   -0.512    0.000  3.929  0.044 
 H121 #16   C13 #8      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H121 #16   C14 #9      2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H122 #17   P1 #1       3.822   -0.046    0.016   -0.062    0.000  3.449  0.061 
 H122 #17   S1 #3       4.620   -0.029    0.010   -0.039    0.000  4.182  0.037 
 H122 #17   C13 #8      2.731    0.374    0.710   -0.336    0.000  3.599  0.028 
 H122 #17   C14 #9      2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H123 #18   P1 #1       3.010    0.031    0.325   -0.294    0.000  3.449  0.061 
 H123 #18   S1 #3       3.162    0.522    0.979   -0.457    0.000  4.182  0.037 
 H123 #18   S3 #5       3.910   -0.045    0.047   -0.092    0.000  3.929  0.044 
 H123 #18   C13 #8      2.765    0.314    0.623   -0.310    0.000  3.599  0.028 
 H123 #18   C14 #9      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H131 #19   P1 #1       3.837   -0.045    0.015   -0.060    0.000  3.449  0.061 
 H131 #19   S1 #3       4.564   -0.030    0.012   -0.042    0.000  4.182  0.037 
 H131 #19   C12 #7      2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H131 #19   C14 #9      2.725    0.385    0.725   -0.340    0.000  3.599  0.028 
 H131 #19   H122 #17    2.513    0.039    0.167   -0.128    0.000  2.970  0.022 
 H131 #19   H123 #18    3.110   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H132 #20   P1 #1       3.053    0.007    0.275   -0.268    0.000  3.449  0.061 
 H132 #20   S1 #3       3.852   -0.023    0.105   -0.128    0.000  4.182  0.037 
 H132 #20   C12 #7      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H132 #20   C14 #9      2.762    0.319    0.632   -0.312    0.000  3.599  0.028 
 H132 #20   C15 #10     2.900    0.147    0.375   -0.228    0.000  3.599  0.028 
 H133 #21   P1 #1       3.046    0.011    0.283   -0.272    0.000  3.449  0.061 
 H133 #21   S1 #3       3.083    0.724    1.262   -0.538    0.000  4.182  0.037 
 H133 #21   C12 #7      2.758    0.326    0.640   -0.315    0.000  3.599  0.028 
 H133 #21   C14 #9      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H133 #21   C15 #10     3.741   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H133 #21   H122 #17    3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H133 #21   H123 #18    2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H141 #22   P1 #1       3.044    0.012    0.285   -0.273    0.000  3.449  0.061 
 H141 #22   S3 #5       2.932    0.742    1.334   -0.593    0.000  3.929  0.044 
 H141 #22   C12 #7      2.780    0.291    0.590   -0.299    0.000  3.599  0.028 
 H141 #22   C13 #8      3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H141 #22   C15 #10     3.557   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H141 #22   H121 #16    2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H141 #22   H122 #17    3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H142 #23   P1 #1       3.082   -0.007    0.246   -0.252    0.000  3.449  0.061 
 H142 #23   S3 #5       3.870   -0.044    0.054   -0.098    0.000  3.929  0.044 
 H142 #23   C12 #7      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H142 #23   C13 #8      2.743    0.352    0.679   -0.326    0.000  3.599  0.028 
 H142 #23   C15 #10     2.802    0.259    0.544   -0.285    0.000  3.599  0.028 
 H142 #23   H131 #19    3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H142 #23   H132 #20    2.558    0.021    0.135   -0.114    0.000  2.970  0.022 
 H143 #24   P1 #1       3.842   -0.045    0.015   -0.060    0.000  3.449  0.061 
 H143 #24   C12 #7      2.722    0.391    0.733   -0.343    0.000  3.599  0.028 
 H143 #24   C13 #8      2.740    0.357    0.686   -0.328    0.000  3.599  0.028 
 H143 #24   H121 #16    3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H143 #24   H122 #17    2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H143 #24   H131 #19    2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H143 #24   H132 #20    3.115   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H151 #25   S1 #3       3.353    0.214    0.528   -0.314    0.000  4.182  0.037 
 H151 #25   S2 #4       4.624   -0.029    0.010   -0.039    0.000  4.182  0.037 
 H151 #25   S3 #5       4.143   -0.040    0.022   -0.063    0.000  3.929  0.044 
 H151 #25   C11 #6      3.042    0.052    0.219   -0.168    0.000  3.599  0.028 
 H151 #25   C13 #8      2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H151 #25   C14 #9      3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H151 #25   H132 #20    2.233    0.326    0.600   -0.274    0.000  2.970  0.022 
 H151 #25   H142 #23    2.924   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H152 #26   P2 #2       3.662   -0.054    0.028   -0.082    0.000  3.449  0.061 
 H152 #26   S1 #3       4.085   -0.037    0.050   -0.087    0.000  4.182  0.037 
 H152 #26   S2 #4       3.316    0.258    0.596   -0.337    0.000  4.182  0.037 
 H152 #26   S3 #5       3.224    0.164    0.486   -0.322    0.000  3.929  0.044 
 H152 #26   C11 #6      3.104    0.026    0.174   -0.147    0.000  3.599  0.028 
 H152 #26   C13 #8      3.710   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H152 #26   C14 #9      2.896    0.150    0.380   -0.230    0.000  3.599  0.028 
 H152 #26   H141 #22    3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H152 #26   H142 #23    2.251    0.291    0.551   -0.260    0.000  2.970  0.022 
 H153 #27   P2 #2       3.237   -0.049    0.135   -0.183    0.000  3.449  0.061 
 H153 #27   S1 #3       3.283    0.303    0.662   -0.359    0.000  4.182  0.037 
 H153 #27   S2 #4       3.142    0.570    1.046   -0.477    0.000  4.182  0.037 
 H153 #27   S3 #5       3.457    0.012    0.217   -0.205    0.000  3.929  0.044 
 H153 #27   C11 #6      3.879   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H153 #27   C25 #15     3.225   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H221 #28   P2 #2       3.011    0.031    0.325   -0.294    0.000  3.449  0.061 
 H221 #28   S2 #4       3.162    0.522    0.979   -0.457    0.000  4.182  0.037 
 H221 #28   S3 #5       3.910   -0.045    0.047   -0.092    0.000  3.929  0.044 
 H221 #28   C23 #13     2.765    0.314    0.623   -0.310    0.000  3.599  0.028 
 H221 #28   C24 #14     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H222 #29   P2 #2       3.027    0.021    0.305   -0.284    0.000  3.449  0.061 
 H222 #29   S2 #4       3.992   -0.034    0.067   -0.101    0.000  4.182  0.037 
 H222 #29   S3 #5       3.000    0.545    1.056   -0.511    0.000  3.929  0.044 
 H222 #29   C23 #13     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H222 #29   C24 #14     2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H223 #30   P2 #2       3.822   -0.046    0.016   -0.062    0.000  3.449  0.061 
 H223 #30   S2 #4       4.620   -0.029    0.010   -0.039    0.000  4.182  0.037 
 H223 #30   C23 #13     2.731    0.374    0.710   -0.336    0.000  3.599  0.028 
 H223 #30   C24 #14     2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H231 #31   P2 #2       3.837   -0.045    0.015   -0.060    0.000  3.449  0.061 
 H231 #31   S2 #4       4.564   -0.030    0.012   -0.042    0.000  4.182  0.037 
 H231 #31   C22 #12     2.738    0.361    0.692   -0.330    0.000  3.599  0.028 
 H231 #31   C24 #14     2.725    0.385    0.726   -0.340    0.000  3.599  0.028 
 H231 #31   H221 #28    3.110   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H231 #31   H223 #30    2.513    0.039    0.167   -0.128    0.000  2.970  0.022 
 H232 #32   P2 #2       3.046    0.011    0.283   -0.272    0.000  3.449  0.061 
 H232 #32   S2 #4       3.083    0.724    1.262   -0.538    0.000  4.182  0.037 
 H232 #32   C22 #12     2.758    0.326    0.641   -0.315    0.000  3.599  0.028 
 H232 #32   C24 #14     3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H232 #32   C25 #15     3.741   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H232 #32   H221 #28    2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H232 #32   H223 #30    3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H233 #33   P2 #2       3.054    0.007    0.274   -0.268    0.000  3.449  0.061 
 H233 #33   S2 #4       3.852   -0.023    0.105   -0.128    0.000  4.182  0.037 
 H233 #33   C22 #12     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H233 #33   C24 #14     2.762    0.319    0.632   -0.312    0.000  3.599  0.028 
 H233 #33   C25 #15     2.900    0.147    0.375   -0.228    0.000  3.599  0.028 
 H241 #34   P2 #2       3.044    0.012    0.285   -0.273    0.000  3.449  0.061 
 H241 #34   S3 #5       2.932    0.742    1.334   -0.593    0.000  3.929  0.044 
 H241 #34   C22 #12     2.780    0.291    0.590   -0.299    0.000  3.599  0.028 
 H241 #34   C23 #13     3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H241 #34   C25 #15     3.556   -0.028    0.033   -0.061    0.000  3.599  0.028 
 H241 #34   H222 #29    2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H241 #34   H223 #30    3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H242 #35   P2 #2       3.082   -0.007    0.246   -0.252    0.000  3.449  0.061 
 H242 #35   S3 #5       3.870   -0.044    0.054   -0.098    0.000  3.929  0.044 
 H242 #35   C22 #12     3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H242 #35   C23 #13     2.743    0.352    0.679   -0.326    0.000  3.599  0.028 
 H242 #35   C25 #15     2.802    0.259    0.544   -0.285    0.000  3.599  0.028 
 H242 #35   H231 #31    3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H242 #35   H233 #33    2.558    0.021    0.135   -0.114    0.000  2.970  0.022 
 H243 #36   P2 #2       3.842   -0.045    0.015   -0.060    0.000  3.449  0.061 
 H243 #36   C22 #12     2.722    0.391    0.733   -0.343    0.000  3.599  0.028 
 H243 #36   C23 #13     2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H243 #36   H222 #29    3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H243 #36   H223 #30    2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H243 #36   H231 #31    2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H243 #36   H233 #33    3.115   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H251 #37   S1 #3       4.624   -0.029    0.010   -0.039    0.000  4.182  0.037 
 H251 #37   S2 #4       3.353    0.214    0.528   -0.314    0.000  4.182  0.037 
 H251 #37   S3 #5       4.143   -0.040    0.022   -0.063    0.000  3.929  0.044 
 H251 #37   C21 #11     3.042    0.052    0.219   -0.168    0.000  3.599  0.028 
 H251 #37   C23 #13     2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H251 #37   C24 #14     3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H251 #37   H233 #33    2.233    0.326    0.600   -0.274    0.000  2.970  0.022 
 H251 #37   H242 #35    2.924   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H252 #38   P1 #1       3.662   -0.054    0.028   -0.082    0.000  3.449  0.061 
 H252 #38   S1 #3       3.316    0.258    0.596   -0.337    0.000  4.182  0.037 
 H252 #38   S2 #4       4.085   -0.037    0.050   -0.087    0.000  4.182  0.037 
 H252 #38   S3 #5       3.224    0.164    0.486   -0.322    0.000  3.929  0.044 
 H252 #38   C21 #11     3.103    0.026    0.174   -0.147    0.000  3.599  0.028 
 H252 #38   C23 #13     3.710   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H252 #38   C24 #14     2.896    0.150    0.380   -0.230    0.000  3.599  0.028 
 H252 #38   H241 #34    3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H252 #38   H242 #35    2.251    0.292    0.551   -0.260    0.000  2.970  0.022 
 H253 #39   P1 #1       3.238   -0.049    0.135   -0.183    0.000  3.449  0.061 
 H253 #39   S1 #3       3.142    0.570    1.046   -0.477    0.000  4.182  0.037 
 H253 #39   S2 #4       3.283    0.303    0.662   -0.359    0.000  4.182  0.037 
 H253 #39   S3 #5       3.457    0.012    0.217   -0.205    0.000  3.929  0.044 
 H253 #39   C15 #10     3.225   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H253 #39   C21 #11     3.879   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H253 #39   H153 #27    2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  5-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 981051406          

 
 
 New Structure Name/Conformational Index: BUYTIY10

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          19
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5B    C2 #2       C5B    C3 #3       C5A    N4 #4       NPYL
 N5 #5       NC=C   C6 #6       C=C    C7 #7       C=C    C8 #8       C5A 
 C9 #9       CSP    N9 #10      NSP    C1_ #11     CR     C2_ #12     CR  
 O2_ #13     OR     C3_ #14     CR     O3_ #15     OR     C4_ #16     CR  
 C5_ #17     CR     O5_ #18     OR     O1_ #19     OR     H2 #20      HC  
 H3 #21      HC     H6 #22      HC     H1_ #23     HC     H2_ #24     HC  
 H21 #25     HOR    H3_ #26     HC     H31 #27     HOR    H4_ #28     HC  
 H51_ #29    HC     H52_ #30    HC     H5_ #31     HOR 
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        66    C2 #2        64    C3 #3        63    N4 #4        39
 N5 #5        40    C6 #6         2    C7 #7         2    C8 #8        63
 C9 #9         4    N9 #10       42    C1_ #11       1    C2_ #12       1
 O2_ #13       6    C3_ #14       1    O3_ #15       6    C4_ #16       1
 C5_ #17       1    O5_ #18       6    O1_ #19       6    H2 #20        5
 H3 #21        5    H6 #22        5    H1_ #23       5    H2_ #24       5
 H21 #25      21    H3_ #26       5    H31 #27      21    H4_ #28       5
 H51_ #29      5    H52_ #30      5    H5_ #31      21
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N9 #10     0.000    C1_ #11    0.000    C2_ #12    0.000
 O2_ #13    0.000    C3_ #14    0.000    O3_ #15    0.000    C4_ #16    0.000
 C5_ #17    0.000    O5_ #18    0.000    O1_ #19    0.000    H2 #20     0.000
 H3 #21     0.000    H6 #22     0.000    H1_ #23    0.000    H2_ #24    0.000
 H21 #25    0.000    H3_ #26    0.000    H31 #27    0.000    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H5_ #31    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.565    C2 #2      0.077    C3 #3     -0.302    N4 #4      0.463
 N5 #5     -0.629    C6 #6     -0.050    C7 #7      0.110    C8 #8      0.142
 C9 #9      0.492    N9 #10    -0.557    C1_ #11    0.649    C2_ #12    0.280
 O2_ #13   -0.680    C3_ #14    0.280    O3_ #15   -0.680    C4_ #16    0.280
 C5_ #17    0.280    O5_ #18   -0.680    O1_ #19   -0.560    H2 #20     0.150
 H3 #21     0.150    H6 #22     0.150    H1_ #23    0.000    H2_ #24    0.000
 H21 #25    0.400    H3_ #26    0.000    H31 #27    0.400    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H5_ #31    0.400
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    122.43530
 
 Bond Stretching          2.47425
 Angle Bending           33.51673
 Out-of-Plane Bending    -0.47483
 Stretch-Bend            -0.73872
 Bond Torsion
     Rotatable Bonds      2.43430
     Ring Bonds          14.84026
     Total Torsion       17.27456
 Nonbonded
     vdW Repulsion       39.43667
     vdW Attraction     -29.63993
     Net vdW              9.79674
 Electrostatic           60.58657
 
     RMS gradient =  3.53E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         66   64     0      1.387    1.369    0.018     0.096     4.456
 N1 #1      C8 #8         66   63     0      1.310    1.313   -0.003     0.007     8.326
 C2 #2      C3 #3         64   63     0      1.386    1.377    0.009     0.041     7.118
 C2 #2      H2 #20        64    5     0      1.084    1.080    0.004     0.005     5.506
 C3 #3      N4 #4         63   39     0      1.352    1.364   -0.012     0.063     6.301
 C3 #3      H3 #21        63    5     0      1.079    1.080   -0.001     0.000     5.531
 N4 #4      N5 #5         39   40     0      1.381    1.367    0.014     0.059     4.101
 N4 #4      C8 #8         39   63     0      1.369    1.364    0.005     0.011     6.301
 N5 #5      C6 #6         40    2     0      1.405    1.370    0.035     0.501     6.110
 N5 #5      C1_ #11       40    1     0      1.456    1.446    0.010     0.036     4.922
 C6 #6      C7 #7          2    2     0      1.354    1.333    0.021     0.278     9.505
 C6 #6      H6 #22         2    5     0      1.084    1.083    0.001     0.000     5.170
 C7 #7      C8 #8          2   63     1      1.415    1.400    0.015     0.089     6.030
 C7 #7      C9 #9          2    4     1      1.410    1.415   -0.005     0.012     5.657
 C9 #9      N9 #10         4   42     0      1.161    1.160    0.001     0.001    16.582
 C1_ #11    C2_ #12        1    1     0      1.543    1.508    0.035     0.356     4.258
 C1_ #11    O1_ #19        1    6     0      1.438    1.418    0.020     0.143     5.047
 C1_ #11    H1_ #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C2_ #12    O2_ #13        1    6     0      1.445    1.418    0.027     0.247     5.047
 C2_ #12    C3_ #14        1    1     0      1.518    1.508    0.010     0.029     4.258
 C2_ #12    H2_ #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 O2_ #13    H21 #25        6   21     0      0.975    0.972    0.003     0.005     7.794
 C3_ #14    O3_ #15        1    6     0      1.425    1.418    0.007     0.018     5.047
 C3_ #14    C4_ #16        1    1     0      1.523    1.508    0.015     0.065     4.258
 C3_ #14    H3_ #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 O3_ #15    H31 #27        6   21     0      0.980    0.972    0.008     0.037     7.794
 C4_ #16    C5_ #17        1    1     0      1.529    1.508    0.021     0.133     4.258
 C4_ #16    O1_ #19        1    6     0      1.441    1.418    0.023     0.187     5.047
 C4_ #16    H4_ #28        1    5     0      1.097    1.093    0.004     0.007     4.766
 C5_ #17    O5_ #18        1    6     0      1.428    1.418    0.010     0.038     5.047
 C5_ #17    H51_ #29       1    5     0      1.094    1.093    0.001     0.001     4.766
 C5_ #17    H52_ #30       1    5     0      1.095    1.093    0.002     0.001     4.766
 O5_ #18    H5_ #31        6   21     0      0.974    0.972    0.002     0.001     7.794

      TOTAL BOND STRAIN ENERGY =     2.4742


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8    64   66   63    0     103.883    103.779      0.104      0.000      1.206
 N1   C2 #2      C3    66   64   63    0     111.899    111.621      0.278      0.002      1.038
 N1   C2 #2      H2    66   64    5    0     120.579    120.478      0.101      0.000      0.699
 C3   C2 #2      H2    63   64    5    0     127.517    126.170      1.347      0.020      0.501
 C2   C3 #3      N4    64   63   39    0     103.355    107.255     -3.900      0.278      0.813
 C2   C3 #3      H3    64   63    5    0     132.645    131.721      0.925      0.011      0.577
 N4   C3 #3      H3    39   63    5    0     123.990    121.127      2.863      0.109      0.617
 C3   N4 #4      N5    63   39   40    0     137.534    126.832     10.702      2.286      0.984
 C3   N4 #4      C8    63   39   63    0     109.168    109.599     -0.431      0.005      1.152
 N5   N4 #4      C8    40   39   63    0     113.182    126.832    -13.650      4.403      0.984
 N4   N5 #5      C6    39   40    2    0     102.049    115.106    -13.057      4.861      1.192
 N4   N5 #5      C1_   39   40    1    0     117.079    110.622      6.457      1.095      1.254
 C6   N5 #5      C1_    2   40    1    0     124.927    118.873      6.054      0.768      0.998
 N5   C6 #6      C7    40    2    2    0     112.672    126.830    -14.158      3.732      0.773
 N5   C6 #6      H6    40    2    5    0     119.084    112.322      6.762      0.542      0.568
 C7   C6 #6      H6     2    2    5    0     128.233    121.004      7.229      0.582      0.535
 C6   C7 #7      C8     2    2   63    1     106.404    118.277    -11.873      3.172      0.948
 C6   C7 #7      C9     2    2    4    1     126.075    121.053      5.022      0.481      0.902
 C8   C7 #7      C9    63    2    4    2     127.471    122.442      5.029      0.460      0.860
 N1   C8 #8      N4    66   63   39    0     111.614    110.865      0.749      0.012      1.012
 N1   C8 #8      C7    66   63    2    1     142.738    132.383     10.355      1.806      0.828
 N4   C8 #8      C7    39   63    2    1     105.643    117.864    -12.221      3.650      1.027
 C7   C9 #9      N9     2    4   42    1     178.263    180.000     -1.737      0.031      0.474
 N5   C1_ #11    C2_   40    1    1    0     114.355    108.678      5.677      0.767      1.130
 N5   C1_ #11    O1_   40    1    6    0     109.721    110.779     -1.058      0.034      1.371
 N5   C1_ #11    H1_   40    1    5    0     108.741    109.870     -1.129      0.020      0.719
 C2_  C1_ #11    O1_    1    1    6    0     107.733    108.133     -0.400      0.003      0.992
 C2_  C1_ #11    H1_    1    1    5    0     109.984    110.549     -0.565      0.004      0.636
 O1_  C1_ #11    H1_    6    1    5    0     105.976    108.577     -2.601      0.118      0.781
 C1_  C2_ #12    O2_    1    1    6    0     111.714    108.133      3.581      0.272      0.992
 C1_  C2_ #12    C3_    1    1    1    0     102.649    109.608     -6.959      0.947      0.851
 C1_  C2_ #12    H2_    1    1    5    0     115.154    110.549      4.605      0.286      0.636
 O2_  C2_ #12    C3_    6    1    1    0     108.177    108.133      0.044      0.000      0.992
 O2_  C2_ #12    H2_    6    1    5    0     106.814    108.577     -1.763      0.054      0.781
 C3_  C2_ #12    H2_    1    1    5    0     112.213    110.549      1.664      0.038      0.636
 C2_  O2_ #13    H21    1    6   21    0     107.315    106.503      0.812      0.011      0.793
 C2_  C3_ #14    O3_    1    1    6    0     111.786    108.133      3.653      0.283      0.992
 C2_  C3_ #14    C4_    1    1    1    0     102.027    109.608     -7.581      1.129      0.851
 C2_  C3_ #14    H3_    1    1    5    0     109.905    110.549     -0.644      0.006      0.636
 O3_  C3_ #14    C4_    6    1    1    0     112.481    108.133      4.348      0.399      0.992
 O3_  C3_ #14    H3_    6    1    5    0     108.735    108.577      0.158      0.000      0.781
 C4_  C3_ #14    H3_    1    1    5    0     111.804    110.549      1.255      0.022      0.636
 C3_  O3_ #15    H31    1    6   21    0     105.483    106.503     -1.020      0.018      0.793
 C3_  C4_ #16    C5_    1    1    1    0     113.452    109.608      3.844      0.268      0.851
 C3_  C4_ #16    O1_    1    1    6    0     106.635    108.133     -1.498      0.049      0.992
 C3_  C4_ #16    H4_    1    1    5    0     110.692    110.549      0.143      0.000      0.636
 C5_  C4_ #16    O1_    1    1    6    0     110.275    108.133      2.142      0.098      0.992
 C5_  C4_ #16    H4_    1    1    5    0     108.251    110.549     -2.298      0.075      0.636
 O1_  C4_ #16    H4_    6    1    5    0     107.373    108.577     -1.204      0.025      0.781
 C4_  C5_ #17    O5_    1    1    6    0     111.208    108.133      3.075      0.201      0.992
 C4_  C5_ #17    H51_   1    1    5    0     110.599    110.549      0.050      0.000      0.636
 C4_  C5_ #17    H52_   1    1    5    0     110.032    110.549     -0.517      0.004      0.636
 O5_  C5_ #17    H51_   6    1    5    0     108.212    108.577     -0.365      0.002      0.781
 O5_  C5_ #17    H52_   6    1    5    0     107.434    108.577     -1.143      0.023      0.781
 H51_ C5_ #17    H52_   5    1    5    0     109.270    108.836      0.434      0.002      0.516
 C5_  O5_ #18    H5_    1    6   21    0     106.649    106.503      0.146      0.000      0.793
 C1_  O1_ #19    C4_    1    6    1    0     108.317    106.926      1.391      0.050      1.197

     TOTAL ANGLE STRAIN ENERGY =    33.5167


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8    64   66   63    0     103.883      0.104      0.018     -0.001     -0.173
 C8   N1 #1      C2    63   66   64    0     103.883      0.104     -0.003      0.000      0.213
 N1   C2 #2      C3    66   64   63    0     111.899      0.278      0.018      0.001      0.078
 C3   C2 #2      N1    63   64   66    0     111.899      0.278      0.009      0.001      0.171
 N1   C2 #2      H2    66   64    5    0     120.579      0.101      0.018      0.002      0.452
 H2   C2 #2      N1     5   64   66    0     120.579      0.101      0.004      0.000      0.113
 C3   C2 #2      H2    63   64    5    0     127.517      1.347      0.009      0.011      0.345
 H2   C2 #2      C3     5   64   63    0     127.517      1.347      0.004      0.001      0.086
 C2   C3 #3      N4    64   63   39    0     103.355     -3.900      0.009     -0.036      0.409
 N4   C3 #3      C2    39   63   64    0     103.355     -3.900     -0.012      0.048      0.422
 C2   C3 #3      H3    64   63    5    0     132.645      0.925      0.009      0.008      0.370
 H3   C3 #3      C2     5   63   64    0     132.645      0.925     -0.001      0.000      0.055
 N4   C3 #3      H3    39   63    5    0     123.990      2.863     -0.012     -0.055      0.654
 H3   C3 #3      N4     5   63   39    0     123.990      2.863     -0.001      0.000      0.009
 C3   N4 #4      N5    63   39   40    0     137.534     10.702     -0.012     -0.094      0.300
 N5   N4 #4      C3    40   39   63    0     137.534     10.702      0.014      0.115      0.300
 C3   N4 #4      C8    63   39   63    0     109.168     -0.431     -0.012      0.006      0.469
 C8   N4 #4      C3    63   39   63    0     109.168     -0.431      0.005     -0.003      0.469
 N5   N4 #4      C8    40   39   63    0     113.182    -13.650      0.014     -0.147      0.300
 C8   N4 #4      N5    63   39   40    0     113.182    -13.650      0.005     -0.052      0.300
 N4   N5 #5      C6    39   40    2    0     102.049    -13.057      0.014     -0.141      0.300
 C6   N5 #5      N4     2   40   39    0     102.049    -13.057      0.035     -0.344      0.300
 N4   N5 #5      C1_   39   40    1    0     117.079      6.457      0.014      0.070      0.300
 C1_  N5 #5      N4     1   40   39    0     117.079      6.457      0.010      0.050      0.300
 C6   N5 #5      C1_    2   40    1    0     124.927      6.054      0.035      0.159      0.300
 C1_  N5 #5      C6     1   40    2    0     124.927      6.054      0.010      0.047      0.300
 N5   C6 #6      C7    40    2    2    0     112.672    -14.158      0.035     -0.485      0.390
 C7   C6 #6      N5     2    2   40    0     112.672    -14.158      0.021     -0.211      0.289
 N5   C6 #6      H6    40    2    5    0     119.084      6.762      0.035      0.275      0.463
 H6   C6 #6      N5     5    2   40    0     119.084      6.762      0.001      0.001      0.070
 C7   C6 #6      H6     2    2    5    0     128.233      7.229      0.021      0.077      0.207
 H6   C6 #6      C7     5    2    2    0     128.233      7.229      0.001      0.003      0.157
 C6   C7 #7      C8     2    2   63    2     106.404    -11.873      0.021     -0.184      0.300
 C8   C7 #7      C6    63    2    2    2     106.404    -11.873      0.015     -0.130      0.300
 C6   C7 #7      C9     2    2    4    2     126.075      5.022      0.021      0.078      0.300
 C9   C7 #7      C6     4    2    2    2     126.075      5.022     -0.005     -0.020      0.300
 C8   C7 #7      C9    63    2    4    3     127.471      5.029      0.015      0.055      0.300
 C9   C7 #7      C8     4    2   63    3     127.471      5.029     -0.005     -0.020      0.300
 N1   C8 #8      N4    66   63   39    0     111.614      0.749     -0.003     -0.003      0.525
 N4   C8 #8      N1    39   63   66    0     111.614      0.749      0.005      0.004      0.436
 N1   C8 #8      C7    66   63    2    1     142.738     10.355     -0.003     -0.027      0.300
 C7   C8 #8      N1     2   63   66    1     142.738     10.355      0.015      0.114      0.300
 N4   C8 #8      C7    39   63    2    1     105.643    -12.221      0.005     -0.046      0.300
 C7   C8 #8      N4     2   63   39    1     105.643    -12.221      0.015     -0.134      0.300
 N5   C1_ #11    C2_   40    1    1    0     114.355      5.677      0.010      0.044      0.300
 C2_  C1_ #11    N5     1    1   40    0     114.355      5.677      0.035      0.151      0.300
 N5   C1_ #11    O1_   40    1    6    0     109.721     -1.058      0.010     -0.008      0.300
 O1_  C1_ #11    N5     6    1   40    0     109.721     -1.058      0.020     -0.016      0.300
 N5   C1_ #11    H1_   40    1    5    0     108.741     -1.129      0.010     -0.010      0.335
 H1_  C1_ #11    N5     5    1   40    0     108.741     -1.129      0.004      0.000      0.023
 C2_  C1_ #11    O1_    1    1    6    0     107.733     -0.400      0.035     -0.006      0.173
 O1_  C1_ #11    C2_    6    1    1    0     107.733     -0.400      0.020     -0.009      0.417
 C2_  C1_ #11    H1_    1    1    5    0     109.984     -0.565      0.035     -0.011      0.227
 H1_  C1_ #11    C2_    5    1    1    0     109.984     -0.565      0.004      0.000      0.070
 O1_  C1_ #11    H1_    6    1    5    0     105.976     -2.601      0.020     -0.058      0.436
 H1_  C1_ #11    O1_    5    1    6    0     105.976     -2.601      0.004      0.000      0.013
 C1_  C2_ #12    O2_    1    1    6    0     111.714      3.581      0.035      0.055      0.173
 O2_  C2_ #12    C1_    6    1    1    0     111.714      3.581      0.027      0.100      0.417
 C1_  C2_ #12    C3_    1    1    1    0     102.649     -6.959      0.035     -0.127      0.206
 C3_  C2_ #12    C1_    1    1    1    0     102.649     -6.959      0.010     -0.036      0.206
 C1_  C2_ #12    H2_    1    1    5    0     115.154      4.605      0.035      0.093      0.227
 H2_  C2_ #12    C1_    5    1    1    0     115.154      4.605      0.001      0.001      0.070
 O2_  C2_ #12    C3_    6    1    1    0     108.177      0.044      0.027      0.001      0.417
 C3_  C2_ #12    O2_    1    1    6    0     108.177      0.044      0.010      0.000      0.173
 O2_  C2_ #12    H2_    6    1    5    0     106.814     -1.763      0.027     -0.052      0.436
 H2_  C2_ #12    O2_    5    1    6    0     106.814     -1.763      0.001      0.000      0.013
 C3_  C2_ #12    H2_    1    1    5    0     112.213      1.664      0.010      0.009      0.227
 H2_  C2_ #12    C3_    5    1    1    0     112.213      1.664      0.001      0.000      0.070
 C2_  O2_ #13    H21    1    6   21    0     107.315      0.812      0.027      0.014      0.256
 H21  O2_ #13    C2_   21    6    1    0     107.315      0.812      0.003      0.001      0.143
 C2_  C3_ #14    O3_    1    1    6    0     111.786      3.653      0.010      0.016      0.173
 O3_  C3_ #14    C2_    6    1    1    0     111.786      3.653      0.007      0.027      0.417
 C2_  C3_ #14    C4_    1    1    1    0     102.027     -7.581      0.010     -0.039      0.206
 C4_  C3_ #14    C2_    1    1    1    0     102.027     -7.581      0.015     -0.058      0.206
 C2_  C3_ #14    H3_    1    1    5    0     109.905     -0.644      0.010     -0.004      0.227
 H3_  C3_ #14    C2_    5    1    1    0     109.905     -0.644      0.002      0.000      0.070
 O3_  C3_ #14    C4_    6    1    1    0     112.481      4.348      0.007      0.033      0.417
 C4_  C3_ #14    O3_    1    1    6    0     112.481      4.348      0.015      0.028      0.173
 O3_  C3_ #14    H3_    6    1    5    0     108.735      0.158      0.007      0.001      0.436
 H3_  C3_ #14    O3_    5    1    6    0     108.735      0.158      0.002      0.000      0.013
 C4_  C3_ #14    H3_    1    1    5    0     111.804      1.255      0.015      0.011      0.227
 H3_  C3_ #14    C4_    5    1    1    0     111.804      1.255      0.002      0.000      0.070
 C3_  O3_ #15    H31    1    6   21    0     105.483     -1.020      0.007     -0.005      0.256
 H31  O3_ #15    C3_   21    6    1    0     105.483     -1.020      0.008     -0.003      0.143
 C3_  C4_ #16    C5_    1    1    1    0     113.452      3.844      0.015      0.029      0.206
 C5_  C4_ #16    C3_    1    1    1    0     113.452      3.844      0.021      0.042      0.206
 C3_  C4_ #16    O1_    1    1    6    0     106.635     -1.498      0.015     -0.010      0.173
 O1_  C4_ #16    C3_    6    1    1    0     106.635     -1.498      0.023     -0.036      0.417
 C3_  C4_ #16    H4_    1    1    5    0     110.692      0.143      0.015      0.001      0.227
 H4_  C4_ #16    C3_    5    1    1    0     110.692      0.143      0.004      0.000      0.070
 C5_  C4_ #16    O1_    1    1    6    0     110.275      2.142      0.021      0.020      0.173
 O1_  C4_ #16    C5_    6    1    1    0     110.275      2.142      0.023      0.052      0.417
 C5_  C4_ #16    H4_    1    1    5    0     108.251     -2.298      0.021     -0.028      0.227
 H4_  C4_ #16    C5_    5    1    1    0     108.251     -2.298      0.004     -0.002      0.070
 O1_  C4_ #16    H4_    6    1    5    0     107.373     -1.204      0.023     -0.031      0.436
 H4_  C4_ #16    O1_    5    1    6    0     107.373     -1.204      0.004      0.000      0.013
 C4_  C5_ #17    O5_    1    1    6    0     111.208      3.075      0.021      0.028      0.173
 O5_  C5_ #17    C4_    6    1    1    0     111.208      3.075      0.010      0.033      0.417
 C4_  C5_ #17    H51_   1    1    5    0     110.599      0.050      0.021      0.001      0.227
 H51_ C5_ #17    C4_    5    1    1    0     110.599      0.050      0.001      0.000      0.070
 C4_  C5_ #17    H52_   1    1    5    0     110.032     -0.517      0.021     -0.006      0.227
 H52_ C5_ #17    C4_    5    1    1    0     110.032     -0.517      0.002      0.000      0.070
 O5_  C5_ #17    H51_   6    1    5    0     108.212     -0.365      0.010     -0.004      0.436
 H51_ C5_ #17    O5_    5    1    6    0     108.212     -0.365      0.001      0.000      0.013
 O5_  C5_ #17    H52_   6    1    5    0     107.434     -1.143      0.010     -0.013      0.436
 H52_ C5_ #17    O5_    5    1    6    0     107.434     -1.143      0.002      0.000      0.013
 H51_ C5_ #17    H52_   5    1    5    0     109.270      0.434      0.001      0.000      0.115
 H52_ C5_ #17    H51_   5    1    5    0     109.270      0.434      0.002      0.000      0.115
 C5_  O5_ #18    H5_    1    6   21    0     106.649      0.146      0.010      0.001      0.256
 H5_  O5_ #18    C5_   21    6    1    0     106.649      0.146      0.002      0.000      0.143
 C1_  O1_ #19    C4_    1    6    1    0     108.317      1.391      0.020      0.022      0.309
 C4_  O1_ #19    C1_    1    6    1    0     108.317      1.391      0.023      0.025      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7387


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 N1   C2   C3   H2 #20        66 64 63  5        -0.615       0.000      0.043
 N1   C2   H2   C3 #3         66 64  5 63         0.663       0.000      0.043
 C3   C2   H2   N1 #1         63 64  5 66        -0.720       0.000      0.043
 C2   C3   N4   H3 #21        64 63 39  5        -0.811       0.000      0.019
 C2   C3   H3   N4 #4         64 63  5 39         1.072       0.000      0.019
 N4   C3   H3   C2 #2         39 63  5 64        -0.951       0.000      0.019
 C3   N4   N5   C8 #8         63 39 40 63         4.151       0.008      0.020
 C3   N4   C8   N5 #5         63 39 63 40        -2.966       0.004      0.020
 N5   N4   C8   C3 #3         40 39 63 63         3.047       0.004      0.020
 N4   N5   C6   C1_ #11       39 40  2  1        34.869      -0.133     -0.005
 N4   N5   C1_  C6 #6         39 40  1  2       -38.898      -0.166     -0.005
 C6   N5   C1_  N4 #4          2 40  1 39        42.995      -0.203     -0.005
 N5   C6   C7   H6 #22        40  2  2  5         0.951       0.000      0.012
 N5   C6   H6   C7 #7         40  2  5  2        -1.004       0.000      0.012
 C7   C6   H6   N5 #5          2  2  5 40         1.117       0.000      0.012
 C6   C7   C8   C9 #9          2  2 63  4         1.955       0.002      0.020
 C6   C7   C9   C8 #8          2  2  4 63        -2.321       0.002      0.020
 C8   C7   C9   C6 #6         63  2  4  2         2.364       0.002      0.020
 N1   C8   N4   C7 #7         66 63 39  2        -0.605       0.000      0.050
 N1   C8   C7   N4 #4         66 63  2 39         0.930       0.001      0.050
 N4   C8   C7   N1 #1         39 63  2 66        -0.584       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4748


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      N4       66  64  63  39     0      -0.879     0.002   0.000   7.000   0.000
 N1   C2 #2      C3 #3      H3       66  64  63   5     0     178.019     0.008   0.000   7.000   0.000
 N1   C8 #8      N4 #4      C3       66  63  39  63     0      -3.117     0.012   0.000   4.000   0.000
 N1   C8 #8      N4 #4      N5       66  63  39  40     0    -179.890     0.000   0.000   4.000   0.000
 N1   C8 #8      C7 #7      C6       66  63   2   2     1    -178.292     0.002   0.000   1.800   0.000
 N1   C8 #8      C7 #7      C9       66  63   2   4     1      -0.756     0.000   0.000   1.800   0.000
 C2   N1 #1      C8 #8      N4       64  66  63  39     0       2.389     0.012   0.000   7.000   0.000
 C2   N1 #1      C8 #8      C7       64  66  63   2     0    -178.611     0.004   0.000   7.000   0.000
 C2   C3 #3      N4 #4      N5       64  63  39  40     0     177.896     0.005   0.000   4.000   0.000
 C2   C3 #3      N4 #4      C8       64  63  39  63     0       2.291     0.006   0.000   4.000   0.000
 C3   C2 #2      N1 #1      C8       63  64  66  63     0      -0.912     0.002   0.000   7.000   0.000
 C3   N4 #4      N5 #5      C6       63  39  40   2     0    -177.304     0.000   0.000   0.000   0.000
 C3   N4 #4      N5 #5      C1_      63  39  40   1     0      42.644     0.000   0.000   0.000   0.000
 C3   N4 #4      C8 #8      C7       63  39  63   2     0     177.512     0.008   0.000   4.000   0.000
 N4   C3 #3      C2 #2      H2       39  63  64   5     0     179.897     0.000   0.000   7.000   0.000
 N4   N5 #5      C6 #6      C7       39  40   2   2     0       2.321     0.006   0.000   3.700   0.000
 N4   N5 #5      C6 #6      H6       39  40   2   5     0    -176.591     0.013   0.000   3.700   0.000
 N4   N5 #5      C1_ #11    C2_      39  40   1   1     0      64.214     0.003   0.000   0.000   0.250
 N4   N5 #5      C1_ #11    O1_      39  40   1   6     0    -174.627     0.005   0.000   0.000   0.250
 N4   N5 #5      C1_ #11    H1_      39  40   1   5     0     -59.135     0.000   0.000   0.000   0.250
 N4   C8 #8      C7 #7      C6       39  63   2   2     1       0.743     0.000   0.000   1.800   0.000
 N4   C8 #8      C7 #7      C9       39  63   2   4     1     178.279     0.002   0.000   1.800   0.000
 N5   N4 #4      C3 #3      H3       40  39  63   5     0      -1.126     0.002   0.000   4.000   0.000
 N5   N4 #4      C8 #8      C7       40  39  63   2     0       0.738     0.001   0.000   4.000   0.000
 N5   C6 #6      C7 #7      C8       40   2   2  63     0      -1.975     0.014   0.000  12.000   0.000
 N5   C6 #6      C7 #7      C9       40   2   2   4     0    -179.555     0.001   0.000  12.000   0.000
 N5   C1_ #11    C2_ #12    O2_      40   1   1   6     0    -143.725     0.198   0.000   0.000   0.300
 N5   C1_ #11    C2_ #12    C3_      40   1   1   1     0     100.585     0.229   0.000   0.000   0.300
 N5   C1_ #11    C2_ #12    H2_      40   1   1   5     0     -21.654     0.213   0.000   0.000   0.300
 N5   C1_ #11    O1_ #19    C4_      40   1   6   1     0    -124.772     0.197   0.000   0.000   0.200
 C6   N5 #5      N4 #4      C8        2  40  39  63     0      -1.820     0.000   0.000   0.000   0.000
 C6   N5 #5      C1_ #11    C2_       2  40   1   1     0     -65.800     0.006   0.000   0.000   0.250
 C6   N5 #5      C1_ #11    O1_       2  40   1   6     0      55.360     0.004   0.000   0.000   0.250
 C6   N5 #5      C1_ #11    H1_       2  40   1   5     0     170.851     0.014   0.000   0.000   0.250
 C7   C6 #6      N5 #5      C1_       2   2  40   1     0     138.111     1.649   0.000   3.700   0.000
 C8   N1 #1      C2 #2      H2       63  66  64   5     0     178.373     0.006   0.000   7.000   0.000
 C8   N4 #4      C3 #3      H3       63  39  63   5     0    -176.731     0.013   0.000   4.000   0.000
 C8   N4 #4      N5 #5      C1_      63  39  40   1     0    -141.872     0.000   0.000   0.000   0.000
 C8   C7 #7      C6 #6      H6       63   2   2   5     0     176.815     0.037   0.000  12.000   0.000
 C9   C7 #7      C6 #6      H6        4   2   2   5     0      -0.766     0.002   0.000  12.000   0.000
 C1_  N5 #5      C6 #6      H6        1  40   2   5     0     -40.801     1.580   0.000   3.700   0.000
 C1_  C2_ #12    O2_ #13    H21       1   1   6  21     0      75.857     0.292   0.000   0.270   0.237
 C1_  C2_ #12    C3_ #14    O3_       1   1   1   6     0     153.464     0.510  -0.688   1.757   0.477
 C1_  C2_ #12    C3_ #14    C4_       1   1   1   1     5      33.054     0.443   0.144  -0.547   1.126
 C1_  C2_ #12    C3_ #14    H3_       1   1   1   5     0     -85.699    -0.180   0.639  -0.630   0.264
 C1_  O1_ #19    C4_ #16    C3_       1   6   1   1     5      21.527    -0.393   0.000   0.243  -0.596
 C1_  O1_ #19    C4_ #16    C5_       1   6   1   1     0     145.111     0.659  -0.681   0.755   0.755
 C1_  O1_ #19    C4_ #16    H4_       1   6   1   5     0     -97.152     0.953   0.571   0.319   0.570
 C2_  C1_ #11    O1_ #19    C4_       1   1   6   1     5       0.297    -0.596   0.000   0.243  -0.596
 C2_  C3_ #14    O3_ #15    H31       1   1   6  21     0     -29.341     0.187   0.000   0.270   0.237
 C2_  C3_ #14    C4_ #16    C5_       1   1   1   1     0    -156.113     0.230   0.103   0.681   0.332
 C2_  C3_ #14    C4_ #16    O1_       1   1   1   6     5     -34.522     0.021   0.000   0.000   0.054
 C2_  C3_ #14    C4_ #16    H4_       1   1   1   5     0      81.964    -0.175   0.639  -0.630   0.264
 O2_  C2_ #12    C1_ #11    O1_       6   1   1   6     0      94.025     2.161   0.408   1.397   0.961
 O2_  C2_ #12    C1_ #11    H1_       6   1   1   5     0     -21.048    -0.291  -0.654   1.072   0.279
 O2_  C2_ #12    C3_ #14    O3_       6   1   1   6     0      35.249     1.186   0.408   1.397   0.961
 O2_  C2_ #12    C3_ #14    C4_       6   1   1   1     0     -85.161     1.550  -0.688   1.757   0.477
 O2_  C2_ #12    C3_ #14    H3_       6   1   1   5     0     156.086     0.244  -0.654   1.072   0.279
 C3_  C2_ #12    C1_ #11    O1_       1   1   1   6     5     -21.666     0.038   0.000   0.000   0.054
 C3_  C2_ #12    C1_ #11    H1_       1   1   1   5     0    -136.739     0.007   0.639  -0.630   0.264
 C3_  C2_ #12    O2_ #13    H21       1   1   6  21     0    -171.881     0.016   0.000   0.270   0.237
 C3_  C4_ #16    C5_ #17    O5_       1   1   1   6     0      55.086     0.648  -0.688   1.757   0.477
 C3_  C4_ #16    C5_ #17    H51_      1   1   1   5     0     -65.178    -0.061   0.639  -0.630   0.264
 C3_  C4_ #16    C5_ #17    H52_      1   1   1   5     0     174.004     0.001   0.639  -0.630   0.264
 O3_  C3_ #14    C2_ #12    H2_       6   1   1   5     0     -82.328     0.767  -0.654   1.072   0.279
 O3_  C3_ #14    C4_ #16    C5_       6   1   1   1     0      83.964     1.522  -0.688   1.757   0.477
 O3_  C3_ #14    C4_ #16    O1_       6   1   1   6     0    -154.446     0.650   0.408   1.397   0.961
 O3_  C3_ #14    C4_ #16    H4_       6   1   1   5     0     -37.960    -0.096  -0.654   1.072   0.279
 C4_  C3_ #14    C2_ #12    H2_       1   1   1   5     0     157.262     0.014   0.639  -0.630   0.264
 C4_  C3_ #14    O3_ #15    H31       1   1   6  21     0      84.754     0.354   0.000   0.270   0.237
 C4_  C5_ #17    O5_ #18    H5_       1   1   6  21     0     177.679     0.001   0.000   0.270   0.237
 C4_  O1_ #19    C1_ #11    H1_       1   6   1   5     0     117.993     0.969   0.571   0.319   0.570
 C5_  C4_ #16    C3_ #14    H3_       1   1   1   5     0     -38.716     0.396   0.639  -0.630   0.264
 O5_  C5_ #17    C4_ #16    O1_       6   1   1   6     0     -64.447     1.442   0.408   1.397   0.961
 O5_  C5_ #17    C4_ #16    H4_       6   1   1   5     0     178.360     0.001  -0.654   1.072   0.279
 O1_  C1_ #11    C2_ #12    H2_       6   1   1   5     0    -143.904     0.493  -0.654   1.072   0.279
 O1_  C4_ #16    C3_ #14    H3_       6   1   1   5     0      82.875     0.777  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H51_      6   1   1   5     0     175.289     0.010  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H52_      6   1   1   5     0      54.471     0.199  -0.654   1.072   0.279
 H2   C2 #2      C3 #3      H3        5  64  63   5     0      -1.205     0.003   0.000   7.000   0.000
 H1_  C1_ #11    C2_ #12    H2_       5   1   1   5     0     101.023    -0.978   0.284  -1.386   0.314
 H2_  C2_ #12    O2_ #13    H21       5   1   6  21     0     -50.890     0.339   0.596  -0.276   0.346
 H2_  C2_ #12    C3_ #14    H3_       5   1   1   5     0      38.509    -0.195   0.284  -1.386   0.314
 H3_  C3_ #14    O3_ #15    H31       5   1   6  21     0    -150.856     0.138   0.596  -0.276   0.346
 H3_  C3_ #14    C4_ #16    H4_       5   1   1   5     0    -160.639    -0.070   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H51_      5   1   1   5     0      58.095    -0.781   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H52_      5   1   1   5     0     -62.723    -0.886   0.284  -1.386   0.314
 H51_ C5_ #17    O5_ #18    H5_       5   1   6  21     0     -60.655     0.234   0.596  -0.276   0.346
 H52_ C5_ #17    O5_ #18    H5_       5   1   6  21     0      57.216     0.266   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    17.2746


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    72.818     9.797    39.437   -29.640    60.587     2.434

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      N1 #1       3.453   -0.039    0.209   -0.248   25.285  3.767  0.070 
 N5 #5      C2 #2       3.528    0.042    0.379   -0.336   -3.381  4.055  0.068 
 C6 #6      N1 #1       3.526   -0.003    0.262   -0.266    1.969  3.955  0.063 
 C6 #6      C2 #2       4.105   -0.067    0.089   -0.156   -0.308  4.193  0.068 
 C6 #6      C3 #3       3.517    0.153    0.578   -0.425    1.053  4.193  0.068 
 C7 #7      C2 #2       3.537    0.131    0.541   -0.410    0.590  4.193  0.068 
 C7 #7      C3 #3       3.432    0.264    0.762   -0.498   -2.373  4.193  0.068 
 C9 #9      N1 #1       3.330    0.108    0.482   -0.374  -20.495  3.930  0.064 
 C9 #9      C2 #2       4.554   -0.055    0.022   -0.076    2.740  4.174  0.068 
 C9 #9      C3 #3       4.720   -0.047    0.014   -0.060  -10.332  4.174  0.068 
 C9 #9      N4 #4       3.594    0.014    0.327   -0.313   15.580  4.073  0.069 
 C9 #9      N5 #5       3.655   -0.026    0.233   -0.259  -20.810  4.032  0.068 
 N9 #10     N1 #1       4.229   -0.050    0.016   -0.066   24.438  3.767  0.070 
 N9 #10     C6 #6       3.530    0.041    0.376   -0.335    1.938  4.055  0.068 
 N9 #10     C8 #8       3.621   -0.006    0.278   -0.284   -5.349  4.055  0.068 
 C1_ #11    C2 #2       4.367   -0.057    0.027   -0.085    3.768  4.075  0.067 
 C1_ #11    C3 #3       3.166    0.631    1.314   -0.683  -15.159  4.075  0.067 
 C1_ #11    C7 #7       3.581    0.021    0.329   -0.309    4.897  4.075  0.067 
 C1_ #11    C8 #8       3.536    0.047    0.382   -0.335    6.379  4.075  0.067 
 C2_ #12    C2 #2       4.660   -0.044    0.012   -0.055    1.524  4.075  0.067 
 C2_ #12    C3 #3       3.671   -0.018    0.244   -0.263   -7.535  4.075  0.067 
 C2_ #12    N4 #4       3.065    0.707    1.445   -0.738   10.371  3.961  0.070 
 C2_ #12    C6 #6       3.220    0.486    1.099   -0.613   -1.066  4.075  0.067 
 C2_ #12    C7 #7       4.011   -0.066    0.081   -0.148    2.518  4.075  0.067 
 C2_ #12    C8 #8       3.933   -0.063    0.104   -0.168    3.303  4.075  0.067 
 O2_ #13    C3 #3       4.239   -0.053    0.024   -0.077   15.880  3.936  0.063 
 O2_ #13    N4 #4       4.044   -0.061    0.031   -0.092  -25.547  3.799  0.070 
 O2_ #13    N5 #5       3.689   -0.071    0.085   -0.156   28.497  3.742  0.071 
 C3_ #14    N4 #4       4.165   -0.064    0.037   -0.101   10.218  3.961  0.070 
 C3_ #14    N5 #5       3.287    0.152    0.587   -0.434  -13.145  3.914  0.070 
 C3_ #14    C6 #6       3.493    0.079    0.442   -0.363   -1.312  4.075  0.067 
 C3_ #14    C7 #7       4.443   -0.054    0.022   -0.075    2.277  4.075  0.067 
 O3_ #15    C1_ #11     3.643   -0.065    0.105   -0.170  -29.767  3.771  0.068 
 O3_ #15    O2_ #13     2.628    1.446    2.530   -1.084   43.004  3.558  0.076 
 C4_ #16    N4 #4       4.583   -0.043    0.010   -0.054    9.295  3.961  0.070 
 C4_ #16    N5 #5       3.401    0.047    0.395   -0.349  -12.712  3.914  0.070 
 C4_ #16    C6 #6       3.738   -0.037    0.196   -0.233   -1.227  4.075  0.067 
 C4_ #16    O2_ #13     2.997    0.451    1.054   -0.603  -15.562  3.771  0.068 
 C5_ #17    N5 #5       4.330   -0.053    0.019   -0.072  -13.355  3.914  0.070 
 C5_ #17    C6 #6       4.243   -0.063    0.039   -0.102   -1.083  4.075  0.067 
 C5_ #17    C1_ #11     3.607   -0.037    0.204   -0.241   12.379  3.938  0.068 
 C5_ #17    C2_ #12     3.738   -0.060    0.131   -0.191    5.155  3.938  0.068 
 C5_ #17    O3_ #15     3.237    0.077    0.444   -0.367  -14.428  3.771  0.068 
 O5_ #18    N5 #5       4.106   -0.056    0.021   -0.077   34.180  3.742  0.071 
 O5_ #18    C6 #6       3.565   -0.023    0.215   -0.239    3.123  3.936  0.063 
 O5_ #18    C1_ #11     3.863   -0.066    0.050   -0.116  -37.461  3.771  0.068 
 O5_ #18    C2_ #12     4.071   -0.057    0.025   -0.082  -15.342  3.771  0.068 
 O5_ #18    C3_ #14     2.937    0.620    1.307   -0.686  -15.873  3.771  0.068 
 O5_ #18    O3_ #15     3.834   -0.064    0.029   -0.093   39.533  3.558  0.076 
 O1_ #19    C3 #3       4.512   -0.041    0.011   -0.051   12.295  3.936  0.063 
 O1_ #19    N4 #4       3.643   -0.065    0.119   -0.183  -17.496  3.799  0.070 
 O1_ #19    C6 #6       2.988    0.830    1.577   -0.747    2.296  3.936  0.063 
 O1_ #19    C7 #7       4.285   -0.051    0.021   -0.072   -4.718  3.936  0.063 
 O1_ #19    O2_ #13     3.204   -0.020    0.282   -0.302   29.145  3.558  0.076 
 O1_ #19    O3_ #15     3.616   -0.075    0.062   -0.137   25.872  3.558  0.076 
 O1_ #19    O5_ #18     2.920    0.281    0.832   -0.551   31.932  3.558  0.076 
 H2 #20     N4 #4       3.208    0.005    0.133   -0.128    5.311  3.633  0.028 
 H2 #20     C8 #8       3.151    0.070    0.234   -0.164    1.651  3.793  0.025 
 H3 #21     N1 #1       3.356   -0.034    0.035   -0.069   -6.200  3.368  0.034 
 H3 #21     N5 #5       2.975    0.075    0.267   -0.192   -7.770  3.563  0.030 
 H3 #21     C8 #8       3.251    0.029    0.163   -0.134    1.602  3.793  0.025 
 H3 #21     C1_ #11     3.179    0.005    0.131   -0.126   10.013  3.599  0.028 
 H3 #21     C2_ #12     3.754   -0.026    0.016   -0.043    3.667  3.599  0.028 
 H3 #21     H2 #20      2.778   -0.017    0.050   -0.067    1.982  2.970  0.022 
 H6 #22     N4 #4       3.195    0.008    0.140   -0.131    5.333  3.633  0.028 
 H6 #22     C8 #8       3.279    0.021    0.148   -0.127    1.588  3.793  0.025 
 H6 #22     C9 #9       2.869    0.313    0.604   -0.291    6.298  3.763  0.025 
 H6 #22     N9 #10      3.724   -0.028    0.017   -0.044   -7.352  3.563  0.030 
 H6 #22     C1_ #11     2.874    0.172    0.414   -0.242    8.294  3.599  0.028 
 H6 #22     C2_ #12     3.527   -0.028    0.036   -0.064    3.899  3.599  0.028 
 H6 #22     C3_ #14     3.341   -0.020    0.072   -0.091    4.113  3.599  0.028 
 H6 #22     C4_ #16     3.353   -0.021    0.068   -0.089    4.098  3.599  0.028 
 H6 #22     C5_ #17     3.489   -0.027    0.042   -0.069    3.941  3.599  0.028 
 H6 #22     O5_ #18     2.612    0.283    0.621   -0.338  -12.725  3.325  0.035 
 H6 #22     O1_ #19     2.792    0.077    0.297   -0.220   -9.815  3.325  0.035 
 H1_ #23    C3 #3       2.985    0.192    0.424   -0.232    0.000  3.793  0.025 
 H1_ #23    N4 #4       2.687    0.528    0.928   -0.399    0.000  3.633  0.028 
 H1_ #23    C6 #6       3.405   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H1_ #23    C8 #8       4.002   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H1_ #23    O2_ #13     2.509    0.505    0.942   -0.437    0.000  3.325  0.035 
 H1_ #23    C3_ #14     3.247   -0.008    0.101   -0.110    0.000  3.599  0.028 
 H1_ #23    C4_ #16     3.025    0.060    0.234   -0.174    0.000  3.599  0.028 
 H1_ #23    H3 #21      2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H2_ #24    C2 #2       4.039   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H2_ #24    C3 #3       3.318    0.011    0.128   -0.117    0.000  3.793  0.025 
 H2_ #24    N4 #4       2.767    0.359    0.690   -0.331    0.000  3.633  0.028 
 H2_ #24    N5 #5       2.665    0.479    0.868   -0.389    0.000  3.563  0.030 
 H2_ #24    C6 #6       3.176    0.058    0.214   -0.156    0.000  3.793  0.025 
 H2_ #24    C7 #7       3.600   -0.022    0.048   -0.069    0.000  3.793  0.025 
 H2_ #24    C8 #8       3.370    0.000    0.107   -0.106    0.000  3.793  0.025 
 H2_ #24    O3_ #15     2.911    0.015    0.183   -0.168    0.000  3.325  0.035 
 H2_ #24    C4_ #16     3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H2_ #24    O1_ #19     3.322   -0.035    0.036   -0.071    0.000  3.325  0.035 
 H2_ #24    H1_ #23     2.848   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H21 #25    C3 #3       3.713   -0.025    0.010   -0.035  -10.646  3.403  0.031 
 H21 #25    C1_ #11     2.755    0.070    0.274   -0.204   23.057  3.276  0.033 
 H21 #25    C3_ #14     3.237   -0.033    0.038   -0.071    8.485  3.276  0.033 
 H21 #25    H1_ #23     2.518   -0.006    0.077   -0.083    0.000  2.792  0.021 
 H21 #25    H2_ #24     2.223    0.136    0.322   -0.186    0.000  2.792  0.021 
 H3_ #26    N5 #5       3.267   -0.016    0.088   -0.105    0.000  3.563  0.030 
 H3_ #26    C6 #6       3.023    0.156    0.370   -0.214    0.000  3.793  0.025 
 H3_ #26    C7 #7       3.846   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H3_ #26    C1_ #11     2.839    0.211    0.472   -0.261    0.000  3.599  0.028 
 H3_ #26    O2_ #13     3.318   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H3_ #26    C5_ #17     2.686    0.465    0.838   -0.373    0.000  3.599  0.028 
 H3_ #26    O5_ #18     2.512    0.497    0.931   -0.433    0.000  3.325  0.035 
 H3_ #26    O1_ #19     2.842    0.046    0.242   -0.196    0.000  3.325  0.035 
 H3_ #26    H6 #22      2.759   -0.015    0.055   -0.070    0.000  2.970  0.022 
 H3_ #26    H2_ #24     2.401    0.107    0.279   -0.172    0.000  2.970  0.022 
 H31 #27    C2_ #12     2.371    0.802    1.337   -0.535   11.522  3.276  0.033 
 H31 #27    O2_ #13     2.005    0.085    0.231   -0.146  -43.946  2.469  0.019 
 H31 #27    C4_ #16     2.789    0.049    0.238   -0.188    9.826  3.276  0.033 
 H31 #27    H2_ #24     2.895   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H31 #27    H3_ #26     2.799   -0.021    0.020   -0.042    0.000  2.792  0.021 
 H4_ #28    C1_ #11     2.872    0.174    0.416   -0.243    0.000  3.599  0.028 
 H4_ #28    C2_ #12     2.791    0.274    0.566   -0.292    0.000  3.599  0.028 
 H4_ #28    O2_ #13     2.874    0.030    0.213   -0.182    0.000  3.325  0.035 
 H4_ #28    O3_ #15     2.586    0.331    0.691   -0.360    0.000  3.325  0.035 
 H4_ #28    O5_ #18     3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H4_ #28    H3_ #26     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H4_ #28    H31 #27     2.615   -0.017    0.048   -0.065    0.000  2.792  0.021 
 H51_ #29   C3_ #14     2.855    0.192    0.445   -0.252    0.000  3.599  0.028 
 H51_ #29   O3_ #15     3.045   -0.019    0.106   -0.125    0.000  3.325  0.035 
 H51_ #29   O1_ #19     3.386   -0.035    0.028   -0.063    0.000  3.325  0.035 
 H51_ #29   H3_ #26     3.002   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H51_ #29   H4_ #28     2.471    0.059    0.202   -0.143    0.000  2.970  0.022 
 H52_ #30   C3_ #14     3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H52_ #30   O1_ #19     2.655    0.217    0.521   -0.304    0.000  3.325  0.035 
 H52_ #30   H4_ #28     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H5_ #31    C4_ #16     3.266   -0.033    0.034   -0.067    8.411  3.276  0.033 
 H5_ #31    H51_ #29    2.280    0.086    0.243   -0.157    0.000  2.792  0.021 
 H5_ #31    H52_ #30    2.247    0.113    0.286   -0.173    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  1-BETA-D-RIBOFURANOSYLIMIDAZO(1,2-B)PYRAZOLE-7-CARBONITRILE 981051406          

 
 
 New Structure Name/Conformational Index: BUYTOE10

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S          19
 SUBRING  1 has  2 PI electrons
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=C   C2 #2       C=C    C3 #3       C=C    N4 #4       NPYL
 N5 #5       N5A    C6 #6       C5B    C7 #7       C5B    C8 #8       C5A 
 C9 #9       CSP    N9 #10      NSP    C1_ #11     CR     C2_ #12     CR  
 O2_ #13     OR     C3_ #14     CR     O3_ #15     OR     C4_ #16     CR  
 C5_ #17     CR     O5_ #18     OR     O1_ #19     OR     H2 #20      HC  
 H3 #21      HC     H6 #22      HC     H1_ #23     HC     H2_ #24     HC  
 H21 #25     HOR    H3_ #26     HC     H31 #27     HOR    H4_ #28     HC  
 H51_ #29    HC     H52_ #30    HC     H5_ #31     HOR 
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        40    C2 #2         2    C3 #3         2    N4 #4        39
 N5 #5        65    C6 #6        64    C7 #7        64    C8 #8        63
 C9 #9         4    N9 #10       42    C1_ #11       1    C2_ #12       1
 O2_ #13       6    C3_ #14       1    O3_ #15       6    C4_ #16       1
 C5_ #17       1    O5_ #18       6    O1_ #19       6    H2 #20        5
 H3 #21        5    H6 #22        5    H1_ #23       5    H2_ #24       5
 H21 #25      21    H3_ #26       5    H31 #27      21    H4_ #28       5
 H51_ #29      5    H52_ #30      5    H5_ #31      21
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 N5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    N9 #10     0.000    C1_ #11    0.000    C2_ #12    0.000
 O2_ #13    0.000    C3_ #14    0.000    O3_ #15    0.000    C4_ #16    0.000
 C5_ #17    0.000    O5_ #18    0.000    O1_ #19    0.000    H2 #20     0.000
 H3 #21     0.000    H6 #22     0.000    H1_ #23    0.000    H2_ #24    0.000
 H21 #25    0.000    H3_ #26    0.000    H31 #27    0.000    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H5_ #31    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.553    C2 #2     -0.050    C3 #3     -0.181    N4 #4      0.601
 N5 #5     -0.707    C6 #6      0.139    C7 #7      0.019    C8 #8     -0.068
 C9 #9      0.538    N9 #10    -0.557    C1_ #11    0.649    C2_ #12    0.280
 O2_ #13   -0.680    C3_ #14    0.280    O3_ #15   -0.680    C4_ #16    0.280
 C5_ #17    0.280    O5_ #18   -0.680    O1_ #19   -0.560    H2 #20     0.150
 H3 #21     0.150    H6 #22     0.150    H1_ #23    0.000    H2_ #24    0.000
 H21 #25    0.400    H3_ #26    0.000    H31 #27    0.400    H4_ #28    0.000
 H51_ #29   0.000    H52_ #30   0.000    H5_ #31    0.400
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    144.89778
 
 Bond Stretching          2.63611
 Angle Bending           45.95789
 Out-of-Plane Bending    -0.02973
 Stretch-Bend            -1.34588
 Bond Torsion
     Rotatable Bonds      2.74396
     Ring Bonds          10.22087
     Total Torsion       12.96483
 Nonbonded
     vdW Repulsion       38.70642
     vdW Attraction     -29.71899
     Net vdW              8.98743
 Electrostatic           75.72714
 
     RMS gradient =  2.58E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C2 #2         40    2     0      1.403    1.370    0.033     0.439     6.110
 N1 #1      C8 #8         40   63     0      1.369    1.348    0.021     0.202     6.733
 N1 #1      C1_ #11       40    1     0      1.454    1.446    0.008     0.022     4.922
 C2 #2      C3 #3          2    2     0      1.349    1.333    0.016     0.164     9.505
 C2 #2      H2 #20         2    5     0      1.080    1.083   -0.003     0.002     5.170
 C3 #3      N4 #4          2   39     1      1.385    1.368    0.017     0.127     6.164
 C3 #3      H3 #21         2    5     0      1.075    1.083   -0.008     0.027     5.170
 N4 #4      N5 #5         39   65     0      1.344    1.339    0.005     0.009     5.513
 N4 #4      C8 #8         39   63     0      1.382    1.364    0.018     0.137     6.301
 N5 #5      C6 #6         65   64     0      1.344    1.335    0.009     0.052     8.258
 C6 #6      C7 #7         64   64     0      1.417    1.418   -0.001     0.000     4.313
 C6 #6      H6 #22        64    5     0      1.083    1.080    0.003     0.005     5.506
 C7 #7      C8 #8         64   63     0      1.364    1.377   -0.013     0.089     7.118
 C7 #7      C9 #9         64    4     1      1.419    1.422   -0.003     0.003     5.492
 C9 #9      N9 #10         4   42     0      1.161    1.160    0.001     0.001    16.582
 C1_ #11    C2_ #12        1    1     0      1.539    1.508    0.031     0.282     4.258
 C1_ #11    O1_ #19        1    6     0      1.444    1.418    0.026     0.236     5.047
 C1_ #11    H1_ #23        1    5     0      1.097    1.093    0.004     0.005     4.766
 C2_ #12    O2_ #13        1    6     0      1.426    1.418    0.008     0.024     5.047
 C2_ #12    C3_ #14        1    1     0      1.517    1.508    0.009     0.024     4.258
 C2_ #12    H2_ #24        1    5     0      1.096    1.093    0.003     0.003     4.766
 O2_ #13    H21 #25        6   21     0      0.981    0.972    0.009     0.045     7.794
 C3_ #14    O3_ #15        1    6     0      1.438    1.418    0.020     0.140     5.047
 C3_ #14    C4_ #16        1    1     0      1.524    1.508    0.016     0.074     4.258
 C3_ #14    H3_ #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 O3_ #15    H31 #27        6   21     0      0.975    0.972    0.003     0.005     7.794
 C4_ #16    C5_ #17        1    1     0      1.530    1.508    0.022     0.147     4.258
 C4_ #16    O1_ #19        1    6     0      1.449    1.418    0.031     0.329     5.047
 C4_ #16    H4_ #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5_ #17    O5_ #18        1    6     0      1.426    1.418    0.008     0.025     5.047
 C5_ #17    H51_ #29       1    5     0      1.094    1.093    0.001     0.000     4.766
 C5_ #17    H52_ #30       1    5     0      1.094    1.093    0.001     0.000     4.766
 O5_ #18    H5_ #31        6   21     0      0.978    0.972    0.006     0.018     7.794

      TOTAL BOND STRAIN ENERGY =     2.6361


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8     2   40   63    0     107.143    120.447    -13.304      4.274      1.008
 C2   N1 #1      C1_    2   40    1    0     128.332    118.873      9.459      1.828      0.998
 C8   N1 #1      C1_   63   40    1    0     123.515    114.473      9.042      1.820      1.084
 N1   C2 #2      C3    40    2    2    0     109.509    126.830    -17.321      5.699      0.773
 N1   C2 #2      H2    40    2    5    0     121.078    112.322      8.756      0.896      0.568
 C3   C2 #2      H2     2    2    5    0     129.413    121.004      8.409      0.781      0.535
 C2   C3 #3      N4     2    2   39    1     106.707    122.360    -15.653      5.815      0.976
 C2   C3 #3      H3     2    2    5    0     131.153    121.004     10.149      1.122      0.535
 N4   C3 #3      H3    39    2    5    1     122.137    115.724      6.413      0.564      0.655
 C3   N4 #4      N5     2   39   65    1     137.751    133.220      4.531      0.392      0.900
 C3   N4 #4      C8     2   39   63    1     109.317    130.275    -20.958      9.470      0.858
 N5   N4 #4      C8    65   39   63    0     112.927    112.087      0.840      0.020      1.284
 N4   N5 #5      C6    39   65   64    0     102.932    101.550      1.382      0.072      1.738
 N5   C6 #6      C7    65   64   64    0     113.503    113.570     -0.067      0.000      0.916
 N5   C6 #6      H6    65   64    5    0     118.438    118.412      0.026      0.000      0.664
 C7   C6 #6      H6    64   64    5    0     128.059    127.405      0.654      0.005      0.546
 C6   C7 #7      C8    64   64   63    0     103.414    108.239     -4.825      0.457      0.866
 C6   C7 #7      C9    64   64    4    1     128.236    126.131      2.105      0.077      0.804
 C8   C7 #7      C9    63   64    4    1     128.345    123.889      4.456      0.356      0.845
 N1   C8 #8      N4    40   63   39    0     107.309    119.261    -11.952      3.773      1.112
 N1   C8 #8      C7    40   63   64    0     145.465    130.865     14.600      3.546      0.845
 N4   C8 #8      C7    39   63   64    0     107.225    107.255     -0.030      0.000      0.813
 C7   C9 #9      N9    64    4   42    1     178.940    180.000     -1.060      0.012      0.473
 N1   C1_ #11    C2_   40    1    1    0     111.782    108.678      3.104      0.233      1.130
 N1   C1_ #11    O1_   40    1    6    0     110.481    110.779     -0.298      0.003      1.371
 N1   C1_ #11    H1_   40    1    5    0     109.787    109.870     -0.083      0.000      0.719
 C2_  C1_ #11    O1_    1    1    6    0     106.662    108.133     -1.471      0.048      0.992
 C2_  C1_ #11    H1_    1    1    5    0     110.993    110.549      0.444      0.003      0.636
 O1_  C1_ #11    H1_    6    1    5    0     106.988    108.577     -1.589      0.044      0.781
 C1_  C2_ #12    O2_    1    1    6    0     114.556    108.133      6.423      0.857      0.992
 C1_  C2_ #12    C3_    1    1    1    0     101.147    109.608     -8.461      1.414      0.851
 C1_  C2_ #12    H2_    1    1    5    0     110.941    110.549      0.392      0.002      0.636
 O2_  C2_ #12    C3_    6    1    1    0     111.485    108.133      3.352      0.239      0.992
 O2_  C2_ #12    H2_    6    1    5    0     108.180    108.577     -0.397      0.003      0.781
 C3_  C2_ #12    H2_    1    1    5    0     110.420    110.549     -0.129      0.000      0.636
 C2_  O2_ #13    H21    1    6   21    0     105.817    106.503     -0.686      0.008      0.793
 C2_  C3_ #14    O3_    1    1    6    0     107.682    108.133     -0.451      0.004      0.992
 C2_  C3_ #14    C4_    1    1    1    0     102.270    109.608     -7.338      1.056      0.851
 C2_  C3_ #14    H3_    1    1    5    0     113.448    110.549      2.899      0.115      0.636
 O3_  C3_ #14    C4_    6    1    1    0     110.901    108.133      2.768      0.163      0.992
 O3_  C3_ #14    H3_    6    1    5    0     107.581    108.577     -0.996      0.017      0.781
 C4_  C3_ #14    H3_    1    1    5    0     114.757    110.549      4.208      0.240      0.636
 C3_  O3_ #15    H31    1    6   21    0     107.884    106.503      1.381      0.033      0.793
 C3_  C4_ #16    C5_    1    1    1    0     112.949    109.608      3.341      0.203      0.851
 C3_  C4_ #16    O1_    1    1    6    0     107.068    108.133     -1.065      0.025      0.992
 C3_  C4_ #16    H4_    1    1    5    0     112.254    110.549      1.705      0.040      0.636
 C5_  C4_ #16    O1_    1    1    6    0     107.373    108.133     -0.760      0.013      0.992
 C5_  C4_ #16    H4_    1    1    5    0     110.119    110.549     -0.430      0.003      0.636
 O1_  C4_ #16    H4_    6    1    5    0     106.715    108.577     -1.862      0.060      0.781
 C4_  C5_ #17    O5_    1    1    6    0     109.527    108.133      1.394      0.042      0.992
 C4_  C5_ #17    H51_   1    1    5    0     111.881    110.549      1.332      0.025      0.636
 C4_  C5_ #17    H52_   1    1    5    0     111.161    110.549      0.612      0.005      0.636
 O5_  C5_ #17    H51_   6    1    5    0     107.157    108.577     -1.420      0.035      0.781
 O5_  C5_ #17    H52_   6    1    5    0     108.122    108.577     -0.455      0.004      0.781
 H51_ C5_ #17    H52_   5    1    5    0     108.843    108.836      0.007      0.000      0.516
 C5_  O5_ #18    H5_    1    6   21    0     106.331    106.503     -0.172      0.001      0.793
 C1_  O1_ #19    C4_    1    6    1    0     108.180    106.926      1.254      0.041      1.197

     TOTAL ANGLE STRAIN ENERGY =    45.9579


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   N1 #1      C8     2   40   63    0     107.143    -13.304      0.033     -0.327      0.300
 C8   N1 #1      C2    63   40    2    0     107.143    -13.304      0.021     -0.209      0.300
 C2   N1 #1      C1_    2   40    1    0     128.332      9.459      0.033      0.233      0.300
 C1_  N1 #1      C2     1   40    2    0     128.332      9.459      0.008      0.056      0.300
 C8   N1 #1      C1_   63   40    1    0     123.515      9.042      0.021      0.142      0.300
 C1_  N1 #1      C8     1   40   63    0     123.515      9.042      0.008      0.054      0.300
 N1   C2 #2      C3    40    2    2    0     109.509    -17.321      0.033     -0.554      0.390
 C3   C2 #2      N1     2    2   40    0     109.509    -17.321      0.016     -0.198      0.289
 N1   C2 #2      H2    40    2    5    0     121.078      8.756      0.033      0.332      0.463
 H2   C2 #2      N1     5    2   40    0     121.078      8.756     -0.003     -0.004      0.070
 C3   C2 #2      H2     2    2    5    0     129.413      8.409      0.016      0.069      0.207
 H2   C2 #2      C3     5    2    2    0     129.413      8.409     -0.003     -0.009      0.157
 C2   C3 #3      N4     2    2   39    2     106.707    -15.653      0.016     -0.185      0.300
 N4   C3 #3      C2    39    2    2    2     106.707    -15.653      0.017     -0.203      0.300
 C2   C3 #3      H3     2    2    5    0     131.153     10.149      0.016      0.083      0.207
 H3   C3 #3      C2     5    2    2    0     131.153     10.149     -0.008     -0.034      0.157
 N4   C3 #3      H3    39    2    5    2     122.137      6.413      0.017      0.083      0.300
 H3   C3 #3      N4     5    2   39    2     122.137      6.413     -0.008     -0.014      0.100
 C3   N4 #4      N5     2   39   65    1     137.751      4.531      0.017      0.059      0.300
 N5   N4 #4      C3    65   39    2    1     137.751      4.531      0.005      0.016      0.300
 C3   N4 #4      C8     2   39   63    1     109.317    -20.958      0.017     -0.272      0.300
 C8   N4 #4      C3    63   39    2    1     109.317    -20.958      0.018     -0.279      0.300
 N5   N4 #4      C8    65   39   63    0     112.927      0.840      0.005      0.005      0.506
 C8   N4 #4      N5    63   39   65    0     112.927      0.840      0.018      0.028      0.741
 N4   N5 #5      C6    39   65   64    0     102.932      1.382      0.005      0.009      0.528
 C6   N5 #5      N4    64   65   39    0     102.932      1.382      0.009      0.021      0.644
 N5   C6 #6      C7    65   64   64    0     113.503     -0.067      0.009     -0.001      0.403
 C7   C6 #6      N5    64   64   65    0     113.503     -0.067     -0.001      0.000      0.079
 N5   C6 #6      H6    65   64    5    0     118.438      0.026      0.009      0.000      0.436
 H6   C6 #6      N5     5   64   65    0     118.438      0.026      0.003      0.000      0.051
 C7   C6 #6      H6    64   64    5    0     128.059      0.654     -0.001      0.000      0.369
 H6   C6 #6      C7     5   64   64    0     128.059      0.654      0.003      0.000      0.085
 C6   C7 #7      C8    64   64   63    0     103.414     -4.825     -0.001      0.000      0.030
 C8   C7 #7      C6    63   64   64    0     103.414     -4.825     -0.013      0.033      0.206
 C6   C7 #7      C9    64   64    4    1     128.236      2.105     -0.001     -0.001      0.300
 C9   C7 #7      C6     4   64   64    1     128.236      2.105     -0.003     -0.005      0.300
 C8   C7 #7      C9    63   64    4    1     128.345      4.456     -0.013     -0.044      0.300
 C9   C7 #7      C8     4   64   63    1     128.345      4.456     -0.003     -0.010      0.300
 N1   C8 #8      N4    40   63   39    0     107.309    -11.952      0.021     -0.188      0.300
 N4   C8 #8      N1    39   63   40    0     107.309    -11.952      0.018     -0.159      0.300
 N1   C8 #8      C7    40   63   64    0     145.465     14.600      0.021      0.229      0.300
 C7   C8 #8      N1    64   63   40    0     145.465     14.600     -0.013     -0.143      0.300
 N4   C8 #8      C7    39   63   64    0     107.225     -0.030      0.018     -0.001      0.422
 C7   C8 #8      N4    64   63   39    0     107.225     -0.030     -0.013      0.000      0.409
 N1   C1_ #11    C2_   40    1    1    0     111.782      3.104      0.008      0.018      0.300
 C2_  C1_ #11    N1     1    1   40    0     111.782      3.104      0.031      0.073      0.300
 N1   C1_ #11    O1_   40    1    6    0     110.481     -0.298      0.008     -0.002      0.300
 O1_  C1_ #11    N1     6    1   40    0     110.481     -0.298      0.026     -0.006      0.300
 N1   C1_ #11    H1_   40    1    5    0     109.787     -0.083      0.008     -0.001      0.335
 H1_  C1_ #11    N1     5    1   40    0     109.787     -0.083      0.004      0.000      0.023
 C2_  C1_ #11    O1_    1    1    6    0     106.662     -1.471      0.031     -0.020      0.173
 O1_  C1_ #11    C2_    6    1    1    0     106.662     -1.471      0.026     -0.040      0.417
 C2_  C1_ #11    H1_    1    1    5    0     110.993      0.444      0.031      0.008      0.227
 H1_  C1_ #11    C2_    5    1    1    0     110.993      0.444      0.004      0.000      0.070
 O1_  C1_ #11    H1_    6    1    5    0     106.988     -1.589      0.026     -0.046      0.436
 H1_  C1_ #11    O1_    5    1    6    0     106.988     -1.589      0.004      0.000      0.013
 C1_  C2_ #12    O2_    1    1    6    0     114.556      6.423      0.031      0.087      0.173
 O2_  C2_ #12    C1_    6    1    1    0     114.556      6.423      0.008      0.055      0.417
 C1_  C2_ #12    C3_    1    1    1    0     101.147     -8.461      0.031     -0.137      0.206
 C3_  C2_ #12    C1_    1    1    1    0     101.147     -8.461      0.009     -0.039      0.206
 C1_  C2_ #12    H2_    1    1    5    0     110.941      0.392      0.031      0.007      0.227
 H2_  C2_ #12    C1_    5    1    1    0     110.941      0.392      0.003      0.000      0.070
 O2_  C2_ #12    C3_    6    1    1    0     111.485      3.352      0.008      0.028      0.417
 C3_  C2_ #12    O2_    1    1    6    0     111.485      3.352      0.009      0.013      0.173
 O2_  C2_ #12    H2_    6    1    5    0     108.180     -0.397      0.008     -0.004      0.436
 H2_  C2_ #12    O2_    5    1    6    0     108.180     -0.397      0.003      0.000      0.013
 C3_  C2_ #12    H2_    1    1    5    0     110.420     -0.129      0.009     -0.001      0.227
 H2_  C2_ #12    C3_    5    1    1    0     110.420     -0.129      0.003      0.000      0.070
 C2_  O2_ #13    H21    1    6   21    0     105.817     -0.686      0.008     -0.004      0.256
 H21  O2_ #13    C2_   21    6    1    0     105.817     -0.686      0.009     -0.002      0.143
 C2_  C3_ #14    O3_    1    1    6    0     107.682     -0.451      0.009     -0.002      0.173
 O3_  C3_ #14    C2_    6    1    1    0     107.682     -0.451      0.020     -0.009      0.417
 C2_  C3_ #14    C4_    1    1    1    0     102.270     -7.338      0.009     -0.034      0.206
 C4_  C3_ #14    C2_    1    1    1    0     102.270     -7.338      0.016     -0.060      0.206
 C2_  C3_ #14    H3_    1    1    5    0     113.448      2.899      0.009      0.015      0.227
 H3_  C3_ #14    C2_    5    1    1    0     113.448      2.899      0.001      0.000      0.070
 O3_  C3_ #14    C4_    6    1    1    0     110.901      2.768      0.020      0.058      0.417
 C4_  C3_ #14    O3_    1    1    6    0     110.901      2.768      0.016      0.019      0.173
 O3_  C3_ #14    H3_    6    1    5    0     107.581     -0.996      0.020     -0.022      0.436
 H3_  C3_ #14    O3_    5    1    6    0     107.581     -0.996      0.001      0.000      0.013
 C4_  C3_ #14    H3_    1    1    5    0     114.757      4.208      0.016      0.038      0.227
 H3_  C3_ #14    C4_    5    1    1    0     114.757      4.208      0.001      0.000      0.070
 C3_  O3_ #15    H31    1    6   21    0     107.884      1.381      0.020      0.018      0.256
 H31  O3_ #15    C3_   21    6    1    0     107.884      1.381      0.003      0.002      0.143
 C3_  C4_ #16    C5_    1    1    1    0     112.949      3.341      0.016      0.027      0.206
 C5_  C4_ #16    C3_    1    1    1    0     112.949      3.341      0.022      0.039      0.206
 C3_  C4_ #16    O1_    1    1    6    0     107.068     -1.065      0.016     -0.007      0.173
 O1_  C4_ #16    C3_    6    1    1    0     107.068     -1.065      0.031     -0.035      0.417
 C3_  C4_ #16    H4_    1    1    5    0     112.254      1.705      0.016      0.015      0.227
 H4_  C4_ #16    C3_    5    1    1    0     112.254      1.705      0.002      0.001      0.070
 C5_  C4_ #16    O1_    1    1    6    0     107.373     -0.760      0.022     -0.007      0.173
 O1_  C4_ #16    C5_    6    1    1    0     107.373     -0.760      0.031     -0.025      0.417
 C5_  C4_ #16    H4_    1    1    5    0     110.119     -0.430      0.022     -0.005      0.227
 H4_  C4_ #16    C5_    5    1    1    0     110.119     -0.430      0.002      0.000      0.070
 O1_  C4_ #16    H4_    6    1    5    0     106.715     -1.862      0.031     -0.063      0.436
 H4_  C4_ #16    O1_    5    1    6    0     106.715     -1.862      0.002      0.000      0.013
 C4_  C5_ #17    O5_    1    1    6    0     109.527      1.394      0.022      0.014      0.173
 O5_  C5_ #17    C4_    6    1    1    0     109.527      1.394      0.008      0.012      0.417
 C4_  C5_ #17    H51_   1    1    5    0     111.881      1.332      0.022      0.017      0.227
 H51_ C5_ #17    C4_    5    1    1    0     111.881      1.332      0.001      0.000      0.070
 C4_  C5_ #17    H52_   1    1    5    0     111.161      0.612      0.022      0.008      0.227
 H52_ C5_ #17    C4_    5    1    1    0     111.161      0.612      0.001      0.000      0.070
 O5_  C5_ #17    H51_   6    1    5    0     107.157     -1.420      0.008     -0.013      0.436
 H51_ C5_ #17    O5_    5    1    6    0     107.157     -1.420      0.001      0.000      0.013
 O5_  C5_ #17    H52_   6    1    5    0     108.122     -0.455      0.008     -0.004      0.436
 H52_ C5_ #17    O5_    5    1    6    0     108.122     -0.455      0.001      0.000      0.013
 H51_ C5_ #17    H52_   5    1    5    0     108.843      0.007      0.001      0.000      0.115
 H52_ C5_ #17    H51_   5    1    5    0     108.843      0.007      0.001      0.000      0.115
 C5_  O5_ #18    H5_    1    6   21    0     106.331     -0.172      0.008     -0.001      0.256
 H5_  O5_ #18    C5_   21    6    1    0     106.331     -0.172      0.006      0.000      0.143
 C1_  O1_ #19    C4_    1    6    1    0     108.180      1.254      0.026      0.025      0.309
 C4_  O1_ #19    C1_    1    6    1    0     108.180      1.254      0.031      0.030      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3459


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   N1   C8   C1_ #11        2 40 63  1        -8.868      -0.009     -0.005
 C2   N1   C1_  C8 #8          2 40  1 63        10.824      -0.013     -0.005
 C8   N1   C1_  C2 #2         63 40  1  2       -10.176      -0.011     -0.005
 N1   C2   C3   H2 #20        40  2  2  5        -0.104       0.000      0.012
 N1   C2   H2   C3 #3         40  2  5  2         0.114       0.000      0.012
 C3   C2   H2   N1 #1          2  2  5 40        -0.126       0.000      0.012
 C2   C3   N4   H3 #21         2  2 39  5         0.548       0.000      0.020
 C2   C3   H3   N4 #4          2  2  5 39        -0.697       0.000      0.020
 N4   C3   H3   C2 #2         39  2  5  2         0.619       0.000      0.020
 C3   N4   N5   C8 #8          2 39 65 63        -0.931       0.000      0.020
 C3   N4   C8   N5 #5          2 39 63 65         0.664       0.000      0.020
 N5   N4   C8   C3 #3         65 39 63  2        -0.680       0.000      0.020
 N5   C6   C7   H6 #22        65 64 64  5        -0.143       0.000      0.052
 N5   C6   H6   C7 #7         65 64  5 64         0.149       0.000      0.052
 C7   C6   H6   N5 #5         64 64  5 65        -0.167       0.000      0.052
 C6   C7   C8   C9 #9         64 64 63  4        -0.615       0.000      0.040
 C6   C7   C9   C8 #8         64 64  4 63         0.762       0.001      0.040
 C8   C7   C9   C6 #6         63 64  4 64        -0.763       0.001      0.040
 N1   C8   N4   C7 #7         40 63 39 64        -0.256       0.000      0.050
 N1   C8   C7   N4 #4         40 63 64 39         0.432       0.000      0.050
 N4   C8   C7   N1 #1         39 63 64 40        -0.256       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0297


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      N4       40   2   2  39     0      -0.849     0.003   0.000  12.000   0.000
 N1   C2 #2      C3 #3      H3       40   2   2   5     0     179.878     0.000   0.000  12.000   0.000
 N1   C8 #8      N4 #4      C3       40  63  39   2     0       0.664     0.001   0.000   4.000   0.000
 N1   C8 #8      N4 #4      N5       40  63  39  65     0     179.944     0.000   0.000   4.000   0.000
 N1   C8 #8      C7 #7      C6       40  63  64  64     0    -179.656     0.000   0.000   7.000   0.000
 N1   C8 #8      C7 #7      C9       40  63  64   4     0       1.128     0.003   0.000   7.000   0.000
 N1   C1_ #11    C2_ #12    O2_      40   1   1   6     0     -86.236     0.121   0.000   0.000   0.300
 N1   C1_ #11    C2_ #12    C3_      40   1   1   1     0     153.735     0.121   0.000   0.000   0.300
 N1   C1_ #11    C2_ #12    H2_      40   1   1   5     0      36.594     0.099   0.000   0.000   0.300
 N1   C1_ #11    O1_ #19    C4_      40   1   6   1     0    -136.310     0.166   0.000   0.000   0.200
 C2   N1 #1      C8 #8      N4        2  40  63  39     0      -1.156     0.001   0.000   3.600   0.000
 C2   N1 #1      C8 #8      C7        2  40  63  64     0     178.391     0.003   0.000   3.600   0.000
 C2   N1 #1      C1_ #11    C2_       2  40   1   1     0     -86.903     0.105   0.000   0.000   0.250
 C2   N1 #1      C1_ #11    O1_       2  40   1   6     0      31.707     0.114   0.000   0.000   0.250
 C2   N1 #1      C1_ #11    H1_       2  40   1   5     0     149.471     0.128   0.000   0.000   0.250
 C2   C3 #3      N4 #4      N5        2   2  39  65     1    -178.893     0.002   0.000   6.000   0.000
 C2   C3 #3      N4 #4      C8        2   2  39  63     1       0.120     0.000   0.000   6.000   0.000
 C3   C2 #2      N1 #1      C8        2   2  40  63     0       1.269     0.002   0.000   3.700   0.000
 C3   C2 #2      N1 #1      C1_       2   2  40   1     0     169.936     0.113   0.000   3.700   0.000
 C3   N4 #4      N5 #5      C6        2  39  65  64     0     178.775     0.002   0.000   4.000   0.000
 C3   N4 #4      C8 #8      C7        2  39  63  64     0    -179.067     0.001   0.000   4.000   0.000
 N4   C3 #3      C2 #2      H2       39   2   2   5     0     179.285     0.002   0.000  12.000   0.000
 N4   N5 #5      C6 #6      C7       39  65  64  64     0       0.142     0.000   0.000   7.000   0.000
 N4   N5 #5      C6 #6      H6       39  65  64   5     0     179.979     0.000   0.000   7.000   0.000
 N4   C8 #8      N1 #1      C1_      39  63  40   1     0    -170.501     0.098   0.000   3.600   0.000
 N4   C8 #8      C7 #7      C6       39  63  64  64     0      -0.108     0.000   0.000   7.000   0.000
 N4   C8 #8      C7 #7      C9       39  63  64   4     0    -179.324     0.001   0.000   7.000   0.000
 N5   N4 #4      C3 #3      H3       65  39   2   5     1       0.460     0.000   0.000   6.000   0.000
 N5   N4 #4      C8 #8      C7       65  39  63  64     0       0.212     0.000   0.000   4.000   0.000
 N5   C6 #6      C7 #7      C8       65  64  64  63     0      -0.021     0.000   0.000   7.000   0.000
 N5   C6 #6      C7 #7      C9       65  64  64   4     0     179.196     0.001   0.000   7.000   0.000
 C6   N5 #5      N4 #4      C8       64  65  39  63     0      -0.214     0.000   0.000   4.000   0.000
 C7   C8 #8      N1 #1      C1_      64  63  40   1     0       9.046     0.089   0.000   3.600   0.000
 C8   N1 #1      C2 #2      H2       63  40   2   5     0    -178.852     0.001   0.000   3.700   0.000
 C8   N1 #1      C1_ #11    C2_      63  40   1   1     0      80.080     0.063   0.000   0.000   0.250
 C8   N1 #1      C1_ #11    O1_      63  40   1   6     0    -161.309     0.055   0.000   0.000   0.250
 C8   N1 #1      C1_ #11    H1_      63  40   1   5     0     -43.546     0.044   0.000   0.000   0.250
 C8   N4 #4      C3 #3      H3       63  39   2   5     1     179.473     0.001   0.000   6.000   0.000
 C8   C7 #7      C6 #6      H6       63  64  64   5     0    -179.839     0.000   0.000   7.000   0.000
 C9   C7 #7      C6 #6      H6        4  64  64   5     0      -0.623     0.001   0.000   7.000   0.000
 C1_  N1 #1      C2 #2      H2        1  40   2   5     0     -10.185     0.116   0.000   3.700   0.000
 C1_  C2_ #12    O2_ #13    H21       1   1   6  21     0     -75.052     0.287   0.000   0.270   0.237
 C1_  C2_ #12    C3_ #14    O3_       1   1   1   6     0      79.643     1.410  -0.688   1.757   0.477
 C1_  C2_ #12    C3_ #14    C4_       1   1   1   1     5     -37.263     0.283   0.144  -0.547   1.126
 C1_  C2_ #12    C3_ #14    H3_       1   1   1   5     0    -161.421     0.010   0.639  -0.630   0.264
 C1_  O1_ #19    C4_ #16    C3_       1   6   1   1     5      -9.802    -0.551   0.000   0.243  -0.596
 C1_  O1_ #19    C4_ #16    C5_       1   6   1   1     0     111.760     1.157  -0.681   0.755   0.755
 C1_  O1_ #19    C4_ #16    H4_       1   6   1   5     0    -130.189     0.818   0.571   0.319   0.570
 C2_  C1_ #11    O1_ #19    C4_       1   1   6   1     5     -14.624    -0.497   0.000   0.243  -0.596
 C2_  C3_ #14    O3_ #15    H31       1   1   6  21     0    -178.395     0.001   0.000   0.270   0.237
 C2_  C3_ #14    C4_ #16    C5_       1   1   1   1     0     -87.690     0.879   0.103   0.681   0.332
 C2_  C3_ #14    C4_ #16    O1_       1   1   1   6     5      30.291     0.027   0.000   0.000   0.054
 C2_  C3_ #14    C4_ #16    H4_       1   1   1   5     0     147.080     0.017   0.639  -0.630   0.264
 O2_  C2_ #12    C1_ #11    O1_       6   1   1   6     0     152.907     0.720   0.408   1.397   0.961
 O2_  C2_ #12    C1_ #11    H1_       6   1   1   5     0      36.707    -0.115  -0.654   1.072   0.279
 O2_  C2_ #12    C3_ #14    O3_       6   1   1   6     0     -42.550     1.180   0.408   1.397   0.961
 O2_  C2_ #12    C3_ #14    C4_       6   1   1   1     0    -159.456     0.320  -0.688   1.757   0.477
 O2_  C2_ #12    C3_ #14    H3_       6   1   1   5     0      76.386     0.657  -0.654   1.072   0.279
 C3_  C2_ #12    C1_ #11    O1_       1   1   1   6     5      32.877     0.023   0.000   0.000   0.054
 C3_  C2_ #12    C1_ #11    H1_       1   1   1   5     0     -83.323    -0.178   0.639  -0.630   0.264
 C3_  C2_ #12    O2_ #13    H21       1   1   6  21     0      39.043     0.172   0.000   0.270   0.237
 C3_  C4_ #16    C5_ #17    O5_       1   1   1   6     0    -179.895     0.000  -0.688   1.757   0.477
 C3_  C4_ #16    C5_ #17    H51_      1   1   1   5     0      61.438    -0.013   0.639  -0.630   0.264
 C3_  C4_ #16    C5_ #17    H52_      1   1   1   5     0     -60.478     0.000   0.639  -0.630   0.264
 O3_  C3_ #14    C2_ #12    H2_       6   1   1   5     0    -162.837     0.131  -0.654   1.072   0.279
 O3_  C3_ #14    C4_ #16    C5_       6   1   1   1     0     157.742     0.371  -0.688   1.757   0.477
 O3_  C3_ #14    C4_ #16    O1_       6   1   1   6     0     -84.277     1.946   0.408   1.397   0.961
 O3_  C3_ #14    C4_ #16    H4_       6   1   1   5     0      32.512    -0.172  -0.654   1.072   0.279
 C4_  C3_ #14    C2_ #12    H2_       1   1   1   5     0      80.257    -0.171   0.639  -0.630   0.264
 C4_  C3_ #14    O3_ #15    H31       1   1   6  21     0     -67.264     0.238   0.000   0.270   0.237
 C4_  C5_ #17    O5_ #18    H5_       1   1   6  21     0     -44.123     0.170   0.000   0.270   0.237
 C4_  O1_ #19    C1_ #11    H1_       1   6   1   5     0     104.221     0.993   0.571   0.319   0.570
 C5_  C4_ #16    C3_ #14    H3_       1   1   1   5     0      35.590     0.460   0.639  -0.630   0.264
 O5_  C5_ #17    C4_ #16    O1_       6   1   1   6     0      62.302     1.397   0.408   1.397   0.961
 O5_  C5_ #17    C4_ #16    H4_       6   1   1   5     0     -53.517     0.180  -0.654   1.072   0.279
 O1_  C1_ #11    C2_ #12    H2_       6   1   1   5     0     -84.263     0.800  -0.654   1.072   0.279
 O1_  C4_ #16    C3_ #14    H3_       6   1   1   5     0     153.572     0.292  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H51_      6   1   1   5     0     -56.365     0.237  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H52_      6   1   1   5     0    -178.281     0.001  -0.654   1.072   0.279
 H2   C2 #2      C3 #3      H3        5   2   2   5     0       0.012     0.000   0.000  12.000   0.000
 H1_  C1_ #11    C2_ #12    H2_       5   1   1   5     0     159.537    -0.079   0.284  -1.386   0.314
 H2_  C2_ #12    O2_ #13    H21       5   1   6  21     0     160.639     0.068   0.596  -0.276   0.346
 H2_  C2_ #12    C3_ #14    H3_       5   1   1   5     0     -43.901    -0.370   0.284  -1.386   0.314
 H3_  C3_ #14    O3_ #15    H31       5   1   6  21     0      58.981     0.249   0.596  -0.276   0.346
 H3_  C3_ #14    C4_ #16    H4_       5   1   1   5     0     -89.640    -1.089   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H51_      5   1   1   5     0    -172.184    -0.011   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H52_      5   1   1   5     0      65.899    -0.947   0.284  -1.386   0.314
 H51_ C5_ #17    O5_ #18    H5_       5   1   6  21     0      77.433     0.167   0.596  -0.276   0.346
 H52_ C5_ #17    O5_ #18    H5_       5   1   6  21     0    -165.392     0.040   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    12.9648


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    87.459     8.987    38.706   -29.719    75.727     2.744

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      N1 #1       3.438    0.011    0.334   -0.323   27.912  3.890  0.072 
 N5 #5      C2 #2       3.532    0.040    0.373   -0.333    2.457  4.055  0.068 
 C6 #6      N1 #1       3.549    0.029    0.353   -0.323   -5.312  4.055  0.068 
 C6 #6      C2 #2       4.126   -0.067    0.083   -0.151   -0.552  4.193  0.068 
 C6 #6      C3 #3       3.486    0.189    0.639   -0.450   -1.769  4.193  0.068 
 C7 #7      C2 #2       3.593    0.081    0.452   -0.370   -0.065  4.193  0.068 
 C7 #7      C3 #3       3.442    0.249    0.738   -0.489   -0.245  4.193  0.068 
 C9 #9      N1 #1       3.389    0.146    0.569   -0.423  -21.555  4.032  0.068 
 C9 #9      C2 #2       4.632   -0.051    0.017   -0.068   -1.908  4.174  0.068 
 C9 #9      C3 #3       4.740   -0.046    0.013   -0.059   -6.752  4.174  0.068 
 C9 #9      N4 #4       3.600    0.011    0.320   -0.310   22.053  4.073  0.069 
 C9 #9      N5 #5       3.678   -0.033    0.216   -0.249  -25.407  4.032  0.068 
 N9 #10     N1 #1       4.275   -0.057    0.021   -0.078   23.658  3.890  0.072 
 N9 #10     C6 #6       3.633   -0.011    0.267   -0.278   -5.229  4.055  0.068 
 N9 #10     C8 #8       3.588    0.009    0.310   -0.302    2.578  4.055  0.068 
 C1_ #11    C3 #3       3.655   -0.013    0.258   -0.270   -7.897  4.075  0.067 
 C1_ #11    N4 #4       3.610   -0.033    0.223   -0.256   26.527  3.961  0.070 
 C1_ #11    C6 #6       4.563   -0.048    0.015   -0.063    6.486  4.075  0.067 
 C1_ #11    C7 #7       3.328    0.271    0.767   -0.496    0.909  4.075  0.067 
 C1_ #11    C9 #9       3.538    0.034    0.358   -0.324   32.325  4.053  0.067 
 C1_ #11    N9 #10      4.083   -0.065    0.041   -0.106  -29.055  3.914  0.070 
 C2_ #12    C2 #2       3.386    0.188    0.631   -0.443   -1.015  4.075  0.067 
 C2_ #12    C3 #3       4.369   -0.057    0.027   -0.084   -3.809  4.075  0.067 
 C2_ #12    N4 #4       4.294   -0.058    0.025   -0.082   12.856  3.961  0.070 
 C2_ #12    C7 #7       3.881   -0.060    0.123   -0.183    0.449  4.075  0.067 
 C2_ #12    C8 #8       3.243    0.432    1.018   -0.586   -1.432  4.075  0.067 
 C2_ #12    C9 #9       3.938   -0.065    0.096   -0.161   12.547  4.053  0.067 
 C2_ #12    N9 #10      4.348   -0.052    0.018   -0.070  -11.779  3.914  0.070 
 O2_ #13    N1 #1       3.227    0.067    0.440   -0.373   28.587  3.742  0.071 
 O2_ #13    C2 #2       4.330   -0.049    0.018   -0.067    2.577  3.936  0.063 
 O2_ #13    C7 #7       3.570   -0.025    0.212   -0.237   -1.185  3.936  0.063 
 O2_ #13    C8 #8       3.444    0.028    0.327   -0.299    4.369  3.936  0.063 
 O2_ #13    C9 #9       3.273    0.149    0.552   -0.403  -36.560  3.909  0.064 
 O2_ #13    N9 #10      3.481   -0.051    0.177   -0.228   35.629  3.742  0.071 
 C3_ #14    N1 #1       3.643   -0.051    0.173   -0.223  -10.446  3.914  0.070 
 C3_ #14    C2 #2       4.417   -0.055    0.023   -0.078   -1.041  4.075  0.067 
 C3_ #14    C8 #8       4.609   -0.046    0.013   -0.059   -1.349  4.075  0.067 
 O3_ #15    N1 #1       4.332   -0.044    0.010   -0.054   28.499  3.742  0.071 
 O3_ #15    C1_ #11     2.912    0.704    1.429   -0.725  -37.108  3.771  0.068 
 O3_ #15    O2_ #13     2.663    1.223    2.220   -0.997   42.454  3.558  0.076 
 C4_ #16    N1 #1       3.499   -0.008    0.282   -0.290  -10.867  3.914  0.070 
 C4_ #16    C2 #2       3.968   -0.065    0.093   -0.158   -1.157  4.075  0.067 
 C4_ #16    O2_ #13     3.642   -0.065    0.106   -0.171  -12.845  3.771  0.068 
 C5_ #17    N1 #1       4.056   -0.066    0.044   -0.111  -12.526  3.914  0.070 
 C5_ #17    C2 #2       4.018   -0.066    0.080   -0.146   -1.143  4.075  0.067 
 C5_ #17    C1_ #11     3.325    0.128    0.536   -0.407   13.412  3.938  0.068 
 C5_ #17    C2_ #12     3.160    0.383    0.949   -0.566    6.084  3.938  0.068 
 C5_ #17    O3_ #15     3.772   -0.068    0.068   -0.135  -12.406  3.771  0.068 
 O5_ #18    C2 #2       4.289   -0.051    0.021   -0.071    2.602  3.936  0.063 
 O5_ #18    C1_ #11     4.063   -0.057    0.026   -0.083  -35.634  3.771  0.068 
 O5_ #18    C2_ #12     4.330   -0.044    0.011   -0.055  -14.435  3.771  0.068 
 O5_ #18    C3_ #14     3.784   -0.068    0.065   -0.133  -12.370  3.771  0.068 
 O1_ #19    C2 #2       2.918    1.135    2.005   -0.870    2.350  3.936  0.063 
 O1_ #19    C3 #3       4.222   -0.054    0.025   -0.079    7.879  3.936  0.063 
 O1_ #19    C8 #8       3.665   -0.046    0.154   -0.200    2.538  3.936  0.063 
 O1_ #19    O2_ #13     3.643   -0.074    0.056   -0.131   25.678  3.558  0.076 
 O1_ #19    O3_ #15     3.068    0.072    0.472   -0.400   30.414  3.558  0.076 
 O1_ #19    O5_ #18     2.818    0.536    1.227   -0.692   33.063  3.558  0.076 
 H2 #20     N4 #4       3.254   -0.004    0.112   -0.116    6.790  3.633  0.028 
 H2 #20     C8 #8       3.252    0.029    0.163   -0.134   -0.765  3.793  0.025 
 H2 #20     C1_ #11     2.876    0.170    0.411   -0.241    8.288  3.599  0.028 
 H2 #20     C2_ #12     3.608   -0.028    0.027   -0.055    3.813  3.599  0.028 
 H2 #20     C4_ #16     3.579   -0.028    0.030   -0.058    3.843  3.599  0.028 
 H2 #20     C5_ #17     3.318   -0.018    0.078   -0.095    4.141  3.599  0.028 
 H2 #20     O5_ #18     3.370   -0.035    0.030   -0.065   -9.902  3.325  0.035 
 H2 #20     O1_ #19     2.694    0.166    0.443   -0.277  -10.164  3.325  0.035 
 H3 #21     N1 #1       3.304   -0.020    0.077   -0.097   -6.161  3.563  0.030 
 H3 #21     N5 #5       2.951    0.090    0.292   -0.202   -8.797  3.563  0.030 
 H3 #21     C8 #8       3.275    0.022    0.150   -0.128   -0.759  3.793  0.025 
 H3 #21     H2 #20      2.742   -0.014    0.059   -0.073    2.007  2.970  0.022 
 H6 #22     N4 #4       3.129    0.028    0.178   -0.150    7.059  3.633  0.028 
 H6 #22     C8 #8       3.243    0.032    0.168   -0.136   -0.767  3.793  0.025 
 H6 #22     C9 #9       2.975    0.182    0.412   -0.230    6.645  3.763  0.025 
 H6 #22     N9 #10      3.867   -0.024    0.010   -0.035   -7.084  3.563  0.030 
 H1_ #23    C2 #2       3.391   -0.003    0.099   -0.102    0.000  3.793  0.025 
 H1_ #23    C7 #7       3.161    0.065    0.225   -0.161    0.000  3.793  0.025 
 H1_ #23    C8 #8       2.706    0.704    1.140   -0.436    0.000  3.793  0.025 
 H1_ #23    C9 #9       2.999    0.159    0.377   -0.219    0.000  3.763  0.025 
 H1_ #23    N9 #10      3.336   -0.023    0.068   -0.091    0.000  3.563  0.030 
 H1_ #23    O2_ #13     2.641    0.236    0.550   -0.314    0.000  3.325  0.035 
 H1_ #23    C3_ #14     2.804    0.256    0.539   -0.283    0.000  3.599  0.028 
 H1_ #23    O3_ #15     2.791    0.077    0.298   -0.220    0.000  3.325  0.035 
 H1_ #23    C4_ #16     2.936    0.117    0.327   -0.211    0.000  3.599  0.028 
 H2_ #24    N1 #1       2.599    0.657    1.114   -0.457    0.000  3.563  0.030 
 H2_ #24    C2 #2       3.095    0.101    0.286   -0.184    0.000  3.793  0.025 
 H2_ #24    C3 #3       3.988   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H2_ #24    C8 #8       3.362    0.002    0.110   -0.108    0.000  3.793  0.025 
 H2_ #24    O3_ #15     3.329   -0.035    0.035   -0.070    0.000  3.325  0.035 
 H2_ #24    C4_ #16     2.774    0.299    0.602   -0.303    0.000  3.599  0.028 
 H2_ #24    C5_ #17     3.012    0.067    0.246   -0.179    0.000  3.599  0.028 
 H2_ #24    O1_ #19     2.860    0.037    0.225   -0.188    0.000  3.325  0.035 
 H2_ #24    H1_ #23     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H21 #25    C9 #9       3.357   -0.032    0.035   -0.066   20.977  3.384  0.032 
 H21 #25    C1_ #11     2.759    0.067    0.269   -0.202   23.019  3.276  0.033 
 H21 #25    C3_ #14     2.423    0.615    1.080   -0.465   11.278  3.276  0.033 
 H21 #25    O3_ #15     2.094    0.031    0.141   -0.110  -42.122  2.469  0.019 
 H21 #25    H1_ #23     2.568   -0.013    0.060   -0.073    0.000  2.792  0.021 
 H21 #25    H2_ #24     2.824   -0.021    0.018   -0.039    0.000  2.792  0.021 
 H3_ #26    C1_ #11     3.350   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H3_ #26    O2_ #13     2.875    0.030    0.212   -0.182    0.000  3.325  0.035 
 H3_ #26    C5_ #17     2.710    0.414    0.767   -0.352    0.000  3.599  0.028 
 H3_ #26    O1_ #19     3.341   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H3_ #26    H2_ #24     2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H3_ #26    H21 #25     2.937   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H31 #27    C2_ #12     3.235   -0.033    0.039   -0.072    8.492  3.276  0.033 
 H31 #27    C4_ #16     2.659    0.151    0.408   -0.256   10.297  3.276  0.033 
 H31 #27    H3_ #26     2.286    0.081    0.236   -0.155    0.000  2.792  0.021 
 H4_ #28    C1_ #11     3.122    0.020    0.162   -0.142    0.000  3.599  0.028 
 H4_ #28    C2_ #12     3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H4_ #28    O3_ #15     2.559    0.386    0.772   -0.386    0.000  3.325  0.035 
 H4_ #28    O5_ #18     2.627    0.257    0.583   -0.325    0.000  3.325  0.035 
 H4_ #28    H3_ #26     2.783   -0.017    0.049   -0.066    0.000  2.970  0.022 
 H4_ #28    H31 #27     2.417    0.017    0.125   -0.108    0.000  2.792  0.021 
 H51_ #29   N1 #1       3.613   -0.029    0.025   -0.054    0.000  3.563  0.030 
 H51_ #29   C2 #2       3.368    0.001    0.108   -0.107    0.000  3.793  0.025 
 H51_ #29   C1_ #11     3.215   -0.003    0.114   -0.117    0.000  3.599  0.028 
 H51_ #29   C2_ #12     2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H51_ #29   C3_ #14     2.837    0.213    0.475   -0.263    0.000  3.599  0.028 
 H51_ #29   O1_ #19     2.647    0.227    0.537   -0.310    0.000  3.325  0.035 
 H51_ #29   H2 #20      2.692   -0.008    0.074   -0.082    0.000  2.970  0.022 
 H51_ #29   H2_ #24     2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H51_ #29   H3_ #26     2.961   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H51_ #29   H4_ #28     3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H52_ #30   C2_ #12     3.716   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H52_ #30   C3_ #14     2.819    0.236    0.509   -0.274    0.000  3.599  0.028 
 H52_ #30   O1_ #19     3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H52_ #30   H3_ #26     2.568    0.018    0.129   -0.111    0.000  2.970  0.022 
 H52_ #30   H4_ #28     2.558    0.021    0.136   -0.114    0.000  2.970  0.022 
 H5_ #31    C4_ #16     2.432    0.588    1.043   -0.455   11.239  3.276  0.033 
 H5_ #31    O1_ #19     2.309   -0.015    0.044   -0.058  -31.535  2.469  0.019 
 H5_ #31    H2 #20      2.830   -0.021    0.018   -0.039    6.919  2.792  0.021 
 H5_ #31    H4_ #28     2.657   -0.019    0.039   -0.058    0.000  2.792  0.021 
 H5_ #31    H51_ #29    2.375    0.032    0.153   -0.121    0.000  2.792  0.021 
 H5_ #31    H52_ #30    2.831   -0.021    0.018   -0.039    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  N-FORMYL-L-METHIONYL-L-VALINE PEPSEQ A=2 MET*-VAL           981051406          

 
 
 New Structure Name/Conformational Index: BUYXEY10
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   C1 #2       C=ON   N1 #3       NC=O   C2 #4       CR  
 C3 #5       C=ON   O2 #6       O=CN   C4 #7       CR     C5 #8       CR  
 S1 #9       S      C6 #10      CR     N2 #11      NC=O   C7 #12      CR  
 C8 #13      CR     C9 #14      CR     C10 #15     CR     C11 #16     COO 
 O3 #17      OC=O   O4 #18      O=CO   H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HOCO   H5 #23      HC     H6 #24      HC  
 H7 #25      HNCO   H8 #26      HC     H9 #27      HC     H10 #28     HNCO
 H11 #29     HC     H12 #30     HC     H13 #31     HC     H14 #32     HC  
 H15 #33     HC     H16 #34     HC     H17 #35     HC     H18 #36     HC  
 H19 #37     HC     H20 #38     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    C1 #2         3    N1 #3        10    C2 #4         1
 C3 #5         3    O2 #6         7    C4 #7         1    C5 #8         1
 S1 #9        15    C6 #10        1    N2 #11       10    C7 #12        1
 C8 #13        1    C9 #14        1    C10 #15       1    C11 #16       3
 O3 #17        6    O4 #18        7    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22       24    H5 #23        5    H6 #24        5
 H7 #25       28    H8 #26        5    H9 #27        5    H10 #28      28
 H11 #29       5    H12 #30       5    H13 #31       5    H14 #32       5
 H15 #33       5    H16 #34       5    H17 #35       5    H18 #36       5
 H19 #37       5    H20 #38       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    N1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    O2 #6      0.000    C4 #7      0.000    C5 #8      0.000
 S1 #9      0.000    C6 #10     0.000    N2 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 O3 #17     0.000    O4 #18     0.000    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.000    H4 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H8 #26     0.000    H9 #27     0.000    H10 #28    0.000
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    C1 #2      0.570    N1 #3     -0.730    C2 #4      0.361
 C3 #5      0.569    O2 #6     -0.570    C4 #7      0.000    C5 #8      0.230
 S1 #9     -0.460    C6 #10     0.230    N2 #11    -0.730    C7 #12     0.361
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.659
 O3 #17    -0.650    O4 #18    -0.570    H1 #19     0.000    H2 #20     0.000
 H3 #21     0.060    H4 #22     0.500    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.370    H8 #26     0.000    H9 #27     0.000    H10 #28    0.370
 H11 #29    0.000    H12 #30    0.000    H13 #31    0.000    H14 #32    0.000
 H15 #33    0.000    H16 #34    0.000    H17 #35    0.000    H18 #36    0.000
 H19 #37    0.000    H20 #38    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.24765
 
 Bond Stretching          2.92901
 Angle Bending            5.12320
 Out-of-Plane Bending    -0.95509
 Stretch-Bend             0.52013
 Bond Torsion
     Rotatable Bonds      5.56819
     Ring Bonds           0.00000
     Total Torsion        5.56819
 Nonbonded
     vdW Repulsion       53.02102
     vdW Attraction     -34.68489
     Net vdW             18.33614
 Electrostatic          -33.76923
 
     RMS gradient =  2.55E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      C1 #2          7    3     0      1.222    1.222    0.000     0.000    12.950
 C1 #2      N1 #3          3   10     0      1.366    1.369   -0.003     0.004     5.829
 C1 #2      H3 #21         3    5     0      1.103    1.101    0.002     0.001     4.650
 N1 #3      C2 #4         10    1     0      1.457    1.436    0.021     0.144     4.664
 N1 #3      H7 #25        10   28     0      1.017    1.015    0.002     0.002     6.663
 C2 #4      C3 #5          1    3     0      1.542    1.492    0.050     0.680     4.190
 C2 #4      C4 #7          1    1     0      1.535    1.508    0.027     0.213     4.258
 C2 #4      H8 #26         1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #5      O2 #6          3    7     0      1.230    1.222    0.008     0.063    12.950
 C3 #5      N2 #11         3   10     0      1.379    1.369    0.010     0.043     5.829
 C4 #7      C5 #8          1    1     0      1.527    1.508    0.019     0.109     4.258
 C4 #7      H1 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #7      H11 #29        1    5     0      1.098    1.093    0.005     0.010     4.766
 C5 #8      S1 #9          1   15     0      1.827    1.805    0.022     0.093     2.893
 C5 #8      H12 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #8      H15 #33        1    5     0      1.095    1.093    0.002     0.001     4.766
 S1 #9      C6 #10        15    1     0      1.810    1.805    0.005     0.005     2.893
 C6 #10     H13 #31        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C6 #10     H17 #35        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #10     H18 #36        1    5     0      1.093    1.093    0.000     0.000     4.766
 N2 #11     C7 #12        10    1     0      1.469    1.436    0.033     0.341     4.664
 N2 #11     H10 #28       10   28     0      1.014    1.015   -0.001     0.000     6.663
 C7 #12     C8 #13         1    1     0      1.543    1.508    0.035     0.353     4.258
 C7 #12     C11 #16        1    3     0      1.531    1.492    0.039     0.433     4.190
 C7 #12     H9 #27         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #13     C9 #14         1    1     0      1.534    1.508    0.026     0.196     4.258
 C8 #13     C10 #15        1    1     0      1.532    1.508    0.024     0.174     4.258
 C8 #13     H2 #20         1    5     0      1.098    1.093    0.005     0.009     4.766
 C9 #14     H5 #23         1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #14     H6 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #14     H16 #34        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #15    H14 #32        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #15    H19 #37        1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #15    H20 #38        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #16    O3 #17         3    6     0      1.347    1.355   -0.008     0.031     5.801
 C11 #16    O4 #18         3    7     0      1.224    1.222    0.002     0.002    12.950
 O3 #17     H4 #22         6   24     0      0.980    0.981   -0.001     0.000     7.403

      TOTAL BOND STRAIN ENERGY =     2.9290


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      N1     7    3   10    0     125.039    127.152     -2.113      0.090      0.907
 O1   C1 #2      H3     7    3    5    0     122.788    123.439     -0.651      0.006      0.670
 N1   C1 #2      H3    10    3    5    0     112.171    111.761      0.410      0.003      0.874
 C1   N1 #3      C2     3   10    1    0     122.460    119.600      2.860      0.144      0.821
 C1   N1 #3      H7     3   10   28    0     119.345    120.277     -0.932      0.011      0.575
 C2   N1 #3      H7     1   10   28    0     116.934    120.066     -3.132      0.121      0.552
 N1   C2 #4      C3    10    1    3    0     107.166    102.655      4.511      0.274      0.634
 N1   C2 #4      C4    10    1    1    0     112.163    109.960      2.203      0.110      1.050
 N1   C2 #4      H8    10    1    5    0     109.178    107.646      1.532      0.038      0.740
 C3   C2 #4      C4     3    1    1    0     109.619    107.517      2.102      0.074      0.777
 C3   C2 #4      H8     3    1    5    0     108.097    108.385     -0.288      0.001      0.650
 C4   C2 #4      H8     1    1    5    0     110.481    110.549     -0.068      0.000      0.636
 C2   C3 #5      O2     1    3    7    0     122.203    124.410     -2.207      0.102      0.938
 C2   C3 #5      N2     1    3   10    0     114.727    112.735      1.992      0.084      0.984
 O2   C3 #5      N2     7    3   10    0     123.054    127.152     -4.098      0.343      0.907
 C2   C4 #7      C5     1    1    1    0     112.404    109.608      2.796      0.143      0.851
 C2   C4 #7      H1     1    1    5    0     108.904    110.549     -1.645      0.038      0.636
 C2   C4 #7      H11    1    1    5    0     109.381    110.549     -1.168      0.019      0.636
 C5   C4 #7      H1     1    1    5    0     109.726    110.549     -0.823      0.009      0.636
 C5   C4 #7      H11    1    1    5    0     109.808    110.549     -0.741      0.008      0.636
 H1   C4 #7      H11    5    1    5    0     106.436    108.836     -2.400      0.066      0.516
 C4   C5 #8      S1     1    1   15    0     111.589    107.397      4.192      0.278      0.743
 C4   C5 #8      H12    1    1    5    0     110.224    110.549     -0.325      0.001      0.636
 C4   C5 #8      H15    1    1    5    0     111.455    110.549      0.906      0.011      0.636
 S1   C5 #8      H12   15    1    5    0     106.506    109.609     -3.103      0.124      0.576
 S1   C5 #8      H15   15    1    5    0     109.285    109.609     -0.324      0.001      0.576
 H12  C5 #8      H15    5    1    5    0     107.583    108.836     -1.253      0.018      0.516
 C5   S1 #9      C6     1   15    1    0      99.717     97.335      2.382      0.202      1.654
 S1   C6 #10     H13   15    1    5    0     110.895    109.609      1.286      0.021      0.576
 S1   C6 #10     H17   15    1    5    0     108.967    109.609     -0.642      0.005      0.576
 S1   C6 #10     H18   15    1    5    0     110.518    109.609      0.909      0.010      0.576
 H13  C6 #10     H17    5    1    5    0     108.185    108.836     -0.651      0.005      0.516
 H13  C6 #10     H18    5    1    5    0     109.827    108.836      0.991      0.011      0.516
 H17  C6 #10     H18    5    1    5    0     108.377    108.836     -0.459      0.002      0.516
 C3   N2 #11     C7     3   10    1    0     120.819    119.600      1.219      0.027      0.821
 C3   N2 #11     H10    3   10   28    0     117.280    120.277     -2.997      0.116      0.575
 C7   N2 #11     H10    1   10   28    0     115.619    120.066     -4.447      0.247      0.552
 N2   C7 #12     C8    10    1    1    0     110.897    109.960      0.937      0.020      1.050
 N2   C7 #12     C11   10    1    3    0     105.394    102.655      2.739      0.102      0.634
 N2   C7 #12     H9    10    1    5    0     109.032    107.646      1.386      0.031      0.740
 C8   C7 #12     C11    1    1    3    0     111.266    107.517      3.749      0.233      0.777
 C8   C7 #12     H9     1    1    5    0     111.152    110.549      0.603      0.005      0.636
 C11  C7 #12     H9     3    1    5    0     108.910    108.385      0.525      0.004      0.650
 C7   C8 #13     C9     1    1    1    0     111.085    109.608      1.477      0.040      0.851
 C7   C8 #13     C10    1    1    1    0     111.926    109.608      2.318      0.099      0.851
 C7   C8 #13     H2     1    1    5    0     109.237    110.549     -1.312      0.024      0.636
 C9   C8 #13     C10    1    1    1    0     108.880    109.608     -0.728      0.010      0.851
 C9   C8 #13     H2     1    1    5    0     107.807    110.549     -2.742      0.107      0.636
 C10  C8 #13     H2     1    1    5    0     107.767    110.549     -2.782      0.110      0.636
 C8   C9 #14     H5     1    1    5    0     110.795    110.549      0.246      0.001      0.636
 C8   C9 #14     H6     1    1    5    0     111.419    110.549      0.870      0.010      0.636
 C8   C9 #14     H16    1    1    5    0     111.163    110.549      0.614      0.005      0.636
 H5   C9 #14     H6     5    1    5    0     107.207    108.836     -1.629      0.030      0.516
 H5   C9 #14     H16    5    1    5    0     107.970    108.836     -0.866      0.009      0.516
 H6   C9 #14     H16    5    1    5    0     108.120    108.836     -0.716      0.006      0.516
 C8   C10 #15    H14    1    1    5    0     111.380    110.549      0.831      0.010      0.636
 C8   C10 #15    H19    1    1    5    0     110.806    110.549      0.257      0.001      0.636
 C8   C10 #15    H20    1    1    5    0     111.239    110.549      0.690      0.007      0.636
 H14  C10 #15    H19    5    1    5    0     107.019    108.836     -1.817      0.038      0.516
 H14  C10 #15    H20    5    1    5    0     108.273    108.836     -0.563      0.004      0.516
 H19  C10 #15    H20    5    1    5    0     107.952    108.836     -0.884      0.009      0.516
 C7   C11 #16    O3     1    3    6    0     113.599    109.716      3.883      0.335      1.043
 C7   C11 #16    O4     1    3    7    0     125.715    124.410      1.305      0.035      0.938
 O3   C11 #16    O4     6    3    7    0     120.679    124.425     -3.746      0.365      1.155
 C11  O3 #17     H4     3    6   24    0     104.686    111.948     -7.262      0.708      0.583

     TOTAL ANGLE STRAIN ENERGY =     5.1232


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   C1 #2      N1     7    3   10    0     125.039     -2.113      0.000     -0.001      0.771
 N1   C1 #2      O1    10    3    7    0     125.039     -2.113     -0.003      0.005      0.353
 O1   C1 #2      H3     7    3    5    0     122.788     -0.651      0.000      0.000      0.805
 H3   C1 #2      O1     5    3    7    0     122.788     -0.651      0.002      0.000      0.032
 N1   C1 #2      H3    10    3    5    0     112.171      0.410     -0.003     -0.002      0.619
 H3   C1 #2      N1     5    3   10    0     112.171      0.410      0.002      0.000      0.169
 C1   N1 #3      C2     3   10    1    0     122.460      2.860     -0.003     -0.007      0.340
 C2   N1 #3      C1     1   10    3    0     122.460      2.860      0.021     -0.003     -0.021
 C1   N1 #3      H7     3   10   28    0     119.345     -0.932     -0.003      0.001      0.137
 H7   N1 #3      C1    28   10    3    0     119.345     -0.932      0.002      0.000      0.066
 C2   N1 #3      H7     1   10   28    0     116.934     -3.132      0.021     -0.026      0.155
 H7   N1 #3      C2    28   10    1    0     116.934     -3.132      0.002      0.001     -0.051
 N1   C2 #4      C3    10    1    3    0     107.166      4.511      0.021      0.047      0.195
 C3   C2 #4      N1     3    1   10    0     107.166      4.511      0.050      0.021      0.038
 N1   C2 #4      C4    10    1    1    0     112.163      2.203      0.021      0.040      0.338
 C4   C2 #4      N1     1    1   10    0     112.163      2.203      0.027      0.028      0.187
 N1   C2 #4      H8    10    1    5    0     109.178      1.532      0.021      0.021      0.261
 H8   C2 #4      N1     5    1   10    0     109.178      1.532      0.004      0.001      0.043
 C3   C2 #4      C4     3    1    1    0     109.619      2.102      0.050      0.024      0.092
 C4   C2 #4      C3     1    1    3    0     109.619      2.102      0.027      0.030      0.211
 C3   C2 #4      H8     3    1    5    0     108.097     -0.288      0.050     -0.006      0.157
 H8   C2 #4      C3     5    1    3    0     108.097     -0.288      0.004      0.000      0.115
 C4   C2 #4      H8     1    1    5    0     110.481     -0.068      0.027     -0.001      0.227
 H8   C2 #4      C4     5    1    1    0     110.481     -0.068      0.004      0.000      0.070
 C2   C3 #5      O2     1    3    7    0     122.203     -2.207      0.050     -0.043      0.154
 O2   C3 #5      C2     7    3    1    0     122.203     -2.207      0.008     -0.039      0.856
 C2   C3 #5      N2     1    3   10    0     114.727      1.992      0.050      0.056      0.223
 N2   C3 #5      C2    10    3    1    0     114.727      1.992      0.010      0.037      0.732
 O2   C3 #5      N2     7    3   10    0     123.054     -4.098      0.008     -0.066      0.771
 N2   C3 #5      O2    10    3    7    0     123.054     -4.098      0.010     -0.037      0.353
 C2   C4 #7      C5     1    1    1    0     112.404      2.796      0.027      0.039      0.206
 C5   C4 #7      C2     1    1    1    0     112.404      2.796      0.019      0.028      0.206
 C2   C4 #7      H1     1    1    5    0     108.904     -1.645      0.027     -0.025      0.227
 H1   C4 #7      C2     5    1    1    0     108.904     -1.645      0.003     -0.001      0.070
 C2   C4 #7      H11    1    1    5    0     109.381     -1.168      0.027     -0.018      0.227
 H11  C4 #7      C2     5    1    1    0     109.381     -1.168      0.005     -0.001      0.070
 C5   C4 #7      H1     1    1    5    0     109.726     -0.823      0.019     -0.009      0.227
 H1   C4 #7      C5     5    1    1    0     109.726     -0.823      0.003      0.000      0.070
 C5   C4 #7      H11    1    1    5    0     109.808     -0.741      0.019     -0.008      0.227
 H11  C4 #7      C5     5    1    1    0     109.808     -0.741      0.005     -0.001      0.070
 H1   C4 #7      H11    5    1    5    0     106.436     -2.400      0.003     -0.002      0.115
 H11  C4 #7      H1     5    1    5    0     106.436     -2.400      0.005     -0.004      0.115
 C4   C5 #8      S1     1    1   15    0     111.589      4.192      0.019      0.028      0.139
 S1   C5 #8      C4    15    1    1    0     111.589      4.192      0.022      0.049      0.217
 C4   C5 #8      H12    1    1    5    0     110.224     -0.325      0.019     -0.004      0.227
 H12  C5 #8      C4     5    1    1    0     110.224     -0.325      0.001      0.000      0.070
 C4   C5 #8      H15    1    1    5    0     111.455      0.906      0.019      0.010      0.227
 H15  C5 #8      C4     5    1    1    0     111.455      0.906      0.002      0.000      0.070
 S1   C5 #8      H12   15    1    5    0     106.506     -3.103      0.022     -0.043      0.255
 H12  C5 #8      S1     5    1   15    0     106.506     -3.103      0.001      0.000      0.018
 S1   C5 #8      H15   15    1    5    0     109.285     -0.324      0.022     -0.004      0.255
 H15  C5 #8      S1     5    1   15    0     109.285     -0.324      0.002      0.000      0.018
 H12  C5 #8      H15    5    1    5    0     107.583     -1.253      0.001      0.000      0.115
 H15  C5 #8      H12    5    1    5    0     107.583     -1.253      0.002     -0.001      0.115
 C5   S1 #9      C6     1   15    1    0      99.717      2.382      0.022      0.016      0.125
 C6   S1 #9      C5     1   15    1    0      99.717      2.382      0.005      0.004      0.125
 S1   C6 #10     H13   15    1    5    0     110.895      1.286      0.005      0.004      0.255
 H13  C6 #10     S1     5    1   15    0     110.895      1.286     -0.001      0.000      0.018
 S1   C6 #10     H17   15    1    5    0     108.967     -0.642      0.005     -0.002      0.255
 H17  C6 #10     S1     5    1   15    0     108.967     -0.642      0.000      0.000      0.018
 S1   C6 #10     H18   15    1    5    0     110.518      0.909      0.005      0.003      0.255
 H18  C6 #10     S1     5    1   15    0     110.518      0.909      0.000      0.000      0.018
 H13  C6 #10     H17    5    1    5    0     108.185     -0.651     -0.001      0.000      0.115
 H17  C6 #10     H13    5    1    5    0     108.185     -0.651      0.000      0.000      0.115
 H13  C6 #10     H18    5    1    5    0     109.827      0.991     -0.001      0.000      0.115
 H18  C6 #10     H13    5    1    5    0     109.827      0.991      0.000      0.000      0.115
 H17  C6 #10     H18    5    1    5    0     108.377     -0.459      0.000      0.000      0.115
 H18  C6 #10     H17    5    1    5    0     108.377     -0.459      0.000      0.000      0.115
 C3   N2 #11     C7     3   10    1    0     120.819      1.219      0.010      0.011      0.340
 C7   N2 #11     C3     1   10    3    0     120.819      1.219      0.033     -0.002     -0.021
 C3   N2 #11     H10    3   10   28    0     117.280     -2.997      0.010     -0.011      0.137
 H10  N2 #11     C3    28   10    3    0     117.280     -2.997     -0.001      0.001      0.066
 C7   N2 #11     H10    1   10   28    0     115.619     -4.447      0.033     -0.057      0.155
 H10  N2 #11     C7    28   10    1    0     115.619     -4.447     -0.001     -0.001     -0.051
 N2   C7 #12     C8    10    1    1    0     110.897      0.937      0.033      0.026      0.338
 C8   C7 #12     N2     1    1   10    0     110.897      0.937      0.035      0.015      0.187
 N2   C7 #12     C11   10    1    3    0     105.394      2.739      0.033      0.044      0.195
 C11  C7 #12     N2     3    1   10    0     105.394      2.739      0.039      0.010      0.038
 N2   C7 #12     H9    10    1    5    0     109.032      1.386      0.033      0.030      0.261
 H9   C7 #12     N2     5    1   10    0     109.032      1.386      0.003      0.000      0.043
 C8   C7 #12     C11    1    1    3    0     111.266      3.749      0.035      0.070      0.211
 C11  C7 #12     C8     3    1    1    0     111.266      3.749      0.039      0.034      0.092
 C8   C7 #12     H9     1    1    5    0     111.152      0.603      0.035      0.012      0.227
 H9   C7 #12     C8     5    1    1    0     111.152      0.603      0.003      0.000      0.070
 C11  C7 #12     H9     3    1    5    0     108.910      0.525      0.039      0.008      0.157
 H9   C7 #12     C11    5    1    3    0     108.910      0.525      0.003      0.000      0.115
 C7   C8 #13     C9     1    1    1    0     111.085      1.477      0.035      0.027      0.206
 C9   C8 #13     C7     1    1    1    0     111.085      1.477      0.026      0.020      0.206
 C7   C8 #13     C10    1    1    1    0     111.926      2.318      0.035      0.042      0.206
 C10  C8 #13     C7     1    1    1    0     111.926      2.318      0.024      0.029      0.206
 C7   C8 #13     H2     1    1    5    0     109.237     -1.312      0.035     -0.026      0.227
 H2   C8 #13     C7     5    1    1    0     109.237     -1.312      0.005     -0.001      0.070
 C9   C8 #13     C10    1    1    1    0     108.880     -0.728      0.026     -0.010      0.206
 C10  C8 #13     C9     1    1    1    0     108.880     -0.728      0.024     -0.009      0.206
 C9   C8 #13     H2     1    1    5    0     107.807     -2.742      0.026     -0.041      0.227
 H2   C8 #13     C9     5    1    1    0     107.807     -2.742      0.005     -0.003      0.070
 C10  C8 #13     H2     1    1    5    0     107.767     -2.782      0.024     -0.039      0.227
 H2   C8 #13     C10    5    1    1    0     107.767     -2.782      0.005     -0.003      0.070
 C8   C9 #14     H5     1    1    5    0     110.795      0.246      0.026      0.004      0.227
 H5   C9 #14     C8     5    1    1    0     110.795      0.246      0.002      0.000      0.070
 C8   C9 #14     H6     1    1    5    0     111.419      0.870      0.026      0.013      0.227
 H6   C9 #14     C8     5    1    1    0     111.419      0.870      0.002      0.000      0.070
 C8   C9 #14     H16    1    1    5    0     111.163      0.614      0.026      0.009      0.227
 H16  C9 #14     C8     5    1    1    0     111.163      0.614      0.002      0.000      0.070
 H5   C9 #14     H6     5    1    5    0     107.207     -1.629      0.002     -0.001      0.115
 H6   C9 #14     H5     5    1    5    0     107.207     -1.629      0.002     -0.001      0.115
 H5   C9 #14     H16    5    1    5    0     107.970     -0.866      0.002     -0.001      0.115
 H16  C9 #14     H5     5    1    5    0     107.970     -0.866      0.002     -0.001      0.115
 H6   C9 #14     H16    5    1    5    0     108.120     -0.716      0.002      0.000      0.115
 H16  C9 #14     H6     5    1    5    0     108.120     -0.716      0.002     -0.001      0.115
 C8   C10 #15    H14    1    1    5    0     111.380      0.831      0.024      0.012      0.227
 H14  C10 #15    C8     5    1    1    0     111.380      0.831      0.001      0.000      0.070
 C8   C10 #15    H19    1    1    5    0     110.806      0.257      0.024      0.004      0.227
 H19  C10 #15    C8     5    1    1    0     110.806      0.257      0.003      0.000      0.070
 C8   C10 #15    H20    1    1    5    0     111.239      0.690      0.024      0.010      0.227
 H20  C10 #15    C8     5    1    1    0     111.239      0.690      0.002      0.000      0.070
 H14  C10 #15    H19    5    1    5    0     107.019     -1.817      0.001     -0.001      0.115
 H19  C10 #15    H14    5    1    5    0     107.019     -1.817      0.003     -0.001      0.115
 H14  C10 #15    H20    5    1    5    0     108.273     -0.563      0.001      0.000      0.115
 H20  C10 #15    H14    5    1    5    0     108.273     -0.563      0.002      0.000      0.115
 H19  C10 #15    H20    5    1    5    0     107.952     -0.884      0.003     -0.001      0.115
 H20  C10 #15    H19    5    1    5    0     107.952     -0.884      0.002     -0.001      0.115
 C7   C11 #16    O3     1    3    6    0     113.599      3.883      0.039      0.130      0.338
 O3   C11 #16    C7     6    3    1    0     113.599      3.883     -0.008     -0.061      0.732
 C7   C11 #16    O4     1    3    7    0     125.715      1.305      0.039      0.020      0.154
 O4   C11 #16    C7     7    3    1    0     125.715      1.305      0.002      0.005      0.856
 O3   C11 #16    O4     6    3    7    0     120.679     -3.746     -0.008      0.040      0.494
 O4   C11 #16    O3     7    3    6    0     120.679     -3.746      0.002     -0.009      0.578
 C11  O3 #17     H4     3    6   24    0     104.686     -7.262     -0.008      0.033      0.215
 H4   O3 #17     C11   24    6    3    0     104.686     -7.262     -0.001      0.001      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5201


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   N1   H3 #21         7  3 10  5        -0.484       0.001      0.102
 O1   C1   H3   N1 #3          7  3  5 10         0.471       0.000      0.102
 N1   C1   H3   O1 #1         10  3  5  7        -0.428       0.000      0.102
 C1   N1   C2   H7 #25         3 10  1 28        11.509      -0.058     -0.020
 C1   N1   H7   C2 #4          3 10 28  1       -11.135      -0.054     -0.020
 C2   N1   H7   C1 #2          1 10 28  3        10.884      -0.052     -0.020
 C2   C3   O2   N2 #11         1  3  7 10         1.262       0.005      0.129
 C2   C3   N2   O2 #6          1  3 10  7        -1.176       0.004      0.129
 O2   C3   N2   C2 #4          7  3 10  1         1.274       0.005      0.129
 C3   N2   C7   H10 #28        3 10  1 28        25.573      -0.287     -0.020
 C3   N2   H10  C7 #12         3 10 28  1       -24.651      -0.266     -0.020
 C7   N2   H10  C3 #5          1 10 28  3        24.275      -0.258     -0.020
 C7   C11  O3   O4 #18         1  3  6  7        -0.779       0.002      0.141
 C7   C11  O4   O3 #17         1  3  7  6         0.879       0.002      0.141
 O3   C11  O4   C7 #12         6  3  7  1        -0.830       0.002      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9551


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   C1 #2      N1 #3      C2        7   3  10   1     0      -5.344    -0.408  -0.319   6.294  -0.147
 O1   C1 #2      N1 #3      H7        7   3  10  28     0    -172.112     0.081   1.435   4.975  -0.454
 C1   N1 #3      C2 #4      C3        3  10   1   3     0    -139.739     0.440   3.100  -2.529   1.494
 C1   N1 #3      C2 #4      C4        3  10   1   1     0      99.910     0.957  -1.027   0.694   0.948
 C1   N1 #3      C2 #4      H8        3  10   1   5     0     -22.889    -1.796  -2.099   1.363   0.021
 N1   C2 #4      C3 #5      O2       10   1   3   7     0     -20.908     2.244   0.338   2.772   2.145
 N1   C2 #4      C3 #5      N2       10   1   3  10     0     160.482     0.445   0.548   0.000   1.795
 N1   C2 #4      C4 #7      C5       10   1   1   1     0     -68.169     0.014   0.000   0.000   0.300
 N1   C2 #4      C4 #7      H1       10   1   1   5     0     170.023     0.028   0.000   0.000   0.427
 N1   C2 #4      C4 #7      H11      10   1   1   5     0      54.078     0.010   0.000   0.000   0.427
 C2   N1 #3      C1 #2      H3        1  10   3   5     0     175.179     0.072  -0.183   6.314   1.753
 C2   C3 #5      N2 #11     C7        1   3  10   1     0     168.767     0.283   0.647   6.159   0.507
 C2   C3 #5      N2 #11     H10       1   3  10  28     0      17.823     1.327  -0.294   5.805   1.342
 C2   C4 #7      C5 #8      S1        1   1   1  15     0    -178.187     0.001  -0.714   0.698   0.000
 C2   C4 #7      C5 #8      H12       1   1   1   5     0      63.687    -0.043   0.639  -0.630   0.264
 C2   C4 #7      C5 #8      H15       1   1   1   5     0     -55.698     0.073   0.639  -0.630   0.264
 C3   C2 #4      N1 #3      H7        3   1  10  28     0      27.329     0.363   0.079   0.280   0.402
 C3   C2 #4      C4 #7      C5        3   1   1   1     0     172.914     0.003   0.066  -0.156   0.143
 C3   C2 #4      C4 #7      H1        3   1   1   5     0      51.106    -0.173  -0.256   0.058   0.000
 C3   C2 #4      C4 #7      H11       3   1   1   5     0     -64.839    -0.135  -0.256   0.058   0.000
 C3   N2 #11     C7 #12     C8        3  10   1   1     0     149.611     0.591  -1.027   0.694   0.948
 C3   N2 #11     C7 #12     C11       3  10   1   3     0     -89.871    -0.234   3.100  -2.529   1.494
 C3   N2 #11     C7 #12     H9        3  10   1   5     0      26.909    -1.694  -2.099   1.363   0.021
 O2   C3 #5      C2 #4      C4        7   3   1   1     0     101.049     0.719   0.825   0.139   0.325
 O2   C3 #5      C2 #4      H8        7   3   1   5     0    -138.467    -0.294   0.659  -1.407   0.308
 O2   C3 #5      N2 #11     C7        7   3  10   1     0      -9.831    -0.271  -0.319   6.294  -0.147
 O2   C3 #5      N2 #11     H10       7   3  10  28     0    -160.774     0.474   1.435   4.975  -0.454
 C4   C2 #4      N1 #3      H7        1   1  10  28     0     -93.022     0.071   0.552  -0.380   0.326
 C4   C2 #4      C3 #5      N2        1   1   3  10     0     -77.561     0.770  -0.927   1.112   1.388
 C4   C5 #8      S1 #9      C6        1   1  15   1     0      76.215    -0.420  -1.047   0.170   0.398
 C5   C4 #7      C2 #4      H8        1   1   1   5     0      53.890     0.103   0.639  -0.630   0.264
 C5   S1 #9      C6 #10     H13       1  15   1   5     0     -66.650     0.617   1.143  -0.231   0.447
 C5   S1 #9      C6 #10     H17       1  15   1   5     0     174.375     0.010   1.143  -0.231   0.447
 C5   S1 #9      C6 #10     H18       1  15   1   5     0      55.391     0.746   1.143  -0.231   0.447
 S1   C5 #8      C4 #7      H1       15   1   1   5     0     -56.848     0.434   1.142  -0.644   0.367
 S1   C5 #8      C4 #7      H11      15   1   1   5     0      59.808     0.377   1.142  -0.644   0.367
 C6   S1 #9      C5 #8      H12       1  15   1   5     0    -163.453     0.084   1.143  -0.231   0.447
 C6   S1 #9      C5 #8      H15       1  15   1   5     0     -47.510     0.878   1.143  -0.231   0.447
 N2   C3 #5      C2 #4      H8       10   3   1   5     0      42.922    -0.019  -0.412   0.693   0.087
 N2   C7 #12     C8 #13     C9       10   1   1   1     0     -58.598     0.000   0.000   0.000   0.300
 N2   C7 #12     C8 #13     C10      10   1   1   1     0     179.461     0.000   0.000   0.000   0.300
 N2   C7 #12     C8 #13     H2       10   1   1   5     0      60.197     0.000   0.000   0.000   0.427
 N2   C7 #12     C11 #16    O3       10   1   3   6     0     146.346     0.301   0.000   0.400   0.300
 N2   C7 #12     C11 #16    O4       10   1   3   7     0     -34.613     2.018   0.338   2.772   2.145
 C7   C8 #13     C9 #14     H5        1   1   1   5     0    -178.736     0.000   0.639  -0.630   0.264
 C7   C8 #13     C9 #14     H6        1   1   1   5     0      61.996    -0.021   0.639  -0.630   0.264
 C7   C8 #13     C9 #14     H16       1   1   1   5     0     -58.676     0.026   0.639  -0.630   0.264
 C7   C8 #13     C10 #15    H14       1   1   1   5     0     -64.622    -0.054   0.639  -0.630   0.264
 C7   C8 #13     C10 #15    H19       1   1   1   5     0     176.365     0.000   0.639  -0.630   0.264
 C7   C8 #13     C10 #15    H20       1   1   1   5     0      56.270     0.064   0.639  -0.630   0.264
 C7   C11 #16    O3 #17     H4        1   3   6  24     0    -178.164     0.004  -1.166   5.078  -0.545
 C8   C7 #12     N2 #11     H10       1   1  10  28     0     -58.991     0.139   0.552  -0.380   0.326
 C8   C7 #12     C11 #16    O3        1   1   3   6     0     -93.379    -0.268  -0.117  -0.333   0.202
 C8   C7 #12     C11 #16    O4        1   1   3   7     0      85.662     0.708   0.825   0.139   0.325
 C9   C8 #13     C7 #12     C11       1   1   1   3     0    -175.567     0.001   0.066  -0.156   0.143
 C9   C8 #13     C7 #12     H9        1   1   1   5     0      62.867    -0.032   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H14       1   1   1   5     0     172.182     0.002   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H19       1   1   1   5     0      53.169     0.116   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H20       1   1   1   5     0     -66.926    -0.080   0.639  -0.630   0.264
 C10  C8 #13     C7 #12     C11       1   1   1   3     0      62.493    -0.074   0.066  -0.156   0.143
 C10  C8 #13     C7 #12     H9        1   1   1   5     0     -59.073     0.020   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H5        1   1   1   5     0     -55.039     0.084   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H6        1   1   1   5     0    -174.307     0.001   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H16       1   1   1   5     0      65.022    -0.059   0.639  -0.630   0.264
 C11  C7 #12     N2 #11     H10       3   1  10  28     0      61.527     0.275   0.079   0.280   0.402
 C11  C7 #12     C8 #13     H2        3   1   1   5     0     -56.772    -0.158  -0.256   0.058   0.000
 O3   C11 #16    C7 #12     H9        6   3   1   5     0      29.484     0.018   0.000  -0.624   0.330
 O4   C11 #16    C7 #12     H9        7   3   1   5     0    -151.476    -0.139   0.659  -1.407   0.308
 O4   C11 #16    O3 #17     H4        7   3   6  24     0       2.742     1.617   1.662   6.152  -0.058
 H1   C4 #7      C2 #4      H8        5   1   1   5     0     -67.917    -0.981   0.284  -1.386   0.314
 H1   C4 #7      C5 #8      H12       5   1   1   5     0    -174.973    -0.005   0.284  -1.386   0.314
 H1   C4 #7      C5 #8      H15       5   1   1   5     0      65.641    -0.943   0.284  -1.386   0.314
 H2   C8 #13     C7 #12     H9        5   1   1   5     0    -178.338    -0.001   0.284  -1.386   0.314
 H2   C8 #13     C9 #14     H5        5   1   1   5     0      61.612    -0.863   0.284  -1.386   0.314
 H2   C8 #13     C9 #14     H6        5   1   1   5     0     -57.656    -0.770   0.284  -1.386   0.314
 H2   C8 #13     C9 #14     H16       5   1   1   5     0    -178.327    -0.001   0.284  -1.386   0.314
 H2   C8 #13     C10 #15    H14       5   1   1   5     0      55.505    -0.715   0.284  -1.386   0.314
 H2   C8 #13     C10 #15    H19       5   1   1   5     0     -63.508    -0.902   0.284  -1.386   0.314
 H2   C8 #13     C10 #15    H20       5   1   1   5     0     176.397    -0.002   0.284  -1.386   0.314
 H3   C1 #2      N1 #3      H7        5   3  10  28     0       8.411     0.179  -0.388   5.972   0.459
 H7   N1 #3      C2 #4      H8       28  10   1   5     0     144.179     0.120  -0.616   0.000   0.274
 H8   C2 #4      C4 #7      H11       5   1   1   5     0     176.137    -0.003   0.284  -1.386   0.314
 H9   C7 #12     N2 #11     H10       5   1  10  28     0     178.307     0.000  -0.616   0.000   0.274
 H11  C4 #7      C5 #8      H12       5   1   1   5     0     -58.318    -0.786   0.284  -1.386   0.314
 H11  C4 #7      C5 #8      H15       5   1   1   5     0    -177.703    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.5682


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.865    18.336    53.021   -34.685   -33.769     5.568

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #1       2.861    0.813    1.577   -0.764  -17.610  3.747  0.067 
 C3 #5      O1 #1       4.176   -0.050    0.018   -0.068  -25.487  3.776  0.066 
 C3 #5      C1 #2       3.618   -0.028    0.226   -0.254   22.023  3.984  0.068 
 O2 #6      C1 #2       3.945   -0.061    0.037   -0.099  -27.007  3.776  0.066 
 O2 #6      N1 #3       2.687    1.721    2.861   -1.140   37.872  3.717  0.070 
 C4 #7      O1 #1       3.660   -0.065    0.090   -0.155    0.000  3.747  0.067 
 C4 #7      C1 #2       3.403    0.074    0.437   -0.364    0.000  3.961  0.068 
 C4 #7      O2 #6       3.333   -0.001    0.284   -0.285    0.000  3.747  0.067 
 C5 #8      O1 #1       3.333    0.000    0.285   -0.285  -12.869  3.747  0.067 
 C5 #8      C1 #2       3.442    0.045    0.383   -0.338   12.465  3.961  0.068 
 C5 #8      N1 #3       3.084    0.535    1.191   -0.656  -13.346  3.914  0.070 
 C5 #8      C3 #5       3.888   -0.067    0.086   -0.153    8.277  3.961  0.068 
 S1 #9      N1 #3       4.761   -0.085    0.022   -0.107   23.179  4.162  0.130 
 S1 #9      C2 #4       4.180   -0.128    0.128   -0.256   -9.781  4.180  0.128 
 C6 #10     C4 #7       3.354    0.099    0.484   -0.385    0.000  3.938  0.068 
 N2 #11     N1 #3       3.646   -0.057    0.163   -0.220   35.921  3.890  0.072 
 N2 #11     C4 #7       3.134    0.410    1.002   -0.592    0.000  3.914  0.070 
 N2 #11     C5 #8       4.460   -0.047    0.013   -0.059  -12.364  3.914  0.070 
 C7 #12     C2 #4       3.838   -0.066    0.094   -0.160    8.353  3.938  0.068 
 C7 #12     O2 #6       2.819    0.994    1.834   -0.840  -17.867  3.747  0.067 
 C7 #12     C4 #7       4.379   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C8 #13     C3 #5       3.723   -0.055    0.148   -0.203    0.000  3.961  0.068 
 C8 #13     O2 #6       4.190   -0.048    0.015   -0.064    0.000  3.747  0.067 
 C9 #14     C3 #5       3.984   -0.068    0.063   -0.130    0.000  3.961  0.068 
 C9 #14     N2 #11      2.957    0.988    1.847   -0.859    0.000  3.914  0.070 
 C10 #15    N2 #11      3.843   -0.069    0.088   -0.157    0.000  3.914  0.070 
 C11 #16    C2 #4       4.388   -0.051    0.018   -0.069   17.804  3.961  0.068 
 C11 #16    C3 #5       3.200    0.375    0.937   -0.562   28.732  3.984  0.068 
 C11 #16    O2 #6       3.484   -0.042    0.181   -0.222  -35.299  3.776  0.066 
 C11 #16    C4 #7       4.412   -0.050    0.017   -0.067    0.000  3.961  0.068 
 C11 #16    C9 #14      3.897   -0.067    0.084   -0.151    0.000  3.961  0.068 
 C11 #16    C10 #15     3.052    0.727    1.461   -0.734    0.000  3.961  0.068 
 O3 #17     C3 #5       4.125   -0.055    0.023   -0.078  -29.417  3.799  0.067 
 O3 #17     O2 #6       4.037   -0.050    0.013   -0.063   30.104  3.526  0.076 
 O3 #17     N2 #11      3.534   -0.060    0.146   -0.207   32.975  3.742  0.071 
 O3 #17     C8 #13      3.274    0.047    0.388   -0.341    0.000  3.771  0.068 
 O3 #17     C10 #15     3.188    0.124    0.529   -0.405    0.000  3.771  0.068 
 O4 #18     C3 #5       3.557   -0.054    0.139   -0.194  -29.857  3.776  0.066 
 O4 #18     C4 #7       4.019   -0.057    0.027   -0.084    0.000  3.747  0.067 
 O4 #18     N2 #11      2.761    1.232    2.190   -0.958   36.871  3.717  0.070 
 O4 #18     C8 #13      3.273    0.033    0.354   -0.321    0.000  3.747  0.067 
 O4 #18     C10 #15     3.923   -0.062    0.037   -0.098    0.000  3.747  0.067 
 H1 #19     N1 #3       3.407   -0.027    0.052   -0.080    0.000  3.563  0.030 
 H1 #19     C3 #5       2.663    0.572    0.982   -0.409    0.000  3.633  0.027 
 H1 #19     O2 #6       3.620   -0.028    0.010   -0.038    0.000  3.280  0.036 
 H1 #19     S1 #9       2.938    0.720    1.304   -0.584    0.000  3.929  0.044 
 H1 #19     C6 #10      2.909    0.139    0.362   -0.224    0.000  3.599  0.028 
 H1 #19     N2 #11      2.783    0.261    0.556   -0.295    0.000  3.563  0.030 
 H1 #19     C11 #16     3.734   -0.027    0.019   -0.046    0.000  3.633  0.027 
 H1 #19     O4 #18      3.141   -0.033    0.063   -0.096    0.000  3.280  0.036 
 H2 #20     N2 #11      2.728    0.349    0.684   -0.335    0.000  3.563  0.030 
 H2 #20     C11 #16     2.747    0.385    0.721   -0.336    0.000  3.633  0.027 
 H2 #20     O4 #18      3.073   -0.028    0.082   -0.111    0.000  3.280  0.036 
 H3 #21     C2 #4       3.411   -0.024    0.055   -0.080    1.559  3.599  0.028 
 H4 #22     C7 #12      3.226   -0.033    0.040   -0.073   13.728  3.276  0.033 
 H4 #22     O4 #18      2.222   -0.008    0.062   -0.071  -31.237  2.443  0.019 
 H5 #23     C7 #12      3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H5 #23     C10 #15     2.702    0.432    0.791   -0.359    0.000  3.599  0.028 
 H5 #23     H2 #20      2.495    0.047    0.180   -0.134    0.000  2.970  0.022 
 H6 #24     C3 #5       3.579   -0.027    0.033   -0.061    0.000  3.633  0.027 
 H6 #24     N2 #11      2.651    0.513    0.915   -0.403    0.000  3.563  0.030 
 H6 #24     C7 #12      2.816    0.240    0.516   -0.276    0.000  3.599  0.028 
 H6 #24     C10 #15     3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H6 #24     H2 #20      2.478    0.055    0.195   -0.140    0.000  2.970  0.022 
 H7 #25     C3 #5       2.500    0.444    0.839   -0.395   20.563  3.299  0.033 
 H7 #25     O2 #6       2.277   -0.014    0.046   -0.060  -30.102  2.443  0.019 
 H7 #25     C4 #7       3.035   -0.023    0.086   -0.109    0.000  3.276  0.033 
 H7 #25     H3 #21      2.289    0.080    0.233   -0.154    2.364  2.792  0.021 
 H8 #26     O1 #1       2.521    0.403    0.801   -0.398    0.000  3.280  0.036 
 H8 #26     C1 #2       2.590    0.794    1.283   -0.489    0.000  3.633  0.027 
 H8 #26     O2 #6       3.200   -0.035    0.050   -0.085    0.000  3.280  0.036 
 H8 #26     C5 #8       2.756    0.330    0.646   -0.317    0.000  3.599  0.028 
 H8 #26     N2 #11      2.606    0.635    1.084   -0.449    0.000  3.563  0.030 
 H8 #26     H1 #19      2.550    0.024    0.141   -0.116    0.000  2.970  0.022 
 H8 #26     H7 #25      2.934   -0.019    0.011   -0.031    0.000  2.792  0.021 
 H9 #27     C3 #5       2.589    0.796    1.286   -0.490    0.000  3.633  0.027 
 H9 #27     O2 #6       2.438    0.632    1.126   -0.493    0.000  3.280  0.036 
 H9 #27     C9 #14      2.822    0.232    0.504   -0.272    0.000  3.599  0.028 
 H9 #27     C10 #15     2.807    0.252    0.534   -0.282    0.000  3.599  0.028 
 H9 #27     O3 #17      2.501    0.529    0.976   -0.446    0.000  3.325  0.035 
 H9 #27     O4 #18      3.261   -0.036    0.039   -0.075    0.000  3.280  0.036 
 H9 #27     H2 #20      3.087   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H10 #28    C2 #4       2.562    0.284    0.609   -0.325   12.738  3.276  0.033 
 H10 #28    C4 #7       2.908    0.001    0.145   -0.144    0.000  3.276  0.033 
 H10 #28    C8 #13      2.756    0.069    0.272   -0.203    0.000  3.276  0.033 
 H10 #28    C9 #14      3.305   -0.033    0.029   -0.062    0.000  3.276  0.033 
 H10 #28    C11 #16     2.661    0.168    0.432   -0.264   22.397  3.299  0.033 
 H10 #28    H1 #19      2.311    0.065    0.209   -0.144    0.000  2.792  0.021 
 H10 #28    H2 #20      2.583   -0.014    0.056   -0.070    0.000  2.792  0.021 
 H10 #28    H6 #24      2.857   -0.021    0.016   -0.036    0.000  2.792  0.021 
 H10 #28    H8 #26      2.470    0.003    0.097   -0.094    0.000  2.792  0.021 
 H11 #29    C1 #2       3.765   -0.026    0.017   -0.043    0.000  3.633  0.027 
 H11 #29    N1 #3       2.693    0.418    0.782   -0.364    0.000  3.563  0.030 
 H11 #29    C3 #5       2.783    0.320    0.629   -0.309    0.000  3.633  0.027 
 H11 #29    O2 #6       3.230   -0.036    0.044   -0.080    0.000  3.280  0.036 
 H11 #29    S1 #9       2.967    0.635    1.184   -0.549    0.000  3.929  0.044 
 H11 #29    C6 #10      3.841   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H11 #29    N2 #11      3.596   -0.030    0.026   -0.056    0.000  3.563  0.030 
 H11 #29    H7 #25      2.905   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H11 #29    H8 #26      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H12 #30    O1 #1       2.887    0.010    0.176   -0.166    0.000  3.280  0.036 
 H12 #30    C1 #2       2.893    0.176    0.417   -0.241    0.000  3.633  0.027 
 H12 #30    N1 #3       2.807    0.228    0.508   -0.279    0.000  3.563  0.030 
 H12 #30    C2 #4       2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H12 #30    C6 #10      3.720   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H12 #30    H1 #19      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H12 #30    H8 #26      3.127   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H12 #30    H11 #29     2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H13 #31    C4 #7       3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 H13 #31    C5 #8       3.019    0.063    0.239   -0.176    0.000  3.599  0.028 
 H13 #31    H1 #19      2.312    0.198    0.417   -0.219    0.000  2.970  0.022 
 H14 #32    C7 #12      2.850    0.197    0.452   -0.255    0.000  3.599  0.028 
 H14 #32    C9 #14      3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H14 #32    C11 #16     2.762    0.357    0.681   -0.324    0.000  3.633  0.027 
 H14 #32    O3 #17      2.685    0.177    0.460   -0.283    0.000  3.325  0.035 
 H14 #32    O4 #18      3.497   -0.032    0.016   -0.048    0.000  3.280  0.036 
 H14 #32    H2 #20      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H15 #33    O1 #1       3.074   -0.028    0.082   -0.111    0.000  3.280  0.036 
 H15 #33    C1 #2       3.548   -0.027    0.037   -0.064    0.000  3.633  0.027 
 H15 #33    N1 #3       3.446   -0.028    0.046   -0.074    0.000  3.563  0.030 
 H15 #33    C2 #4       2.781    0.288    0.587   -0.298    0.000  3.599  0.028 
 H15 #33    C6 #10      2.825    0.228    0.499   -0.270    0.000  3.599  0.028 
 H15 #33    H1 #19      2.552    0.023    0.139   -0.116    0.000  2.970  0.022 
 H15 #33    H8 #26      2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H15 #33    H11 #29     3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H15 #33    H13 #31     3.150   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H16 #34    N2 #11      3.308   -0.021    0.076   -0.097    0.000  3.563  0.030 
 H16 #34    C7 #12      2.786    0.282    0.577   -0.295    0.000  3.599  0.028 
 H16 #34    C10 #15     2.789    0.277    0.571   -0.293    0.000  3.599  0.028 
 H16 #34    H2 #20      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H16 #34    H9 #27      2.626    0.003    0.099   -0.096    0.000  2.970  0.022 
 H17 #35    C5 #8       3.760   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H18 #36    C4 #7       3.661   -0.028    0.023   -0.050    0.000  3.599  0.028 
 H18 #36    C5 #8       2.907    0.140    0.365   -0.224    0.000  3.599  0.028 
 H18 #36    H15 #33     2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H19 #37    C7 #12      3.502   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H19 #37    C9 #14      2.687    0.464    0.836   -0.372    0.000  3.599  0.028 
 H19 #37    H2 #20      2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H19 #37    H5 #23      2.429    0.085    0.244   -0.159    0.000  2.970  0.022 
 H19 #37    H16 #34     3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H20 #38    C7 #12      2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H20 #38    C9 #14      2.806    0.254    0.536   -0.282    0.000  3.599  0.028 
 H20 #38    C11 #16     3.396   -0.021    0.064   -0.085    0.000  3.633  0.027 
 H20 #38    O3 #17      3.226   -0.034    0.052   -0.086    0.000  3.325  0.035 
 H20 #38    H2 #20      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H20 #38    H5 #23      3.120   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H20 #38    H9 #27      2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H20 #38    H16 #34     2.656   -0.003    0.087   -0.089    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  3-BENZOYLIMINO-4-METHYL-1,2,4-OXATHIAZANE (NEUTRON STUDY, A 981051406          

 
 
 New Structure Name/Conformational Index: BYITOT02

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S           2
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       -OS    S2 #2       S      C3 #3       C=N    N4 #4       NC=N
 C5 #5       CR     C6 #6       CR     N7 #7       N=C    C8 #8       C=ON
 O9 #9       O=CN   C10 #10     CB     C11 #11     CB     C12 #12     CB  
 C13 #13     CB     C14 #14     CB     C15 #15     CB     C16 #16     CR  
 H51 #17     HC     H52 #18     HC     H61 #19     HC     H62 #20     HC  
 H11 #21     HC     H12 #22     HC     H13 #23     HC     H14 #24     HC  
 H15 #25     HC     H161 #26    HC     H162 #27    HC     H163 #28    HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    S2 #2        15    C3 #3         3    N4 #4        40
 C5 #5         1    C6 #6         1    N7 #7         9    C8 #8         3
 O9 #9         7    C10 #10      37    C11 #11      37    C12 #12      37
 C13 #13      37    C14 #14      37    C15 #15      37    C16 #16       1
 H51 #17       5    H52 #18       5    H61 #19       5    H62 #20       5
 H11 #21       5    H12 #22       5    H13 #23       5    H14 #24       5
 H15 #25       5    H161 #26      5    H162 #27      5    H163 #28      5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    S2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N7 #7      0.000    C8 #8      0.000
 O9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 H51 #17    0.000    H52 #18    0.000    H61 #19    0.000    H62 #20    0.000
 H11 #21    0.000    H12 #22    0.000    H13 #23    0.000    H14 #24    0.000
 H15 #25    0.000    H161 #26   0.000    H162 #27   0.000    H163 #28   0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.287    S2 #2     -0.134    C3 #3      0.641    N4 #4     -0.788
 C5 #5      0.369    C6 #6      0.280    N7 #7     -0.661    C8 #8      0.695
 O9 #9     -0.570    C10 #10    0.086    C11 #11   -0.150    C12 #12   -0.150
 C13 #13   -0.150    C14 #14   -0.150    C15 #15   -0.150    C16 #16    0.369
 H51 #17    0.000    H52 #18    0.000    H61 #19    0.000    H62 #20    0.000
 H11 #21    0.150    H12 #22    0.150    H13 #23    0.150    H14 #24    0.150
 H15 #25    0.150    H161 #26   0.000    H162 #27   0.000    H163 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.10909
 
 Bond Stretching          3.05623
 Angle Bending            5.85505
 Out-of-Plane Bending    -0.15002
 Stretch-Bend             0.62971
 Bond Torsion
     Rotatable Bonds      3.82066
     Ring Bonds          -1.13835
     Total Torsion        2.68231
 Nonbonded
     vdW Repulsion       65.41425
     vdW Attraction     -32.68089
     Net vdW             32.73336
 Electrostatic          -17.69755
 
     RMS gradient =  2.80E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 O1 #1      S2 #2          6   15     0      1.667    1.661    0.006     0.012     4.757
 O1 #1      C6 #6          6    1     0      1.423    1.418    0.005     0.008     5.047
 S2 #2      C3 #3         15    3     0      1.791    1.748    0.043     0.429     3.536
 C3 #3      N4 #4          3   40     0      1.398    1.370    0.028     0.332     6.110
 C3 #3      N7 #7          3    9     0      1.302    1.290    0.012     0.106    10.077
 N4 #4      C5 #5         40    1     0      1.471    1.446    0.025     0.205     4.922
 N4 #4      C16 #16       40    1     0      1.462    1.446    0.016     0.086     4.922
 C5 #5      C6 #6          1    1     0      1.522    1.508    0.014     0.058     4.258
 C5 #5      H51 #17        1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #5      H52 #18        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H61 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      H62 #20        1    5     0      1.098    1.093    0.005     0.007     4.766
 N7 #7      C8 #8          9    3     1      1.370    1.364    0.006     0.018     6.273
 C8 #8      O9 #9          3    7     0      1.226    1.222    0.004     0.013    12.950
 C8 #8      C10 #10        3   37     1      1.496    1.457    0.039     0.447     4.488
 C10 #10    C11 #11       37   37     0      1.402    1.374    0.028     0.289     5.573
 C10 #10    C15 #15       37   37     0      1.402    1.374    0.028     0.292     5.573
 C11 #11    C12 #12       37   37     0      1.396    1.374    0.022     0.189     5.573
 C11 #11    H11 #21       37    5     0      1.088    1.084    0.004     0.007     5.306
 C12 #12    C13 #13       37   37     0      1.394    1.374    0.020     0.160     5.573
 C12 #12    H12 #22       37    5     0      1.087    1.084    0.003     0.004     5.306
 C13 #13    C14 #14       37   37     0      1.395    1.374    0.021     0.166     5.573
 C13 #13    H13 #23       37    5     0      1.087    1.084    0.003     0.004     5.306
 C14 #14    C15 #15       37   37     0      1.397    1.374    0.023     0.200     5.573
 C14 #14    H14 #24       37    5     0      1.087    1.084    0.003     0.004     5.306
 C15 #15    H15 #25       37    5     0      1.087    1.084    0.003     0.003     5.306
 C16 #16    H161 #26       1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #16    H162 #27       1    5     0      1.095    1.093    0.002     0.002     4.766
 C16 #16    H163 #28       1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.0562


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 S2   O1 #1      C6    15    6    1    0     112.621    111.230      1.391      0.062      1.480
 O1   S2 #2      C3     6   15    3    0      97.315     94.075      3.240      0.406      1.804
 S2   C3 #3      N4    15    3   40    0     117.127    117.388     -0.261      0.002      1.066
 S2   C3 #3      N7    15    3    9    0     122.409    119.679      2.730      0.166      1.036
 N4   C3 #3      N7    40    3    9    0     120.445    128.078     -7.633      1.135      0.844
 C3   N4 #4      C5     3   40    1    0     121.338    118.319      3.019      0.197      1.007
 C3   N4 #4      C16    3   40    1    0     118.233    118.319     -0.086      0.000      1.007
 C5   N4 #4      C16    1   40    1    0     114.037    113.703      0.334      0.003      1.064
 N4   C5 #5      C6    40    1    1    0     112.366    108.678      3.688      0.328      1.130
 N4   C5 #5      H51   40    1    5    0     108.058    109.870     -1.812      0.052      0.719
 N4   C5 #5      H52   40    1    5    0     110.214    109.870      0.344      0.002      0.719
 C6   C5 #5      H51    1    1    5    0     109.464    110.549     -1.085      0.017      0.636
 C6   C5 #5      H52    1    1    5    0     108.789    110.549     -1.760      0.044      0.636
 H51  C5 #5      H52    5    1    5    0     107.847    108.836     -0.989      0.011      0.516
 O1   C6 #6      C5     6    1    1    0     107.663    108.133     -0.470      0.005      0.992
 O1   C6 #6      H61    6    1    5    0     107.926    108.577     -0.651      0.007      0.781
 O1   C6 #6      H62    6    1    5    0     111.407    108.577      2.830      0.134      0.781
 C5   C6 #6      H61    1    1    5    0     109.882    110.549     -0.667      0.006      0.636
 C5   C6 #6      H62    1    1    5    0     112.303    110.549      1.754      0.042      0.636
 H61  C6 #6      H62    5    1    5    0     107.579    108.836     -1.257      0.018      0.516
 C3   N7 #7      C8     3    9    3    1     119.159    111.488      7.671      1.470      1.204
 N7   C8 #8      O9     9    3    7    1     123.525    127.084     -3.559      0.326      1.147
 N7   C8 #8      C10    9    3   37    2     116.561    114.740      1.821      0.076      1.060
 O9   C8 #8      C10    7    3   37    1     119.867    119.968     -0.101      0.000      0.734
 C8   C10 #10    C11    3   37   37    1     119.080    114.475      4.605      0.359      0.798
 C8   C10 #10    C15    3   37   37    1     121.467    114.475      6.992      0.814      0.798
 C11  C10 #10    C15   37   37   37    0     119.452    119.977     -0.525      0.004      0.669
 C10  C11 #11    C12   37   37   37    0     120.246    119.977      0.269      0.001      0.669
 C10  C11 #11    H11   37   37    5    0     120.215    120.571     -0.356      0.002      0.563
 C12  C11 #11    H11   37   37    5    0     119.539    120.571     -1.032      0.013      0.563
 C11  C12 #12    C13   37   37   37    0     119.997    119.977      0.020      0.000      0.669
 C11  C12 #12    H12   37   37    5    0     119.896    120.571     -0.675      0.006      0.563
 C13  C12 #12    H12   37   37    5    0     120.108    120.571     -0.463      0.003      0.563
 C12  C13 #13    C14   37   37   37    0     120.106    119.977      0.129      0.000      0.669
 C12  C13 #13    H13   37   37    5    0     119.912    120.571     -0.659      0.005      0.563
 C14  C13 #13    H13   37   37    5    0     119.981    120.571     -0.590      0.004      0.563
 C13  C14 #14    C15   37   37   37    0     120.071    119.977      0.094      0.000      0.669
 C13  C14 #14    H14   37   37    5    0     119.957    120.571     -0.614      0.005      0.563
 C15  C14 #14    H14   37   37    5    0     119.972    120.571     -0.599      0.004      0.563
 C10  C15 #15    C14   37   37   37    0     120.128    119.977      0.151      0.000      0.669
 C10  C15 #15    H15   37   37    5    0     120.737    120.571      0.166      0.000      0.563
 C14  C15 #15    H15   37   37    5    0     119.134    120.571     -1.437      0.026      0.563
 N4   C16 #16    H161  40    1    5    0     110.554    109.870      0.684      0.007      0.719
 N4   C16 #16    H162  40    1    5    0     111.014    109.870      1.144      0.020      0.719
 N4   C16 #16    H163  40    1    5    0     111.001    109.870      1.131      0.020      0.719
 H161 C16 #16    H162   5    1    5    0     108.323    108.836     -0.513      0.003      0.516
 H161 C16 #16    H163   5    1    5    0     109.013    108.836      0.177      0.000      0.516
 H162 C16 #16    H163   5    1    5    0     106.815    108.836     -2.021      0.047      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.8551


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 S2   O1 #1      C6    15    6    1    0     112.621      1.391      0.006      0.011      0.500
 C6   O1 #1      S2     1    6   15    0     112.621      1.391      0.005      0.005      0.300
 O1   S2 #2      C3     6   15    3    0      97.315      3.240      0.006      0.015      0.300
 C3   S2 #2      O1     3   15    6    0      97.315      3.240      0.043      0.105      0.300
 S2   C3 #3      N4    15    3   40    0     117.127     -0.261      0.043     -0.014      0.500
 N4   C3 #3      S2    40    3   15    0     117.127     -0.261      0.028     -0.006      0.300
 S2   C3 #3      N7    15    3    9    0     122.409      2.730      0.043      0.147      0.500
 N7   C3 #3      S2     9    3   15    0     122.409      2.730      0.012      0.025      0.300
 N4   C3 #3      N7    40    3    9    0     120.445     -7.633      0.028     -0.141      0.260
 N7   C3 #3      N4     9    3   40    0     120.445     -7.633      0.012     -0.160      0.680
 C3   N4 #4      C5     3   40    1    0     121.338      3.019      0.028      0.064      0.300
 C5   N4 #4      C3     1   40    3    0     121.338      3.019      0.025      0.056      0.300
 C3   N4 #4      C16    3   40    1    0     118.233     -0.086      0.028     -0.002      0.300
 C16  N4 #4      C3     1   40    3    0     118.233     -0.086      0.016     -0.001      0.300
 C5   N4 #4      C16    1   40    1    0     114.037      0.334      0.025      0.006      0.300
 C16  N4 #4      C5     1   40    1    0     114.037      0.334      0.016      0.004      0.300
 N4   C5 #5      C6    40    1    1    0     112.366      3.688      0.025      0.068      0.300
 C6   C5 #5      N4     1    1   40    0     112.366      3.688      0.014      0.039      0.300
 N4   C5 #5      H51   40    1    5    0     108.058     -1.812      0.025     -0.038      0.335
 H51  C5 #5      N4     5    1   40    0     108.058     -1.812      0.004      0.000      0.023
 N4   C5 #5      H52   40    1    5    0     110.214      0.344      0.025      0.007      0.335
 H52  C5 #5      N4     5    1   40    0     110.214      0.344      0.003      0.000      0.023
 C6   C5 #5      H51    1    1    5    0     109.464     -1.085      0.014     -0.009      0.227
 H51  C5 #5      C6     5    1    1    0     109.464     -1.085      0.004     -0.001      0.070
 C6   C5 #5      H52    1    1    5    0     108.789     -1.760      0.014     -0.014      0.227
 H52  C5 #5      C6     5    1    1    0     108.789     -1.760      0.003     -0.001      0.070
 H51  C5 #5      H52    5    1    5    0     107.847     -0.989      0.004     -0.001      0.115
 H52  C5 #5      H51    5    1    5    0     107.847     -0.989      0.003     -0.001      0.115
 O1   C6 #6      C5     6    1    1    0     107.663     -0.470      0.005     -0.002      0.417
 C5   C6 #6      O1     1    1    6    0     107.663     -0.470      0.014     -0.003      0.173
 O1   C6 #6      H61    6    1    5    0     107.926     -0.651      0.005     -0.003      0.436
 H61  C6 #6      O1     5    1    6    0     107.926     -0.651      0.002      0.000      0.013
 O1   C6 #6      H62    6    1    5    0     111.407      2.830      0.005      0.015      0.436
 H62  C6 #6      O1     5    1    6    0     111.407      2.830      0.005      0.000      0.013
 C5   C6 #6      H61    1    1    5    0     109.882     -0.667      0.014     -0.005      0.227
 H61  C6 #6      C5     5    1    1    0     109.882     -0.667      0.002      0.000      0.070
 C5   C6 #6      H62    1    1    5    0     112.303      1.754      0.014      0.014      0.227
 H62  C6 #6      C5     5    1    1    0     112.303      1.754      0.005      0.001      0.070
 H61  C6 #6      H62    5    1    5    0     107.579     -1.257      0.002     -0.001      0.115
 H62  C6 #6      H61    5    1    5    0     107.579     -1.257      0.005     -0.002      0.115
 C3   N7 #7      C8     3    9    3    1     119.159      7.671      0.012      0.071      0.300
 C8   N7 #7      C3     3    9    3    1     119.159      7.671      0.006      0.037      0.300
 N7   C8 #8      O9     9    3    7    2     123.525     -3.559      0.006     -0.017      0.300
 O9   C8 #8      N7     7    3    9    2     123.525     -3.559      0.004     -0.010      0.300
 N7   C8 #8      C10    9    3   37    3     116.561      1.821      0.006      0.009      0.300
 C10  C8 #8      N7    37    3    9    3     116.561      1.821      0.039      0.053      0.300
 O9   C8 #8      C10    7    3   37    2     119.867     -0.101      0.004     -0.001      0.707
 C10  C8 #8      O9    37    3    7    2     119.867     -0.101      0.039      0.000      0.007
 C8   C10 #10    C11    3   37   37    1     119.080      4.605      0.039      0.080      0.179
 C11  C10 #10    C8    37   37    3    1     119.080      4.605      0.028      0.069      0.217
 C8   C10 #10    C15    3   37   37    1     121.467      6.992      0.039      0.122      0.179
 C15  C10 #10    C8    37   37    3    1     121.467      6.992      0.028      0.106      0.217
 C11  C10 #10    C15   37   37   37    0     119.452     -0.525      0.028      0.015     -0.411
 C15  C10 #10    C11   37   37   37    0     119.452     -0.525      0.028      0.015     -0.411
 C10  C11 #11    C12   37   37   37    0     120.246      0.269      0.028     -0.008     -0.411
 C12  C11 #11    C10   37   37   37    0     120.246      0.269      0.022     -0.006     -0.411
 C10  C11 #11    H11   37   37    5    0     120.215     -0.356      0.028     -0.006      0.250
 H11  C11 #11    C10    5   37   37    0     120.215     -0.356      0.004     -0.001      0.279
 C12  C11 #11    H11   37   37    5    0     119.539     -1.032      0.022     -0.014      0.250
 H11  C11 #11    C12    5   37   37    0     119.539     -1.032      0.004     -0.003      0.279
 C11  C12 #12    C13   37   37   37    0     119.997      0.020      0.022      0.000     -0.411
 C13  C12 #12    C11   37   37   37    0     119.997      0.020      0.020      0.000     -0.411
 C11  C12 #12    H12   37   37    5    0     119.896     -0.675      0.022     -0.009      0.250
 H12  C12 #12    C11    5   37   37    0     119.896     -0.675      0.003     -0.002      0.279
 C13  C12 #12    H12   37   37    5    0     120.108     -0.463      0.020     -0.006      0.250
 H12  C12 #12    C13    5   37   37    0     120.108     -0.463      0.003     -0.001      0.279
 C12  C13 #13    C14   37   37   37    0     120.106      0.129      0.020     -0.003     -0.411
 C14  C13 #13    C12   37   37   37    0     120.106      0.129      0.021     -0.003     -0.411
 C12  C13 #13    H13   37   37    5    0     119.912     -0.659      0.020     -0.008      0.250
 H13  C13 #13    C12    5   37   37    0     119.912     -0.659      0.003     -0.002      0.279
 C14  C13 #13    H13   37   37    5    0     119.981     -0.590      0.021     -0.008      0.250
 H13  C13 #13    C14    5   37   37    0     119.981     -0.590      0.003     -0.001      0.279
 C13  C14 #14    C15   37   37   37    0     120.071      0.094      0.021     -0.002     -0.411
 C15  C14 #14    C13   37   37   37    0     120.071      0.094      0.023     -0.002     -0.411
 C13  C14 #14    H14   37   37    5    0     119.957     -0.614      0.021     -0.008      0.250
 H14  C14 #14    C13    5   37   37    0     119.957     -0.614      0.003     -0.001      0.279
 C15  C14 #14    H14   37   37    5    0     119.972     -0.599      0.023     -0.009      0.250
 H14  C14 #14    C15    5   37   37    0     119.972     -0.599      0.003     -0.001      0.279
 C10  C15 #15    C14   37   37   37    0     120.128      0.151      0.028     -0.004     -0.411
 C14  C15 #15    C10   37   37   37    0     120.128      0.151      0.023     -0.004     -0.411
 C10  C15 #15    H15   37   37    5    0     120.737      0.166      0.028      0.003      0.250
 H15  C15 #15    C10    5   37   37    0     120.737      0.166      0.003      0.000      0.279
 C14  C15 #15    H15   37   37    5    0     119.134     -1.437      0.023     -0.021      0.250
 H15  C15 #15    C14    5   37   37    0     119.134     -1.437      0.003     -0.003      0.279
 N4   C16 #16    H161  40    1    5    0     110.554      0.684      0.016      0.009      0.335
 H161 C16 #16    N4     5    1   40    0     110.554      0.684      0.002      0.000      0.023
 N4   C16 #16    H162  40    1    5    0     111.014      1.144      0.016      0.015      0.335
 H162 C16 #16    N4     5    1   40    0     111.014      1.144      0.002      0.000      0.023
 N4   C16 #16    H163  40    1    5    0     111.001      1.131      0.016      0.015      0.335
 H163 C16 #16    N4     5    1   40    0     111.001      1.131      0.002      0.000      0.023
 H161 C16 #16    H162   5    1    5    0     108.323     -0.513      0.002      0.000      0.115
 H162 C16 #16    H161   5    1    5    0     108.323     -0.513      0.002      0.000      0.115
 H161 C16 #16    H163   5    1    5    0     109.013      0.177      0.002      0.000      0.115
 H163 C16 #16    H161   5    1    5    0     109.013      0.177      0.002      0.000      0.115
 H162 C16 #16    H163   5    1    5    0     106.815     -2.021      0.002     -0.001      0.115
 H163 C16 #16    H162   5    1    5    0     106.815     -2.021      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6297


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 S2   C3   N4   N7 #7         15  3 40  9        -1.328       0.005      0.130
 S2   C3   N7   N4 #4         15  3  9 40         1.400       0.006      0.130
 N4   C3   N7   S2 #2         40  3  9 15        -1.371       0.005      0.130
 C3   N4   C5   C16 #16        3 40  1  1        25.921      -0.074     -0.005
 C3   N4   C16  C5 #5          3 40  1  1       -25.073      -0.069     -0.005
 C5   N4   C16  C3 #3          1 40  1  3        24.130      -0.064     -0.005
 N7   C8   O9   C10 #10        9  3  7 37         2.250       0.014      0.130
 N7   C8   C10  O9 #9          9  3 37  7        -2.097       0.013      0.130
 O9   C8   C10  N7 #7          7  3 37  9         2.163       0.013      0.130
 C8   C10  C11  C15 #15        3 37 37 37        -0.110       0.000      0.027
 C8   C10  C15  C11 #11        3 37 37 37         0.113       0.000      0.027
 C11  C10  C15  C8 #8         37 37 37  3        -0.110       0.000      0.027
 C10  C11  C12  H11 #21       37 37 37  5         0.098       0.000      0.015
 C10  C11  H11  C12 #12       37 37  5 37        -0.098       0.000      0.015
 C12  C11  H11  C10 #10       37 37  5 37         0.097       0.000      0.015
 C11  C12  C13  H12 #22       37 37 37  5         0.000       0.000      0.015
 C11  C12  H12  C13 #13       37 37  5 37         0.000       0.000      0.015
 C13  C12  H12  C11 #11       37 37  5 37         0.000       0.000      0.015
 C12  C13  C14  H13 #23       37 37 37  5        -0.063       0.000      0.015
 C12  C13  H13  C14 #14       37 37  5 37         0.063       0.000      0.015
 C14  C13  H13  C12 #12       37 37  5 37        -0.063       0.000      0.015
 C13  C14  C15  H14 #24       37 37 37  5        -0.075       0.000      0.015
 C13  C14  H14  C15 #15       37 37  5 37         0.075       0.000      0.015
 C15  C14  H14  C13 #13       37 37  5 37        -0.075       0.000      0.015
 C10  C15  C14  H15 #25       37 37 37  5         0.259       0.000      0.015
 C10  C15  H15  C14 #14       37 37  5 37        -0.261       0.000      0.015
 C14  C15  H15  C10 #10       37 37  5 37         0.257       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1500


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 O1   S2 #2      C3 #3      N4        6  15   3  40     0      39.434     0.574   0.000   1.423   0.000
 O1   S2 #2      C3 #3      N7        6  15   3   9     0    -142.139     0.536   0.000   1.423   0.000
 O1   C6 #6      C5 #5      N4        6   1   1  40     0     -58.498     0.000   0.000   0.000   0.300
 O1   C6 #6      C5 #5      H51       6   1   1   5     0      61.564     0.347  -0.654   1.072   0.279
 O1   C6 #6      C5 #5      H52       6   1   1   5     0     179.182     0.000  -0.654   1.072   0.279
 S2   O1 #1      C6 #6      C5       15   6   1   1     0      75.225     0.030   0.000   0.000   0.200
 S2   O1 #1      C6 #6      H61      15   6   1   5     0    -166.211     0.025   0.000   0.000   0.200
 S2   O1 #1      C6 #6      H62      15   6   1   5     0     -48.322     0.018   0.000   0.000   0.200
 S2   C3 #3      N4 #4      C5       15   3  40   1     0     -34.893     1.276   0.000   3.900   0.000
 S2   C3 #3      N4 #4      C16      15   3  40   1     0     174.853     0.031   0.000   3.900   0.000
 S2   C3 #3      N7 #7      C8       15   3   9   3     0      -1.484     0.011   0.000  16.000   0.000
 C3   S2 #2      O1 #1      C6        3  15   6   1     0     -61.006    -3.060   0.000  -4.000   0.000
 C3   N4 #4      C5 #5      C6        3  40   1   1     0      41.041     0.057   0.000   0.000   0.250
 C3   N4 #4      C5 #5      H51       3  40   1   5     0     -79.833     0.062   0.000   0.000   0.250
 C3   N4 #4      C5 #5      H52       3  40   1   5     0     162.550     0.049   0.000   0.000   0.250
 C3   N4 #4      C16 #16    H161      3  40   1   5     0      72.149     0.024   0.000   0.000   0.250
 C3   N4 #4      C16 #16    H162      3  40   1   5     0    -167.605     0.025   0.000   0.000   0.250
 C3   N4 #4      C16 #16    H163      3  40   1   5     0     -48.958     0.020   0.000   0.000   0.250
 C3   N7 #7      C8 #8      O9        3   9   3   7     1     -78.236     1.725   0.000   1.800   0.000
 C3   N7 #7      C8 #8      C10       3   9   3  37     1     104.280     1.690   0.000   1.800   0.000
 N4   C3 #3      N7 #7      C8       40   3   9   3     0     176.892     0.047   0.000  16.000   0.000
 N4   C5 #5      C6 #6      H61      40   1   1   5     0    -175.797     0.004   0.000   0.000   0.300
 N4   C5 #5      C6 #6      H62      40   1   1   5     0      64.502     0.004   0.000   0.000   0.300
 C5   N4 #4      C3 #3      N7        1  40   3   9     0     146.647     1.179   0.000   3.900   0.000
 C5   N4 #4      C16 #16    H161      1  40   1   5     0     -80.205     0.064   0.000   0.000   0.250
 C5   N4 #4      C16 #16    H162      1  40   1   5     0      40.041     0.062   0.000   0.000   0.250
 C5   N4 #4      C16 #16    H163      1  40   1   5     0     158.688     0.070   0.000   0.000   0.250
 C6   C5 #5      N4 #4      C16       1   1  40   1     0    -167.555     0.026   0.000   0.000   0.250
 N7   C3 #3      N4 #4      C16       9   3  40   1     0      -3.607     0.015   0.000   3.900   0.000
 N7   C8 #8      C10 #10    C11       9   3  37  37     1    -175.924     0.013   0.000   2.500   0.000
 N7   C8 #8      C10 #10    C15       9   3  37  37     1       3.947     0.012   0.000   2.500   0.000
 C8   C10 #10    C11 #11    C12       3  37  37  37     0     179.724     0.000   0.000   7.000   0.000
 C8   C10 #10    C11 #11    H11       3  37  37   5     0      -0.163     0.000   0.000   7.000   0.000
 C8   C10 #10    C15 #15    C14       3  37  37  37     0    -179.729     0.000   0.000   7.000   0.000
 C8   C10 #10    C15 #15    H15       3  37  37   5     0       0.573     0.001   0.000   7.000   0.000
 O9   C8 #8      C10 #10    C11       7   3  37  37     1       6.494     0.029   0.000   2.256   0.000
 O9   C8 #8      C10 #10    C15       7   3  37  37     1    -173.635     0.028   0.000   2.256   0.000
 C10  C11 #11    C12 #12    C13      37  37  37  37     0       0.053     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    H12      37  37  37   5     0    -179.939     0.000   0.000   7.000   0.000
 C10  C15 #15    C14 #14    C13      37  37  37  37     0      -0.037     0.000   0.000   7.000   0.000
 C10  C15 #15    C14 #14    H14      37  37  37   5     0    -179.950     0.000   0.000   7.000   0.000
 C11  C10 #10    C15 #15    C14      37  37  37  37     0       0.142     0.000   0.000   7.000   0.000
 C11  C10 #10    C15 #15    H15      37  37  37   5     0    -179.557     0.000   0.000   7.000   0.000
 C11  C12 #12    C13 #13    C14      37  37  37  37     0       0.053     0.000   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0     179.980     0.000   0.000   7.000   0.000
 C12  C11 #11    C10 #10    C15      37  37  37  37     0      -0.149     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    C15      37  37  37  37     0      -0.060     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    H14      37  37  37   5     0     179.853     0.000   0.000   7.000   0.000
 C13  C12 #12    C11 #11    H11      37  37  37   5     0     179.941     0.000   0.000   7.000   0.000
 C13  C14 #14    C15 #15    H15      37  37  37   5     0     179.666     0.000   0.000   7.000   0.000
 C14  C13 #13    C12 #12    H12      37  37  37   5     0    -179.955     0.000   0.000   7.000   0.000
 C15  C10 #10    C11 #11    H11      37  37  37   5     0     179.963     0.000   0.000   7.000   0.000
 C15  C14 #14    C13 #13    H13      37  37  37   5     0    -179.988     0.000   0.000   7.000   0.000
 C16  N4 #4      C5 #5      H51       1  40   1   5     0      71.571     0.022   0.000   0.000   0.250
 C16  N4 #4      C5 #5      H52       1  40   1   5     0     -46.046     0.032   0.000   0.000   0.250
 H51  C5 #5      C6 #6      H61       5   1   1   5     0     -55.735    -0.721   0.284  -1.386   0.314
 H51  C5 #5      C6 #6      H62       5   1   1   5     0    -175.436    -0.004   0.284  -1.386   0.314
 H52  C5 #5      C6 #6      H61       5   1   1   5     0      61.883    -0.868   0.284  -1.386   0.314
 H52  C5 #5      C6 #6      H62       5   1   1   5     0     -57.818    -0.774   0.284  -1.386   0.314
 H11  C11 #11    C12 #12    H12       5  37  37   5     0      -0.051     0.000   0.000   7.000   0.000
 H12  C12 #12    C13 #13    H13       5  37  37   5     0      -0.028     0.000   0.000   7.000   0.000
 H13  C13 #13    C14 #14    H14       5  37  37   5     0      -0.075     0.000   0.000   7.000   0.000
 H14  C14 #14    C15 #15    H15       5  37  37   5     0      -0.247     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.6823


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    18.856    32.733    65.414   -32.681   -17.698     3.821

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      O1 #1       2.842    0.935    1.781   -0.846   19.481  3.742  0.071 
 C5 #5      S2 #2       3.116    2.156    3.870   -1.714   -3.890  4.180  0.128 
 C6 #6      C3 #3       2.930    1.262    2.216   -0.954   15.001  3.961  0.068 
 N7 #7      O1 #1       3.756   -0.071    0.056   -0.127   12.413  3.682  0.073 
 N7 #7      C5 #5       3.628   -0.055    0.155   -0.210  -16.520  3.867  0.069 
 N7 #7      C6 #6       4.218   -0.056    0.022   -0.078  -14.399  3.867  0.069 
 C8 #8      O1 #1       4.280   -0.047    0.014   -0.061  -15.291  3.799  0.067 
 C8 #8      S2 #2       2.947    4.438    6.982   -2.544   -7.737  4.198  0.129 
 C8 #8      N4 #4       3.597   -0.035    0.217   -0.252  -37.396  3.938  0.070 
 O9 #9      S2 #2       3.270    0.542    1.430   -0.888    7.639  4.040  0.113 
 O9 #9      C3 #3       3.009    0.417    0.989   -0.573  -29.745  3.776  0.066 
 O9 #9      N4 #4       4.293   -0.044    0.011   -0.054   34.352  3.717  0.070 
 C10 #10    S2 #2       3.762    0.046    0.671   -0.625   -1.006  4.286  0.134 
 C10 #10    C3 #3       3.314    0.324    0.853   -0.529    4.091  4.095  0.067 
 C10 #10    N4 #4       4.546   -0.049    0.015   -0.064   -4.909  4.055  0.068 
 C11 #11    S2 #2       4.582   -0.116    0.056   -0.173    1.441  4.286  0.134 
 C11 #11    C3 #3       4.520   -0.051    0.019   -0.070   -6.987  4.095  0.067 
 C11 #11    N7 #7       3.712   -0.044    0.178   -0.221    6.564  4.015  0.066 
 C11 #11    O9 #9       2.795    1.735    2.811   -1.076    7.485  3.916  0.061 
 C12 #12    C8 #8       3.786   -0.044    0.179   -0.223   -6.766  4.095  0.067 
 C12 #12    O9 #9       4.190   -0.053    0.025   -0.078    6.697  3.916  0.061 
 C13 #13    C8 #8       4.295   -0.062    0.036   -0.098   -7.966  4.095  0.067 
 C13 #13    C10 #10     2.799    3.898    5.731   -1.833   -1.130  4.193  0.068 
 C14 #14    N7 #7       4.238   -0.060    0.033   -0.093    7.679  4.015  0.066 
 C14 #14    C8 #8       3.806   -0.048    0.168   -0.216   -6.732  4.095  0.067 
 C14 #14    C11 #11     2.792    3.998    5.861   -1.863    1.972  4.193  0.068 
 C15 #15    S2 #2       4.305   -0.133    0.126   -0.260    1.533  4.286  0.134 
 C15 #15    C3 #3       3.608    0.016    0.321   -0.305   -8.729  4.095  0.067 
 C15 #15    N4 #4       4.562   -0.048    0.015   -0.063    8.513  4.055  0.068 
 C15 #15    N7 #7       2.841    2.082    3.320   -1.239    8.540  4.015  0.066 
 C15 #15    O9 #9       3.625   -0.041    0.161   -0.202    5.795  3.916  0.061 
 C15 #15    C12 #12     2.794    3.969    5.824   -1.855    1.970  4.193  0.068 
 C16 #16    O1 #1       4.260   -0.047    0.014   -0.061   -8.161  3.771  0.068 
 C16 #16    S2 #2       4.091   -0.126    0.169   -0.295   -2.975  4.180  0.128 
 C16 #16    C6 #6       3.799   -0.064    0.107   -0.171    6.688  3.938  0.068 
 C16 #16    N7 #7       2.756    2.011    3.248   -1.238  -21.657  3.867  0.069 
 C16 #16    C8 #8       4.123   -0.064    0.040   -0.104   20.409  3.961  0.068 
 H51 #17    O1 #1       2.637    0.243    0.561   -0.318    0.000  3.325  0.035 
 H51 #17    S2 #2       3.587   -0.022    0.139   -0.161    0.000  3.929  0.044 
 H51 #17    C3 #3       2.918    0.152    0.380   -0.228    0.000  3.633  0.027 
 H51 #17    C16 #16     2.789    0.277    0.570   -0.293    0.000  3.599  0.028 
 H52 #18    O1 #1       3.324   -0.035    0.035   -0.071    0.000  3.325  0.035 
 H52 #18    S2 #2       4.067   -0.042    0.029   -0.071    0.000  3.929  0.044 
 H52 #18    C3 #3       3.386   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H52 #18    C16 #16     2.629    0.610    1.038   -0.428    0.000  3.599  0.028 
 H61 #19    S2 #2       3.512   -0.005    0.180   -0.185    0.000  3.929  0.044 
 H61 #19    N4 #4       3.424   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H61 #19    H51 #17     2.457    0.067    0.215   -0.148    0.000  2.970  0.022 
 H61 #19    H52 #18     2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H62 #20    S2 #2       2.719    1.776    2.733   -0.957    0.000  3.929  0.044 
 H62 #20    C3 #3       3.228    0.001    0.119   -0.119    0.000  3.633  0.027 
 H62 #20    N4 #4       2.816    0.216    0.489   -0.273    0.000  3.563  0.030 
 H62 #20    H51 #17     3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H62 #20    H52 #18     2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H11 #21    C8 #8       2.701    0.479    0.852   -0.374    9.434  3.633  0.027 
 H11 #21    O9 #9       2.493    0.472    0.900   -0.428  -11.166  3.280  0.036 
 H11 #21    C13 #13     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H11 #21    C14 #14     3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H11 #21    C15 #15     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H12 #22    C10 #10     3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H12 #22    C14 #14     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #22    C15 #15     3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H12 #22    H11 #21     2.475    0.057    0.198   -0.141    2.220  2.970  0.022 
 H13 #23    C10 #10     3.887   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H13 #23    C11 #11     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #23    C15 #15     3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #23    H12 #22     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H14 #24    C10 #10     3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H14 #24    C11 #11     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H14 #24    C12 #12     3.401   -0.004    0.095   -0.100   -1.624  3.793  0.025 
 H14 #24    H13 #23     2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H15 #25    S2 #2       4.198   -0.039    0.019   -0.058   -1.571  3.929  0.044 
 H15 #25    C3 #3       3.170    0.015    0.148   -0.133    9.917  3.633  0.027 
 H15 #25    N4 #4       3.848   -0.025    0.011   -0.036  -10.071  3.563  0.030 
 H15 #25    N7 #7       2.515    0.791    1.309   -0.517  -12.835  3.489  0.031 
 H15 #25    C8 #8       2.759    0.362    0.688   -0.326    9.240  3.633  0.027 
 H15 #25    C11 #11     3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H15 #25    C12 #12     3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H15 #25    C13 #13     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H15 #25    H14 #24     2.469    0.060    0.203   -0.143    2.225  2.970  0.022 
 H161 #26   C3 #3       2.843    0.234    0.503   -0.269    0.000  3.633  0.027 
 H161 #26   C5 #5       2.892    0.154    0.386   -0.232    0.000  3.599  0.028 
 H161 #26   N7 #7       2.880    0.101    0.318   -0.217    0.000  3.489  0.031 
 H161 #26   H51 #17     2.796   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H162 #27   C3 #3       3.370   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H162 #27   C5 #5       2.601    0.691    1.149   -0.458    0.000  3.599  0.028 
 H162 #27   H51 #17     2.996   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H162 #27   H52 #18     2.295    0.223    0.452   -0.230    0.000  2.970  0.022 
 H163 #28   S2 #2       4.378   -0.033    0.011   -0.044    0.000  3.929  0.044 
 H163 #28   C3 #3       2.690    0.504    0.887   -0.383    0.000  3.633  0.027 
 H163 #28   C5 #5       3.381   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H163 #28   N7 #7       2.625    0.464    0.857   -0.393    0.000  3.489  0.031 
 H163 #28   C8 #8       3.888   -0.024    0.011   -0.035    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  3-PHENYL-3-THIOLENE-1,1-DIOXIDE (AT -120 DEG.C)             981051406          

 
 
 New Structure Name/Conformational Index: CABWEH10

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    C10 #2      CB     O1 #3       O2S    O2 #4       O2S 
 C1 #5       CR     C2 #6       C=C    C3 #7       C=C    C4 #8       CR  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     H11 #14     HC     H12 #15     HC     H3 #16      HC  
 H41 #17     HC     H42 #18     HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    C10 #2       37    O1 #3        32    O2 #4        32
 C1 #5         1    C2 #6         2    C3 #7         2    C4 #8         1
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    H11 #14       5    H12 #15       5    H3 #16        5
 H41 #17       5    H42 #18       5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C10 #2     0.000    O1 #3      0.000    O2 #4      0.000
 C1 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H11 #14    0.000    H12 #15    0.000    H3 #16     0.000
 H41 #17    0.000    H42 #18    0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.090    C10 #2    -0.150    O1 #3     -0.650    O2 #4     -0.650
 C1 #5      0.243    C2 #6     -0.167    C3 #7     -0.288    C4 #8      0.243
 C5 #9      0.028    C6 #10    -0.150    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    H11 #14    0.000    H12 #15    0.000    H3 #16     0.150
 H41 #17    0.000    H42 #18    0.000    H6 #19     0.150    H7 #20     0.150
 H8 #21     0.150    H9 #22     0.150    H10 #23    0.150
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     64.52123
 
 Bond Stretching          2.00731
 Angle Bending            3.15742
 Out-of-Plane Bending     0.00701
 Stretch-Bend             0.07253
 Bond Torsion
     Rotatable Bonds      3.22596
     Ring Bonds          -0.14430
     Total Torsion        3.08166
 Nonbonded
     vdW Repulsion       38.27314
     vdW Attraction     -19.90270
     Net vdW             18.37044
 Electrostatic           37.82486
 
     RMS gradient =  3.64E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      O2 #4         18   32     0      1.451    1.450    0.001     0.001    10.748
 S1 #1      C1 #5         18    1     0      1.789    1.772    0.017     0.063     3.258
 S1 #1      C4 #8         18    1     0      1.786    1.772    0.014     0.047     3.258
 C10 #2     C5 #9         37   37     0      1.403    1.374    0.029     0.313     5.573
 C10 #2     C9 #13        37   37     0      1.399    1.374    0.025     0.230     5.573
 C10 #2     H10 #23       37    5     0      1.087    1.084    0.003     0.003     5.306
 C1 #5      C2 #6          1    2     0      1.504    1.482    0.022     0.153     4.539
 C1 #5      H11 #14        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #5      H12 #15        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      C3 #7          2    2     0      1.345    1.333    0.012     0.088     9.505
 C2 #6      C5 #9          2   37     1      1.475    1.449    0.026     0.229     5.007
 C3 #7      C4 #8          2    1     0      1.495    1.482    0.013     0.055     4.539
 C3 #7      H3 #16         2    5     0      1.084    1.083    0.001     0.001     5.170
 C4 #8      H41 #17        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C4 #8      H42 #18        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #9      C6 #10        37   37     0      1.404    1.374    0.030     0.342     5.573
 C6 #10     C7 #11        37   37     0      1.398    1.374    0.024     0.222     5.573
 C6 #10     H6 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #11     C8 #12        37   37     0      1.391    1.374    0.017     0.118     5.573
 C7 #11     H7 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #12     C9 #13        37   37     0      1.392    1.374    0.018     0.123     5.573
 C8 #12     H8 #21        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #13     H9 #22        37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     2.0073


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.263    120.924      0.339      0.004      1.569
 O1   S1 #1      C1    32   18    1    0     108.788    107.066      1.722      0.093      1.446
 O1   S1 #1      C4    32   18    1    0     108.654    107.066      1.588      0.079      1.446
 O2   S1 #1      C1    32   18    1    0     108.781    107.066      1.715      0.092      1.446
 O2   S1 #1      C4    32   18    1    0     108.725    107.066      1.659      0.086      1.446
 C1   S1 #1      C4     1   18    1    0      98.162    101.166     -3.004      0.248      1.230
 C5   C10 #2     C9    37   37   37    0     120.957    119.977      0.980      0.014      0.669
 C5   C10 #2     H10   37   37    5    0     121.192    120.571      0.621      0.005      0.563
 C9   C10 #2     H10   37   37    5    0     117.843    120.571     -2.728      0.094      0.563
 S1   C1 #5      C2    18    1    2    0     103.980    105.110     -1.130      0.033      1.188
 S1   C1 #5      H11   18    1    5    0     108.588    106.855      1.733      0.043      0.663
 S1   C1 #5      H12   18    1    5    0     107.897    106.855      1.042      0.016      0.663
 C2   C1 #5      H11    2    1    5    0     112.204    110.292      1.912      0.050      0.632
 C2   C1 #5      H12    2    1    5    0     112.566    110.292      2.274      0.071      0.632
 H11  C1 #5      H12    5    1    5    0     111.191    108.836      2.355      0.062      0.516
 C1   C2 #6      C3     1    2    2    0     116.372    122.141     -5.769      0.510      0.672
 C1   C2 #6      C5     1    2   37    1     119.903    116.064      3.839      0.227      0.721
 C3   C2 #6      C5     2    2   37    1     123.720    117.508      6.212      0.484      0.598
 C2   C3 #7      C4     2    2    1    0     117.423    122.141     -4.718      0.339      0.672
 C2   C3 #7      H3     2    2    5    0     123.543    121.004      2.539      0.074      0.535
 C4   C3 #7      H3     1    2    5    0     119.031    120.108     -1.077      0.011      0.446
 S1   C4 #8      C3    18    1    2    0     103.885    105.110     -1.225      0.039      1.188
 S1   C4 #8      H41   18    1    5    0     109.144    106.855      2.289      0.075      0.663
 S1   C4 #8      H42   18    1    5    0     109.259    106.855      2.404      0.083      0.663
 C3   C4 #8      H41    2    1    5    0     111.695    110.292      1.403      0.027      0.632
 C3   C4 #8      H42    2    1    5    0     111.501    110.292      1.209      0.020      0.632
 H41  C4 #8      H42    5    1    5    0     111.074    108.836      2.238      0.056      0.516
 C10  C5 #9      C2    37   37    2    1     121.018    119.695      1.323      0.027      0.712
 C10  C5 #9      C6    37   37   37    0     118.034    119.977     -1.943      0.056      0.669
 C2   C5 #9      C6     2   37   37    1     120.929    119.695      1.234      0.024      0.712
 C5   C6 #10     C7    37   37   37    0     121.037    119.977      1.060      0.016      0.669
 C5   C6 #10     H6    37   37    5    0     120.799    120.571      0.228      0.001      0.563
 C7   C6 #10     H6    37   37    5    0     118.155    120.571     -2.416      0.073      0.563
 C6   C7 #11     C8    37   37   37    0     120.079    119.977      0.102      0.000      0.669
 C6   C7 #11     H7    37   37    5    0     119.926    120.571     -0.645      0.005      0.563
 C8   C7 #11     H7    37   37    5    0     119.994    120.571     -0.577      0.004      0.563
 C7   C8 #12     C9    37   37   37    0     119.726    119.977     -0.251      0.001      0.669
 C7   C8 #12     H8    37   37    5    0     120.139    120.571     -0.432      0.002      0.563
 C9   C8 #12     H8    37   37    5    0     120.134    120.571     -0.437      0.002      0.563
 C10  C9 #13     C8    37   37   37    0     120.162    119.977      0.185      0.001      0.669
 C10  C9 #13     H9    37   37    5    0     119.915    120.571     -0.656      0.005      0.563
 C8   C9 #13     H9    37   37    5    0     119.923    120.571     -0.648      0.005      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.1574


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2    32   18   32    0     121.263      0.339      0.001      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     121.263      0.339      0.001      0.000      0.404
 O1   S1 #1      C1    32   18    1    0     108.788      1.722      0.001      0.002      0.390
 C1   S1 #1      O1     1   18   32    0     108.788      1.722      0.017     -0.007     -0.091
 O1   S1 #1      C4    32   18    1    0     108.654      1.588      0.001      0.002      0.390
 C4   S1 #1      O1     1   18   32    0     108.654      1.588      0.014     -0.005     -0.091
 O2   S1 #1      C1    32   18    1    0     108.781      1.715      0.001      0.002      0.390
 C1   S1 #1      O2     1   18   32    0     108.781      1.715      0.017     -0.007     -0.091
 O2   S1 #1      C4    32   18    1    0     108.725      1.659      0.001      0.002      0.390
 C4   S1 #1      O2     1   18   32    0     108.725      1.659      0.014     -0.005     -0.091
 C1   S1 #1      C4     1   18    1    0      98.162     -3.004      0.017     -0.003      0.023
 C4   S1 #1      C1     1   18    1    0      98.162     -3.004      0.014     -0.002      0.023
 C5   C10 #2     C9    37   37   37    0     120.957      0.980      0.029     -0.029     -0.411
 C9   C10 #2     C5    37   37   37    0     120.957      0.980      0.025     -0.025     -0.411
 C5   C10 #2     H10   37   37    5    0     121.192      0.621      0.029      0.011      0.250
 H10  C10 #2     C5     5   37   37    0     121.192      0.621      0.003      0.001      0.279
 C9   C10 #2     H10   37   37    5    0     117.843     -2.728      0.025     -0.042      0.250
 H10  C10 #2     C9     5   37   37    0     117.843     -2.728      0.003     -0.006      0.279
 S1   C1 #5      C2    18    1    2    0     103.980     -1.130      0.017     -0.024      0.500
 C2   C1 #5      S1     2    1   18    0     103.980     -1.130      0.022     -0.019      0.300
 S1   C1 #5      H11   18    1    5    0     108.588      1.733      0.017      0.016      0.218
 H11  C1 #5      S1     5    1   18    0     108.588      1.733      0.000      0.000      0.121
 S1   C1 #5      H12   18    1    5    0     107.897      1.042      0.017      0.009      0.218
 H12  C1 #5      S1     5    1   18    0     107.897      1.042      0.000      0.000      0.121
 C2   C1 #5      H11    2    1    5    0     112.204      1.912      0.022      0.025      0.234
 H11  C1 #5      C2     5    1    2    0     112.204      1.912      0.000      0.000      0.088
 C2   C1 #5      H12    2    1    5    0     112.566      2.274      0.022      0.030      0.234
 H12  C1 #5      C2     5    1    2    0     112.566      2.274      0.000      0.000      0.088
 H11  C1 #5      H12    5    1    5    0     111.191      2.355      0.000      0.000      0.115
 H12  C1 #5      H11    5    1    5    0     111.191      2.355      0.000      0.000      0.115
 C1   C2 #6      C3     1    2    2    0     116.372     -5.769      0.022     -0.065      0.203
 C3   C2 #6      C1     2    2    1    0     116.372     -5.769      0.012     -0.035      0.207
 C1   C2 #6      C5     1    2   37    2     119.903      3.839      0.022      0.053      0.246
 C5   C2 #6      C1    37    2    1    2     119.903      3.839      0.026      0.065      0.260
 C3   C2 #6      C5     2    2   37    2     123.720      6.212      0.012      0.026      0.143
 C5   C2 #6      C3    37    2    2    2     123.720      6.212      0.026      0.069      0.172
 C2   C3 #7      C4     2    2    1    0     117.423     -4.718      0.012     -0.028      0.207
 C4   C3 #7      C2     1    2    2    0     117.423     -4.718      0.013     -0.032      0.203
 C2   C3 #7      H3     2    2    5    0     123.543      2.539      0.012      0.015      0.207
 H3   C3 #7      C2     5    2    2    0     123.543      2.539      0.001      0.001      0.157
 C4   C3 #7      H3     1    2    5    0     119.031     -1.077      0.013     -0.008      0.215
 H3   C3 #7      C4     5    2    1    0     119.031     -1.077      0.001      0.000      0.128
 S1   C4 #8      C3    18    1    2    0     103.885     -1.225      0.014     -0.022      0.500
 C3   C4 #8      S1     2    1   18    0     103.885     -1.225      0.013     -0.012      0.300
 S1   C4 #8      H41   18    1    5    0     109.144      2.289      0.014      0.018      0.218
 H41  C4 #8      S1     5    1   18    0     109.144      2.289     -0.001     -0.001      0.121
 S1   C4 #8      H42   18    1    5    0     109.259      2.404      0.014      0.019      0.218
 H42  C4 #8      S1     5    1   18    0     109.259      2.404     -0.001     -0.001      0.121
 C3   C4 #8      H41    2    1    5    0     111.695      1.403      0.013      0.011      0.234
 H41  C4 #8      C3     5    1    2    0     111.695      1.403     -0.001      0.000      0.088
 C3   C4 #8      H42    2    1    5    0     111.501      1.209      0.013      0.009      0.234
 H42  C4 #8      C3     5    1    2    0     111.501      1.209     -0.001      0.000      0.088
 H41  C4 #8      H42    5    1    5    0     111.074      2.238     -0.001     -0.001      0.115
 H42  C4 #8      H41    5    1    5    0     111.074      2.238     -0.001     -0.001      0.115
 C10  C5 #9      C2    37   37    2    1     121.018      1.323      0.029      0.022      0.235
 C2   C5 #9      C10    2   37   37    1     121.018      1.323      0.026      0.028      0.321
 C10  C5 #9      C6    37   37   37    0     118.034     -1.943      0.029      0.058     -0.411
 C6   C5 #9      C10   37   37   37    0     118.034     -1.943      0.030      0.060     -0.411
 C2   C5 #9      C6     2   37   37    1     120.929      1.234      0.026      0.026      0.321
 C6   C5 #9      C2    37   37    2    1     120.929      1.234      0.030      0.022      0.235
 C5   C6 #10     C7    37   37   37    0     121.037      1.060      0.030     -0.033     -0.411
 C7   C6 #10     C5    37   37   37    0     121.037      1.060      0.024     -0.026     -0.411
 C5   C6 #10     H6    37   37    5    0     120.799      0.228      0.030      0.004      0.250
 H6   C6 #10     C5     5   37   37    0     120.799      0.228      0.004      0.001      0.279
 C7   C6 #10     H6    37   37    5    0     118.155     -2.416      0.024     -0.037      0.250
 H6   C6 #10     C7     5   37   37    0     118.155     -2.416      0.004     -0.006      0.279
 C6   C7 #11     C8    37   37   37    0     120.079      0.102      0.024     -0.003     -0.411
 C8   C7 #11     C6    37   37   37    0     120.079      0.102      0.017     -0.002     -0.411
 C6   C7 #11     H7    37   37    5    0     119.926     -0.645      0.024     -0.010      0.250
 H7   C7 #11     C6     5   37   37    0     119.926     -0.645      0.003     -0.001      0.279
 C8   C7 #11     H7    37   37    5    0     119.994     -0.577      0.017     -0.006      0.250
 H7   C7 #11     C8     5   37   37    0     119.994     -0.577      0.003     -0.001      0.279
 C7   C8 #12     C9    37   37   37    0     119.726     -0.251      0.017      0.005     -0.411
 C9   C8 #12     C7    37   37   37    0     119.726     -0.251      0.018      0.005     -0.411
 C7   C8 #12     H8    37   37    5    0     120.139     -0.432      0.017     -0.005      0.250
 H8   C8 #12     C7     5   37   37    0     120.139     -0.432      0.003     -0.001      0.279
 C9   C8 #12     H8    37   37    5    0     120.134     -0.437      0.018     -0.005      0.250
 H8   C8 #12     C9     5   37   37    0     120.134     -0.437      0.003     -0.001      0.279
 C10  C9 #13     C8    37   37   37    0     120.162      0.185      0.025     -0.005     -0.411
 C8   C9 #13     C10   37   37   37    0     120.162      0.185      0.018     -0.003     -0.411
 C10  C9 #13     H9    37   37    5    0     119.915     -0.656      0.025     -0.010      0.250
 H9   C9 #13     C10    5   37   37    0     119.915     -0.656      0.003     -0.002      0.279
 C8   C9 #13     H9    37   37    5    0     119.923     -0.648      0.018     -0.007      0.250
 H9   C9 #13     C8     5   37   37    0     119.923     -0.648      0.003     -0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0725


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C5   C10  C9   H10 #23       37 37 37  5        -0.929       0.000      0.015
 C5   C10  H10  C9 #13        37 37  5 37         0.931       0.000      0.015
 C9   C10  H10  C5 #9         37 37  5 37        -0.901       0.000      0.015
 C1   C2   C3   C5 #9          1  2  2 37        -0.733       0.000      0.032
 C1   C2   C5   C3 #7          1  2 37  2         0.758       0.000      0.032
 C3   C2   C5   C1 #5          2  2 37  1        -0.790       0.000      0.032
 C2   C3   C4   H3 #16         2  2  1  5        -0.531       0.000      0.013
 C2   C3   H3   C4 #8          2  2  5  1         0.566       0.000      0.013
 C4   C3   H3   C2 #6          1  2  5  2        -0.539       0.000      0.013
 C10  C5   C2   C6 #10        37 37  2 37         1.380       0.001      0.031
 C10  C5   C6   C2 #6         37 37 37  2        -1.340       0.001      0.031
 C2   C5   C6   C10 #2         2 37 37 37         1.379       0.001      0.031
 C5   C6   C7   H6 #19        37 37 37  5        -0.907       0.000      0.015
 C5   C6   H6   C7 #11        37 37  5 37         0.905       0.000      0.015
 C7   C6   H6   C5 #9         37 37  5 37        -0.882       0.000      0.015
 C6   C7   C8   H7 #20        37 37 37  5        -0.282       0.000      0.015
 C6   C7   H7   C8 #12        37 37  5 37         0.281       0.000      0.015
 C8   C7   H7   C6 #10        37 37  5 37        -0.281       0.000      0.015
 C7   C8   C9   H8 #21        37 37 37  5        -0.125       0.000      0.015
 C7   C8   H8   C9 #13        37 37  5 37         0.126       0.000      0.015
 C9   C8   H8   C7 #11        37 37  5 37        -0.126       0.000      0.015
 C10  C9   C8   H9 #22        37 37 37  5        -0.098       0.000      0.015
 C10  C9   H9   C8 #12        37 37  5 37         0.098       0.000      0.015
 C8   C9   H9   C10 #2        37 37  5 37        -0.098       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0070


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C2 #6      C3       18   1   2   2     5       3.515    -0.645   0.000   0.000  -0.650
 S1   C1 #5      C2 #6      C5       18   1   2  37     2    -177.330     0.000   0.000   0.000   0.000
 S1   C4 #8      C3 #7      C2       18   1   2   2     5      -1.877    -0.648   0.000   0.000  -0.650
 S1   C4 #8      C3 #7      H3       18   1   2   5     0     178.731     0.000   0.000   0.000   0.000
 C10  C5 #9      C2 #6      C1       37  37   2   1     1     -33.434     0.864   0.000   2.952  -0.079
 C10  C5 #9      C2 #6      C3       37  37   2   2     1     145.655     0.757   0.000   1.542   0.434
 C10  C5 #9      C6 #10     C7       37  37  37  37     0      -0.608     0.001   0.000   7.000   0.000
 C10  C5 #9      C6 #10     H6       37  37  37   5     0     178.335     0.006   0.000   7.000   0.000
 C10  C9 #13     C8 #12     C7       37  37  37  37     0      -0.077     0.000   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H8       37  37  37   5     0    -179.932     0.000   0.000   7.000   0.000
 O1   S1 #1      C1 #5      C2       32  18   1   2     0     109.018     0.092   0.000   0.000   0.100
 O1   S1 #1      C1 #5      H11      32  18   1   5     0     -10.625     0.379   0.000   0.585   0.388
 O1   S1 #1      C1 #5      H12      32  18   1   5     0    -131.247     0.686   0.000   0.585   0.388
 O1   S1 #1      C4 #8      C3       32  18   1   2     0    -109.651     0.093   0.000   0.000   0.100
 O1   S1 #1      C4 #8      H41      32  18   1   5     0       9.617     0.380   0.000   0.585   0.388
 O1   S1 #1      C4 #8      H42      32  18   1   5     0     131.251     0.686   0.000   0.585   0.388
 O2   S1 #1      C1 #5      C2       32  18   1   2     0    -116.980     0.099   0.000   0.000   0.100
 O2   S1 #1      C1 #5      H11      32  18   1   5     0     123.376     0.793   0.000   0.585   0.388
 O2   S1 #1      C1 #5      H12      32  18   1   5     0       2.754     0.387   0.000   0.585   0.388
 O2   S1 #1      C4 #8      C3       32  18   1   2     0     116.498     0.099   0.000   0.000   0.100
 O2   S1 #1      C4 #8      H41      32  18   1   5     0    -124.233     0.783   0.000   0.585   0.388
 O2   S1 #1      C4 #8      H42      32  18   1   5     0      -2.600     0.387   0.000   0.585   0.388
 C1   S1 #1      C4 #8      C3        1  18   1   2     5       3.417     0.111   0.000   0.000   0.112
 C1   S1 #1      C4 #8      H41       1  18   1   5     0     122.685     0.000   0.000   0.000   0.000
 C1   S1 #1      C4 #8      H42       1  18   1   5     0    -115.681     0.000   0.000   0.000   0.000
 C1   C2 #6      C3 #7      C4        1   2   2   1     5      -1.135     0.005   0.000  12.000   0.000
 C1   C2 #6      C3 #7      H3        1   2   2   5     0     178.228     0.011   0.000  12.000   0.000
 C1   C2 #6      C5 #9      C6        1   2  37  37     1     144.957     0.923   0.000   2.952  -0.079
 C2   C1 #5      S1 #1      C4        2   1  18   1     5      -3.943     0.111   0.000   0.000   0.112
 C2   C3 #7      C4 #8      H41       2   2   1   5     0    -119.388    -0.719   0.501  -0.410  -0.535
 C2   C3 #7      C4 #8      H42       2   2   1   5     0     115.676    -0.719   0.501  -0.410  -0.535
 C2   C5 #9      C10 #2     C9        2  37  37  37     0     179.106     0.002   0.000   7.000   0.000
 C2   C5 #9      C10 #2     H10       2  37  37   5     0      -1.980     0.008   0.000   7.000   0.000
 C2   C5 #9      C6 #10     C7        2  37  37  37     0    -179.046     0.002   0.000   7.000   0.000
 C2   C5 #9      C6 #10     H6        2  37  37   5     0      -0.103     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      H11       2   2   1   5     0     120.672    -0.715   0.501  -0.410  -0.535
 C3   C2 #6      C1 #5      H12       2   2   1   5     0    -112.998    -0.712   0.501  -0.410  -0.535
 C3   C2 #6      C5 #9      C6        2   2  37  37     1     -35.954     0.682   0.000   1.542   0.434
 C4   S1 #1      C1 #5      H11       1  18   1   5     0    -123.587     0.000   0.000   0.000   0.000
 C4   S1 #1      C1 #5      H12       1  18   1   5     0     115.791     0.000   0.000   0.000   0.000
 C4   C3 #7      C2 #6      C5        1   2   2  37     0     179.747     0.000   0.000  12.000   0.000
 C5   C10 #2     C9 #13     C8       37  37  37  37     0      -0.337     0.000   0.000   7.000   0.000
 C5   C10 #2     C9 #13     H9       37  37  37   5     0     179.550     0.000   0.000   7.000   0.000
 C5   C2 #6      C1 #5      H11      37   2   1   5     2     -60.174     0.000   0.000   0.000   0.000
 C5   C2 #6      C1 #5      H12      37   2   1   5     2      66.156     0.000   0.000   0.000   0.000
 C5   C2 #6      C3 #7      H3       37   2   2   5     0      -0.891     0.003   0.000  12.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37  37     0       0.213     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H7       37  37  37   5     0     179.888     0.000   0.000   7.000   0.000
 C6   C5 #9      C10 #2     C9       37  37  37  37     0       0.669     0.001   0.000   7.000   0.000
 C6   C5 #9      C10 #2     H10      37  37  37   5     0     179.583     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0       0.138     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H8       37  37  37   5     0     179.993     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H9       37  37  37   5     0    -179.964     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     H6       37  37  37   5     0    -178.757     0.003   0.000   7.000   0.000
 C8   C9 #13     C10 #2     H10      37  37  37   5     0    -179.286     0.001   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H7       37  37  37   5     0    -179.537     0.000   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H41       5   2   1   5     0      61.219    -0.562  -0.523  -0.228   0.208
 H3   C3 #7      C4 #8      H42       5   2   1   5     0     -63.717    -0.559  -0.523  -0.228   0.208
 H6   C6 #10     C7 #11     H7        5  37  37   5     0       0.918     0.002   0.000   7.000   0.000
 H7   C7 #11     C8 #12     H8        5  37  37   5     0       0.318     0.000   0.000   7.000   0.000
 H8   C8 #12     C9 #13     H9        5  37  37   5     0       0.181     0.000   0.000   7.000   0.000
 H9   C9 #13     C10 #2     H10       5  37  37   5     0       0.601     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.0817


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    59.421    18.370    38.273   -19.903    37.825     3.226

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C10 #2     S1 #1       4.729   -0.084    0.021   -0.104  -11.358  4.100  0.133 
 C1 #5      C10 #2      3.036    1.130    2.024   -0.894   -2.947  4.075  0.067 
 C2 #6      O1 #3       3.491    0.012    0.303   -0.290    7.617  3.955  0.064 
 C2 #6      O2 #4       3.563   -0.018    0.236   -0.254    7.464  3.955  0.064 
 C3 #7      C10 #2      3.686    0.021    0.335   -0.314    2.882  4.193  0.068 
 C3 #7      O1 #3       3.485    0.015    0.308   -0.293   13.196  3.955  0.064 
 C3 #7      O2 #4       3.549   -0.012    0.248   -0.261   12.965  3.955  0.064 
 C5 #9      S1 #1       4.027   -0.132    0.168   -0.300    1.890  4.100  0.133 
 C5 #9      C4 #8       3.828   -0.054    0.146   -0.200    0.444  4.075  0.067 
 C6 #10     C1 #5       3.795   -0.049    0.163   -0.212   -2.365  4.075  0.067 
 C6 #10     C3 #7       3.030    1.675    2.783   -1.108    3.496  4.193  0.068 
 C6 #10     C4 #8       4.484   -0.052    0.019   -0.071   -2.674  4.075  0.067 
 C7 #11     C10 #2      2.785    4.103    5.999   -1.896    1.977  4.193  0.068 
 C7 #11     C2 #6       3.792   -0.023    0.238   -0.261    1.620  4.193  0.068 
 C7 #11     C3 #7       4.404   -0.062    0.036   -0.098    3.223  4.193  0.068 
 C8 #12     C2 #6       4.294   -0.066    0.050   -0.116    1.910  4.193  0.068 
 C8 #12     C5 #9       2.819    3.634    5.385   -1.752   -0.370  4.193  0.068 
 C9 #13     C1 #5       4.403   -0.056    0.024   -0.080   -2.722  4.075  0.067 
 C9 #13     C2 #6       3.791   -0.023    0.238   -0.261    1.620  4.193  0.068 
 C9 #13     C6 #10      2.782    4.134    6.039   -1.905    1.978  4.193  0.068 
 H11 #14    C10 #2      3.253    0.029    0.162   -0.133    0.000  3.793  0.025 
 H11 #14    O1 #3       2.636    0.293    0.631   -0.338    0.000  3.368  0.034 
 H11 #14    O2 #4       3.363   -0.034    0.035   -0.070    0.000  3.368  0.034 
 H11 #14    C3 #7       3.169    0.061    0.219   -0.158    0.000  3.793  0.025 
 H11 #14    C4 #8       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H11 #14    C5 #9       2.899    0.296    0.576   -0.280    0.000  3.793  0.025 
 H11 #14    C6 #10      3.977   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H12 #15    C10 #2      2.946    0.235    0.488   -0.253    0.000  3.793  0.025 
 H12 #15    O1 #3       3.401   -0.034    0.030   -0.065    0.000  3.368  0.034 
 H12 #15    O2 #4       2.614    0.333    0.689   -0.357    0.000  3.368  0.034 
 H12 #15    C3 #7       3.126    0.083    0.256   -0.173    0.000  3.793  0.025 
 H12 #15    C4 #8       3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H12 #15    C5 #9       2.946    0.235    0.488   -0.253    0.000  3.793  0.025 
 H3 #16     S1 #1       3.633   -0.054    0.056   -0.110   11.053  3.643  0.054 
 H3 #16     C10 #2      4.061   -0.021    0.010   -0.031   -1.817  3.793  0.025 
 H3 #16     C1 #5       3.448   -0.026    0.048   -0.074    2.599  3.599  0.028 
 H3 #16     C5 #9       2.781    0.509    0.875   -0.366    0.375  3.793  0.025 
 H3 #16     C6 #10      2.863    0.351    0.655   -0.304   -2.565  3.793  0.025 
 H41 #17    O1 #3       2.639    0.288    0.623   -0.335    0.000  3.368  0.034 
 H41 #17    O2 #4       3.371   -0.034    0.034   -0.069    0.000  3.368  0.034 
 H41 #17    C1 #5       3.453   -0.026    0.047   -0.074    0.000  3.599  0.028 
 H41 #17    C2 #6       3.159    0.066    0.227   -0.161    0.000  3.793  0.025 
 H41 #17    H3 #16      2.623    0.004    0.100   -0.097    0.000  2.970  0.022 
 H42 #18    O1 #3       3.412   -0.034    0.029   -0.063    0.000  3.368  0.034 
 H42 #18    O2 #4       2.635    0.293    0.632   -0.338    0.000  3.368  0.034 
 H42 #18    C1 #5       3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H42 #18    C2 #6       3.135    0.078    0.247   -0.169    0.000  3.793  0.025 
 H42 #18    H3 #16      2.635    0.001    0.095   -0.094    0.000  2.970  0.022 
 H6 #19     C10 #2      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #19     C2 #6       2.739    0.612    1.015   -0.403   -2.232  3.793  0.025 
 H6 #19     C3 #7       2.812    0.444    0.785   -0.341   -5.016  3.793  0.025 
 H6 #19     C8 #12      3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H6 #19     C9 #13      3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H6 #19     H3 #16      2.413    0.097    0.263   -0.166    3.034  2.970  0.022 
 H7 #20     C10 #2      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H7 #20     C5 #9       3.421   -0.007    0.089   -0.096    0.306  3.793  0.025 
 H7 #20     C9 #13      3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H7 #20     H6 #19      2.454    0.069    0.218   -0.149    2.238  2.970  0.022 
 H8 #21     C10 #2      3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H8 #21     C5 #9       3.906   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H8 #21     C6 #10      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H8 #21     H7 #20      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H9 #22     C5 #9       3.419   -0.007    0.090   -0.097    0.306  3.793  0.025 
 H9 #22     C6 #10      3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H9 #22     C7 #11      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H9 #22     H8 #21      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H10 #23    C1 #5       2.771    0.304    0.610   -0.305    4.297  3.599  0.028 
 H10 #23    C2 #6       2.746    0.593    0.989   -0.396   -2.226  3.793  0.025 
 H10 #23    C3 #7       3.979   -0.023    0.013   -0.036   -3.563  3.793  0.025 
 H10 #23    C6 #10      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #23    C7 #11      3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H10 #23    C8 #12      3.387   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H10 #23    H11 #14     3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #23    H12 #15     2.317    0.192    0.408   -0.216    0.000  2.970  0.022 
 H10 #23    H9 #22      2.449    0.072    0.223   -0.151    2.243  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  CALCIUM FORMATE (NEUTRON STUDY, ALPHA FORM)                 981051406          

 
 
 New Structure Name/Conformational Index: CAFORM07
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C2 #1       CO2M   O3 #2       O2CM   O4 #3       O2CM   H2 #4       HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C2 #1        41    O3 #2        32    O4 #3        32    H2 #4         5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C2 #1      0.000    O3 #2     -0.500    O4 #3     -0.500    H2 #4      0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C2 #1      1.020    O3 #2     -0.900    O4 #3     -0.900    H2 #4     -0.220
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.01281
 
 Bond Stretching          0.00295
 Angle Bending            0.01574
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00588
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00000
     vdW Attraction       0.00000
     Net vdW              0.00000
 Electrostatic            0.00000
 
     RMS gradient =  2.24E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C2 #1      O3 #2         41   32     0      1.260    1.261   -0.001     0.001     9.756
 C2 #1      O4 #3         41   32     0      1.260    1.261   -0.001     0.001     9.756
 C2 #1      H2 #4         41    5     0      1.142    1.144   -0.002     0.001     3.256

      TOTAL BOND STRAIN ENERGY =     0.0030


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O3   C2 #1      O4    32   41   32    0     131.017    130.600      0.417      0.004      1.181
 O3   C2 #1      H2    32   41    5    0     114.494    113.960      0.534      0.006      0.912
 O4   C2 #1      H2    32   41    5    0     114.489    113.960      0.529      0.006      0.912

     TOTAL ANGLE STRAIN ENERGY =     0.0157


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O3   C2 #1      O4    32   41   32    0     131.017      0.417     -0.001     -0.001      0.652
 O4   C2 #1      O3    32   41   32    0     131.017      0.417     -0.001     -0.001      0.652
 O3   C2 #1      H2    32   41    5    0     114.494      0.534     -0.001     -0.002      0.852
 H2   C2 #1      O3     5   41   32    0     114.494      0.534     -0.002     -0.001      0.276
 O4   C2 #1      H2    32   41    5    0     114.489      0.529     -0.001     -0.001      0.852
 H2   C2 #1      O4     5   41   32    0     114.489      0.529     -0.002     -0.001      0.276

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0059


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O3   C2   O4   H2 #4         32 41 32  5         0.000       0.000      0.158
 O3   C2   H2   O4 #3         32 41  5 32         0.000       0.000      0.158
 O4   C2   H2   O3 #2         32 41  5 32         0.000       0.000      0.158

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0000


 OPTIMOL-ANALYZE>  # torsion
 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.000     0.000     0.000     0.000     0.000     0.000

 NO OVER-THRESHOLD INTERATIONS BETWEEN INHIBITOR  ATOMS WERE DETECTED
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  6-PHENYL-1,3,2,4,5-DIOXADITHIAZINE-2,2,4,4-TETROXIDE        981051406          

 
 
 New Structure Name/Conformational Index: CAGREH10

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           3
       PI PAIR ON O OR S           4
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO4    S2 #2       SO3    O1 #3       OSO3   O2 #4       OSO3
 O3 #5       O2S    O4 #6       O2S    O5 #7       O2S    O6 #8       O2S 
 N1 #9       N=C    C1 #10      C=N    C2 #11      CB     C3 #12      CB  
 C4 #13      CB     C5 #14      CB     C6 #15      CB     C7 #16      CB  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        18    O1 #3         6    O2 #4         6
 O3 #5        32    O4 #6        32    O5 #7        32    O6 #8        32
 N1 #9         9    C1 #10        3    C2 #11       37    C3 #12       37
 C4 #13       37    C5 #14       37    C6 #15       37    C7 #16       37
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    O4 #6      0.000    O5 #7      0.000    O6 #8      0.000
 N1 #9      0.000    C1 #10     0.000    C2 #11     0.000    C3 #12     0.000
 C4 #13     0.000    C5 #14     0.000    C6 #15     0.000    C7 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.667    S2 #2      1.672    O1 #3     -0.334    O2 #4     -0.367
 O3 #5     -0.650    O4 #6     -0.650    O5 #7     -0.650    O6 #8     -0.650
 N1 #9     -0.638    C1 #10     0.514    C2 #11     0.086    C3 #12    -0.150
 C4 #13    -0.150    C5 #14    -0.150    C6 #15    -0.150    C7 #16    -0.150
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -259.51338
 
 Bond Stretching          3.29544
 Angle Bending            6.48244
 Out-of-Plane Bending     0.00491
 Stretch-Bend             0.58077
 Bond Torsion
     Rotatable Bonds      0.00180
     Ring Bonds           3.57559
     Total Torsion        3.57739
 Nonbonded
     vdW Repulsion       46.30693
     vdW Attraction     -24.02815
     Net vdW             22.27878
 Electrostatic         -295.73311
 
     RMS gradient =  4.56E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      O1 #3         18    6     0      1.614    1.630   -0.016     0.104     5.326
 S1 #1      O2 #4         18    6     0      1.591    1.630   -0.039     0.631     5.326
 S1 #1      O3 #5         18   32     0      1.450    1.450    0.000     0.000    10.748
 S1 #1      O4 #6         18   32     0      1.447    1.450   -0.003     0.008    10.748
 S2 #2      O2 #4         18    6     0      1.590    1.630   -0.040     0.678     5.326
 S2 #2      O5 #7         18   32     0      1.447    1.450   -0.003     0.008    10.748
 S2 #2      O6 #8         18   32     0      1.445    1.450   -0.005     0.017    10.748
 S2 #2      N1 #9         18    9     0      1.608    1.626   -0.018     0.113     4.465
 O1 #3      C1 #10         6    3     0      1.336    1.355   -0.019     0.163     5.801
 N1 #9      C1 #10         9    3     0      1.284    1.290   -0.006     0.024    10.077
 C1 #10     C2 #11         3   37     1      1.483    1.457    0.026     0.214     4.488
 C2 #11     C3 #12        37   37     0      1.402    1.374    0.028     0.304     5.573
 C2 #11     C7 #16        37   37     0      1.402    1.374    0.028     0.305     5.573
 C3 #12     C4 #13        37   37     0      1.397    1.374    0.023     0.195     5.573
 C3 #12     H3 #17        37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #13     C5 #14        37   37     0      1.393    1.374    0.019     0.145     5.573
 C4 #13     H4 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #14     C6 #15        37   37     0      1.394    1.374    0.020     0.150     5.573
 C5 #14     H5 #19        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #15     C7 #16        37   37     0      1.397    1.374    0.023     0.208     5.573
 C6 #15     H6 #20        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #16     H7 #21        37    5     0      1.087    1.084    0.003     0.004     5.306

      TOTAL BOND STRAIN ENERGY =     3.2954


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     6   18    6    0     104.538    103.052      1.486      0.092      1.922
 O1   S1 #1      O3     6   18   32    0     106.650    108.063     -1.413      0.081      1.837
 O1   S1 #1      O4     6   18   32    0     108.315    108.063      0.252      0.003      1.837
 O2   S1 #1      O3     6   18   32    0     107.235    108.063     -0.828      0.028      1.837
 O2   S1 #1      O4     6   18   32    0     109.039    108.063      0.976      0.038      1.837
 O3   S1 #1      O4    32   18   32    0     120.004    120.924     -0.920      0.029      1.569
 O2   S2 #2      O5     6   18   32    0     107.519    108.063     -0.544      0.012      1.837
 O2   S2 #2      O6     6   18   32    0     109.152    108.063      1.089      0.047      1.837
 O2   S2 #2      N1     6   18    9    0      99.521     97.446      2.075      0.178      1.916
 O5   S2 #2      O6    32   18   32    0     120.766    120.924     -0.158      0.001      1.569
 O5   S2 #2      N1    32   18    9    0     108.612    109.945     -1.333      0.062      1.583
 O6   S2 #2      N1    32   18    9    0     109.176    109.945     -0.769      0.021      1.583
 S1   O1 #3      C1    18    6    3    0     121.830    121.468      0.362      0.004      1.274
 S1   O2 #4      S2    18    6   18    0     118.389    125.242     -6.853      1.439      1.334
 S2   N1 #9      C1    18    9    3    0     119.716    114.743      4.973      0.631      1.205
 O1   C1 #10     N1     6    3    9    0     125.071    119.478      5.593      0.840      1.275
 O1   C1 #10     C2     6    3   37    1     111.618    102.881      8.737      1.270      0.808
 N1   C1 #10     C2     9    3   37    1     123.305    119.569      3.736      0.297      0.997
 C1   C2 #11     C3     3   37   37    1     118.780    114.475      4.305      0.314      0.798
 C1   C2 #11     C7     3   37   37    1     121.958    114.475      7.483      0.928      0.798
 C3   C2 #11     C7    37   37   37    0     119.263    119.977     -0.714      0.008      0.669
 C2   C3 #12     C4    37   37   37    0     120.329    119.977      0.352      0.002      0.669
 C2   C3 #12     H3    37   37    5    0     120.947    120.571      0.376      0.002      0.563
 C4   C3 #12     H3    37   37    5    0     118.724    120.571     -1.847      0.043      0.563
 C3   C4 #13     C5    37   37   37    0     120.049    119.977      0.072      0.000      0.669
 C3   C4 #13     H4    37   37    5    0     119.983    120.571     -0.588      0.004      0.563
 C5   C4 #13     H4    37   37    5    0     119.967    120.571     -0.604      0.005      0.563
 C4   C5 #14     C6    37   37   37    0     120.025    119.977      0.048      0.000      0.669
 C4   C5 #14     H5    37   37    5    0     119.970    120.571     -0.601      0.004      0.563
 C6   C5 #14     H5    37   37    5    0     120.005    120.571     -0.566      0.004      0.563
 C5   C6 #15     C7    37   37   37    0     120.164    119.977      0.187      0.001      0.669
 C5   C6 #15     H6    37   37    5    0     119.836    120.571     -0.735      0.007      0.563
 C7   C6 #15     H6    37   37    5    0     120.000    120.571     -0.571      0.004      0.563
 C2   C7 #16     C6    37   37   37    0     120.170    119.977      0.193      0.001      0.669
 C2   C7 #16     H7    37   37    5    0     121.630    120.571      1.059      0.014      0.563
 C6   C7 #16     H7    37   37    5    0     118.201    120.571     -2.370      0.070      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.4824


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 O1   S1 #1      O2     6   18    6    0     104.538      1.486     -0.016     -0.005      0.088
 O2   S1 #1      O1     6   18    6    0     104.538      1.486     -0.039     -0.013      0.088
 O1   S1 #1      O3     6   18   32    0     106.650     -1.413     -0.016      0.007      0.123
 O3   S1 #1      O1    32   18    6    0     106.650     -1.413      0.000      0.000      0.369
 O1   S1 #1      O4     6   18   32    0     108.315      0.252     -0.016     -0.001      0.123
 O4   S1 #1      O1    32   18    6    0     108.315      0.252     -0.003     -0.001      0.369
 O2   S1 #1      O3     6   18   32    0     107.235     -0.828     -0.039      0.010      0.123
 O3   S1 #1      O2    32   18    6    0     107.235     -0.828      0.000      0.000      0.369
 O2   S1 #1      O4     6   18   32    0     109.039      0.976     -0.039     -0.012      0.123
 O4   S1 #1      O2    32   18    6    0     109.039      0.976     -0.003     -0.003      0.369
 O3   S1 #1      O4    32   18   32    0     120.004     -0.920      0.000      0.000      0.404
 O4   S1 #1      O3    32   18   32    0     120.004     -0.920     -0.003      0.003      0.404
 O2   S2 #2      O5     6   18   32    0     107.519     -0.544     -0.040      0.007      0.123
 O5   S2 #2      O2    32   18    6    0     107.519     -0.544     -0.003      0.002      0.369
 O2   S2 #2      O6     6   18   32    0     109.152      1.089     -0.040     -0.014      0.123
 O6   S2 #2      O2    32   18    6    0     109.152      1.089     -0.005     -0.005      0.369
 O2   S2 #2      N1     6   18    9    0      99.521      2.075     -0.040     -0.063      0.300
 N1   S2 #2      O2     9   18    6    0      99.521      2.075     -0.018     -0.029      0.300
 O5   S2 #2      O6    32   18   32    0     120.766     -0.158     -0.003      0.001      0.404
 O6   S2 #2      O5    32   18   32    0     120.766     -0.158     -0.005      0.001      0.404
 O5   S2 #2      N1    32   18    9    0     108.612     -1.333     -0.003      0.003      0.300
 N1   S2 #2      O5     9   18   32    0     108.612     -1.333     -0.018      0.018      0.300
 O6   S2 #2      N1    32   18    9    0     109.176     -0.769     -0.005      0.003      0.300
 N1   S2 #2      O6     9   18   32    0     109.176     -0.769     -0.018      0.011      0.300
 S1   O1 #3      C1    18    6    3    0     121.830      0.362     -0.016     -0.007      0.500
 C1   O1 #3      S1     3    6   18    0     121.830      0.362     -0.019     -0.005      0.300
 S1   O2 #4      S2    18    6   18    0     118.389     -6.853     -0.039      0.336      0.500
 S2   O2 #4      S1    18    6   18    0     118.389     -6.853     -0.040      0.348      0.500
 S2   N1 #9      C1    18    9    3    0     119.716      4.973     -0.018     -0.115      0.500
 C1   N1 #9      S2     3    9   18    0     119.716      4.973     -0.006     -0.021      0.300
 O1   C1 #10     N1     6    3    9    0     125.071      5.593     -0.019     -0.082      0.300
 N1   C1 #10     O1     9    3    6    0     125.071      5.593     -0.006     -0.024      0.300
 O1   C1 #10     C2     6    3   37    2     111.618      8.737     -0.019     -0.149      0.350
 C2   C1 #10     O1    37    3    6    2     111.618      8.737      0.026      0.102      0.175
 N1   C1 #10     C2     9    3   37    2     123.305      3.736     -0.006     -0.016      0.300
 C2   C1 #10     N1    37    3    9    2     123.305      3.736      0.026      0.074      0.300
 C1   C2 #11     C3     3   37   37    1     118.780      4.305      0.026      0.051      0.179
 C3   C2 #11     C1    37   37    3    1     118.780      4.305      0.028      0.066      0.217
 C1   C2 #11     C7     3   37   37    1     121.958      7.483      0.026      0.089      0.179
 C7   C2 #11     C1    37   37    3    1     121.958      7.483      0.028      0.116      0.217
 C3   C2 #11     C7    37   37   37    0     119.263     -0.714      0.028      0.021     -0.411
 C7   C2 #11     C3    37   37   37    0     119.263     -0.714      0.028      0.021     -0.411
 C2   C3 #12     C4    37   37   37    0     120.329      0.352      0.028     -0.010     -0.411
 C4   C3 #12     C2    37   37   37    0     120.329      0.352      0.023     -0.008     -0.411
 C2   C3 #12     H3    37   37    5    0     120.947      0.376      0.028      0.007      0.250
 H3   C3 #12     C2     5   37   37    0     120.947      0.376      0.004      0.001      0.279
 C4   C3 #12     H3    37   37    5    0     118.724     -1.847      0.023     -0.026      0.250
 H3   C3 #12     C4     5   37   37    0     118.724     -1.847      0.004     -0.006      0.279
 C3   C4 #13     C5    37   37   37    0     120.049      0.072      0.023     -0.002     -0.411
 C5   C4 #13     C3    37   37   37    0     120.049      0.072      0.019     -0.001     -0.411
 C3   C4 #13     H4    37   37    5    0     119.983     -0.588      0.023     -0.008      0.250
 H4   C4 #13     C3     5   37   37    0     119.983     -0.588      0.004     -0.002      0.279
 C5   C4 #13     H4    37   37    5    0     119.967     -0.604      0.019     -0.007      0.250
 H4   C4 #13     C5     5   37   37    0     119.967     -0.604      0.004     -0.002      0.279
 C4   C5 #14     C6    37   37   37    0     120.025      0.048      0.019     -0.001     -0.411
 C6   C5 #14     C4    37   37   37    0     120.025      0.048      0.020     -0.001     -0.411
 C4   C5 #14     H5    37   37    5    0     119.970     -0.601      0.019     -0.007      0.250
 H5   C5 #14     C4     5   37   37    0     119.970     -0.601      0.004     -0.002      0.279
 C6   C5 #14     H5    37   37    5    0     120.005     -0.566      0.020     -0.007      0.250
 H5   C5 #14     C6     5   37   37    0     120.005     -0.566      0.004     -0.001      0.279
 C5   C6 #15     C7    37   37   37    0     120.164      0.187      0.020     -0.004     -0.411
 C7   C6 #15     C5    37   37   37    0     120.164      0.187      0.023     -0.005     -0.411
 C5   C6 #15     H6    37   37    5    0     119.836     -0.735      0.020     -0.009      0.250
 H6   C6 #15     C5     5   37   37    0     119.836     -0.735      0.004     -0.002      0.279
 C7   C6 #15     H6    37   37    5    0     120.000     -0.571      0.023     -0.008      0.250
 H6   C6 #15     C7     5   37   37    0     120.000     -0.571      0.004     -0.002      0.279
 C2   C7 #16     C6    37   37   37    0     120.170      0.193      0.028     -0.006     -0.411
 C6   C7 #16     C2    37   37   37    0     120.170      0.193      0.023     -0.005     -0.411
 C2   C7 #16     H7    37   37    5    0     121.630      1.059      0.028      0.019      0.250
 H7   C7 #16     C2     5   37   37    0     121.630      1.059      0.003      0.002      0.279
 C6   C7 #16     H7    37   37    5    0     118.201     -2.370      0.023     -0.035      0.250
 H7   C7 #16     C6     5   37   37    0     118.201     -2.370      0.003     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5808


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 O1   C1   N1   C2 #11         6  3  9 37         0.793       0.002      0.130
 O1   C1   C2   N1 #9          6  3 37  9        -0.698       0.001      0.130
 N1   C1   C2   O1 #3          9  3 37  6         0.776       0.002      0.130
 C1   C2   C3   C7 #16         3 37 37 37         0.060       0.000      0.027
 C1   C2   C7   C3 #12         3 37 37 37        -0.062       0.000      0.027
 C3   C2   C7   C1 #10        37 37 37  3         0.060       0.000      0.027
 C2   C3   C4   H3 #17        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #13        37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #11        37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #18        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #14        37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #12        37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #19        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #15        37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #13        37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #20        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #16        37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #14        37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   H7 #21        37 37 37  5        -0.080       0.000      0.015
 C2   C7   H7   C6 #15        37 37  5 37         0.082       0.000      0.015
 C6   C7   H7   C2 #11        37 37  5 37        -0.079       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0049


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   O1 #3      C1 #10     N1       18   6   3   9     0      27.746     1.192   0.000   5.500   0.000
 S1   O1 #3      C1 #10     C2       18   6   3  37     2    -151.401     1.260   0.000   5.500   0.000
 S1   O2 #4      S2 #2      O5       18   6  18  32     0     171.767     0.005   0.000   0.000   0.100
 S1   O2 #4      S2 #2      O6       18   6  18  32     0     -55.587     0.001   0.000   0.000   0.100
 S1   O2 #4      S2 #2      N1       18   6  18   9     0      58.669     0.000   0.000   0.000   0.100
 S2   O2 #4      S1 #1      O1       18   6  18   6     0     -31.534     0.046   0.000   0.000   0.100
 S2   O2 #4      S1 #1      O3       18   6  18  32     0    -144.511     0.064   0.000   0.000   0.100
 S2   O2 #4      S1 #1      O4       18   6  18  32     0      84.119     0.035   0.000   0.000   0.100
 S2   N1 #9      C1 #10     O1       18   9   3   6     0       9.098     0.400   0.000  16.000   0.000
 S2   N1 #9      C1 #10     C2       18   9   3  37     0    -171.851     0.321   0.000  16.000   0.000
 O1   C1 #10     C2 #11     C3        6   3  37  37     1     178.747     0.001   0.000   1.743   0.000
 O1   C1 #10     C2 #11     C7        6   3  37  37     1      -1.182     0.001   0.000   1.743   0.000
 O2   S1 #1      O1 #3      C1        6  18   6   3     0     -14.634     0.086   0.000   0.000   0.100
 O2   S2 #2      N1 #9      C1        6  18   9   3     0     -48.333     0.000   0.000   0.000   0.000
 O3   S1 #1      O1 #3      C1       32  18   6   3     0      98.760     0.072   0.000   0.000   0.100
 O4   S1 #1      O1 #3      C1       32  18   6   3     0    -130.790     0.092   0.000   0.000   0.100
 O5   S2 #2      N1 #9      C1       32  18   9   3     0    -160.577     0.000   0.000   0.000   0.000
 O6   S2 #2      N1 #9      C1       32  18   9   3     0      65.905     0.000   0.000   0.000   0.000
 N1   C1 #10     C2 #11     C3        9   3  37  37     1      -0.418     0.000   0.000   2.500   0.000
 N1   C1 #10     C2 #11     C7        9   3  37  37     1     179.653     0.000   0.000   2.500   0.000
 C1   C2 #11     C3 #12     C4        3  37  37  37     0    -179.881     0.000   0.000   7.000   0.000
 C1   C2 #11     C3 #12     H3        3  37  37   5     0       0.147     0.000   0.000   7.000   0.000
 C1   C2 #11     C7 #16     C6        3  37  37  37     0     179.877     0.000   0.000   7.000   0.000
 C1   C2 #11     C7 #16     H7        3  37  37   5     0      -0.217     0.000   0.000   7.000   0.000
 C2   C3 #12     C4 #13     C5       37  37  37  37     0      -0.009     0.000   0.000   7.000   0.000
 C2   C3 #12     C4 #13     H4       37  37  37   5     0    -179.976     0.000   0.000   7.000   0.000
 C2   C7 #16     C6 #15     C5       37  37  37  37     0       0.012     0.000   0.000   7.000   0.000
 C2   C7 #16     C6 #15     H6       37  37  37   5     0     179.992     0.000   0.000   7.000   0.000
 C3   C2 #11     C7 #16     C6       37  37  37  37     0      -0.052     0.000   0.000   7.000   0.000
 C3   C2 #11     C7 #16     H7       37  37  37   5     0     179.854     0.000   0.000   7.000   0.000
 C3   C4 #13     C5 #14     C6       37  37  37  37     0      -0.031     0.000   0.000   7.000   0.000
 C3   C4 #13     C5 #14     H5       37  37  37   5     0    -179.980     0.000   0.000   7.000   0.000
 C4   C3 #12     C2 #11     C7       37  37  37  37     0       0.050     0.000   0.000   7.000   0.000
 C4   C5 #14     C6 #15     C7       37  37  37  37     0       0.029     0.000   0.000   7.000   0.000
 C4   C5 #14     C6 #15     H6       37  37  37   5     0    -179.950     0.000   0.000   7.000   0.000
 C5   C4 #13     C3 #12     H3       37  37  37   5     0     179.963     0.000   0.000   7.000   0.000
 C5   C6 #15     C7 #16     H7       37  37  37   5     0    -179.897     0.000   0.000   7.000   0.000
 C6   C5 #14     C4 #13     H4       37  37  37   5     0     179.936     0.000   0.000   7.000   0.000
 C7   C2 #11     C3 #12     H3       37  37  37   5     0    -179.922     0.000   0.000   7.000   0.000
 C7   C6 #15     C5 #14     H5       37  37  37   5     0     179.978     0.000   0.000   7.000   0.000
 H3   C3 #12     C4 #13     H4        5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000
 H4   C4 #13     C5 #14     H5        5  37  37   5     0      -0.012     0.000   0.000   7.000   0.000
 H5   C5 #14     C6 #15     H6        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H6   C6 #15     C7 #16     H7        5  37  37   5     0       0.083     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.5774


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -273.453    22.279    46.307   -24.028  -295.733     0.002

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S2 #2       2.871    1.926    3.581   -1.655  -47.558  3.807  0.133 
 O3 #5      S2 #2       3.839   -0.135    0.132   -0.267  -69.589  3.830  0.136 
 O4 #6      S2 #2       3.373    0.034    0.654   -0.620  -79.052  3.830  0.136 
 O5 #7      S1 #1       3.927   -0.132    0.098   -0.230  -67.872  3.830  0.136 
 O6 #8      S1 #1       3.101    0.651    1.719   -1.068  -85.661  3.830  0.136 
 O6 #8      O1 #3       3.128    0.044    0.417   -0.373   22.665  3.590  0.076 
 O6 #8      O4 #6       3.134    0.061    0.451   -0.390   44.066  3.620  0.076 
 N1 #9      S1 #1       2.998    1.518    3.024   -1.505  -86.926  3.899  0.137 
 N1 #9      O3 #5       3.870   -0.069    0.042   -0.111   35.126  3.709  0.073 
 N1 #9      O4 #6       3.981   -0.063    0.029   -0.092   34.163  3.709  0.073 
 C1 #10     O2 #4       2.768    1.503    2.544   -1.040  -16.682  3.799  0.067 
 C1 #10     O3 #5       3.342    0.032    0.359   -0.327  -24.519  3.823  0.068 
 C1 #10     O4 #6       3.592   -0.055    0.150   -0.205  -22.841  3.823  0.068 
 C1 #10     O5 #7       3.651   -0.062    0.122   -0.184  -22.474  3.823  0.068 
 C1 #10     O6 #8       3.043    0.443    1.044   -0.601  -26.896  3.823  0.068 
 C2 #11     S1 #1       3.817   -0.097    0.328   -0.425    9.256  4.100  0.133 
 C2 #11     S2 #2       3.911   -0.121    0.242   -0.363    9.060  4.100  0.133 
 C2 #11     O2 #4       4.202   -0.055    0.027   -0.082   -2.473  3.936  0.063 
 C2 #11     O3 #5       4.277   -0.054    0.023   -0.077   -4.300  3.955  0.064 
 C2 #11     O6 #8       4.373   -0.049    0.017   -0.067   -4.207  3.955  0.064 
 C3 #12     S2 #2       4.468   -0.108    0.044   -0.152  -18.430  4.100  0.133 
 C3 #12     O1 #3       3.623   -0.038    0.177   -0.215    3.394  3.936  0.063 
 C3 #12     N1 #9       2.868    1.875    3.042   -1.167    8.168  4.015  0.066 
 C4 #13     N1 #9       4.264   -0.059    0.030   -0.089    7.366  4.015  0.066 
 C4 #13     C1 #10      3.774   -0.041    0.187   -0.228   -5.020  4.095  0.067 
 C5 #14     C1 #10      4.285   -0.062    0.037   -0.099   -5.903  4.095  0.067 
 C5 #14     C2 #11      2.802    3.856    5.676   -1.820   -1.129  4.193  0.068 
 C6 #15     O1 #3       4.116   -0.058    0.035   -0.094    3.990  3.936  0.063 
 C6 #15     C1 #10      3.799   -0.047    0.172   -0.218   -4.986  4.095  0.067 
 C6 #15     C3 #12      2.790    4.024    5.896   -1.872    1.973  4.193  0.068 
 C7 #16     S1 #1       4.225   -0.128    0.091   -0.219  -19.428  4.100  0.133 
 C7 #16     O1 #3       2.718    2.556    3.922   -1.366    4.503  3.936  0.063 
 C7 #16     O3 #5       4.468   -0.045    0.013   -0.058    7.166  3.955  0.064 
 C7 #16     N1 #9       3.703   -0.042    0.183   -0.225    6.351  4.015  0.066 
 C7 #16     C4 #13      2.793    3.983    5.842   -1.859    1.971  4.193  0.068 
 H3 #17     S2 #2       4.090   -0.039    0.012   -0.051   20.113  3.643  0.054 
 H3 #17     N1 #9       2.561    0.637    1.097   -0.460  -12.170  3.489  0.031 
 H3 #17     C1 #10      2.701    0.479    0.853   -0.374    6.977  3.633  0.027 
 H3 #17     C5 #14      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #17     C6 #15      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H3 #17     C7 #16      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H4 #18     C2 #11      3.413   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H4 #18     C6 #15      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #18     C7 #16      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H4 #18     H3 #17      2.463    0.063    0.209   -0.146    2.230  2.970  0.022 
 H5 #19     C2 #11      3.890   -0.024    0.018   -0.042    1.090  3.793  0.025 
 H5 #19     C3 #12      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #19     C7 #16      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H5 #19     H4 #18      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H6 #20     C2 #11      3.412   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H6 #20     C3 #12      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H6 #20     C4 #13      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H6 #20     H5 #19      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H7 #21     S1 #1       3.778   -0.052    0.034   -0.085   21.698  3.643  0.054 
 H7 #21     O1 #3       2.417    0.812    1.367   -0.555   -6.737  3.325  0.035 
 H7 #21     C1 #10      2.778    0.329    0.642   -0.313    6.788  3.633  0.027 
 H7 #21     C3 #12      3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H7 #21     C4 #13      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H7 #21     C5 #14      3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H7 #21     H6 #20      2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  L-ALANYL-GLYCYL-GLYCINE MONOHYDRATE PEPSEQ A=3 ALA-GLY-GLY  981051406          

 
 
 New Structure Name/Conformational Index: CALXES20
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR+    C1 #2       CR     C2 #3       CR     C3 #4       C=ON
 O1 #5       O=CN   N2 #6       NC=O   C4 #7       CR     C5 #8       C=ON
 O2 #9       O=CN   N3 #10      NC=O   C6 #11      CR     C7 #12      CO2M
 O3 #13      O2CM   O4 #14      O2CM   H1 #15      HNR+   H2 #16      HNR+
 H3 #17      HNR+   H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HNCO   H9 #23      HC     H10 #24     HC  
 H11 #25     HNCO   H12 #26     HC     H13 #27     HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        34    C1 #2         1    C2 #3         1    C3 #4         3
 O1 #5         7    N2 #6        10    C4 #7         1    C5 #8         3
 O2 #9         7    N3 #10       10    C6 #11        1    C7 #12       41
 O3 #13       32    O4 #14       32    H1 #15       36    H2 #16       36
 H3 #17       36    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22       28    H9 #23        5    H10 #24       5
 H11 #25      28    H12 #26       5    H13 #27       5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 O1 #5      0.000    N2 #6      0.000    C4 #7      0.000    C5 #8      0.000
 O2 #9      0.000    N3 #10     0.000    C6 #11     0.000    C7 #12     0.000
 O3 #13    -0.500    O4 #14    -0.500    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.000    H12 #26    0.000    H13 #27    0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.853    C1 #2      0.564    C2 #3      0.000    C3 #4      0.569
 O1 #5     -0.570    N2 #6     -0.730    C4 #7      0.361    C5 #8      0.569
 O2 #9     -0.570    N3 #10    -0.730    C6 #11     0.194    C7 #12     0.906
 O3 #13    -0.900    O4 #14    -0.900    H1 #15     0.450    H2 #16     0.450
 H3 #17     0.450    H4 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.370    H9 #23     0.000    H10 #24    0.000
 H11 #25    0.370    H12 #26    0.000    H13 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -35.97703
 
 Bond Stretching          3.21535
 Angle Bending           11.18757
 Out-of-Plane Bending    -0.91758
 Stretch-Bend             0.05958
 Bond Torsion
     Rotatable Bonds     16.13740
     Ring Bonds           0.00000
     Total Torsion       16.13740
 Nonbonded
     vdW Repulsion       61.38709
     vdW Attraction     -33.51320
     Net vdW             27.87389
 Electrostatic          -93.53325
 
     RMS gradient =  3.97E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 N1 #1      C1 #2         34    1     0      1.476    1.480   -0.004     0.004     3.844
 N1 #1      H1 #15        34   36     0      1.051    1.028    0.023     0.229     6.163
 N1 #1      H2 #16        34   36     0      1.016    1.028   -0.012     0.060     6.163
 N1 #1      H3 #17        34   36     0      1.055    1.028    0.027     0.297     6.163
 C1 #2      C2 #3          1    1     0      1.521    1.508    0.013     0.052     4.258
 C1 #2      C3 #4          1    3     0      1.548    1.492    0.056     0.841     4.190
 C1 #2      H7 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #3      H4 #18         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #3      H5 #19         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #3      H6 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #4      O1 #5          3    7     0      1.230    1.222    0.008     0.057    12.950
 C3 #4      N2 #6          3   10     0      1.379    1.369    0.010     0.045     5.829
 N2 #6      C4 #7         10    1     0      1.466    1.436    0.030     0.284     4.664
 N2 #6      H8 #22        10   28     0      1.024    1.015    0.009     0.041     6.663
 C4 #7      C5 #8          1    3     0      1.528    1.492    0.036     0.365     4.190
 C4 #7      H9 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #7      H10 #24        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #8      O2 #9          3    7     0      1.228    1.222    0.006     0.030    12.950
 C5 #8      N3 #10         3   10     0      1.388    1.369    0.019     0.140     5.829
 N3 #10     C6 #11        10    1     0      1.471    1.436    0.035     0.390     4.664
 N3 #10     H11 #25       10   28     0      1.016    1.015    0.001     0.000     6.663
 C6 #11     C7 #12         1   41     0      1.535    1.510    0.025     0.159     3.830
 C6 #11     H12 #26        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #11     H13 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #12     O3 #13        41   32     0      1.275    1.261    0.014     0.140     9.756
 C7 #12     O4 #14        41   32     0      1.271    1.261    0.010     0.073     9.756

      TOTAL BOND STRAIN ENERGY =     3.2154


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     1   34   36    0     111.627    111.206      0.421      0.002      0.576
 C1   N1 #1      H2     1   34   36    0     118.779    111.206      7.573      0.686      0.576
 C1   N1 #1      H3     1   34   36    0     111.733    111.206      0.527      0.003      0.576
 H1   N1 #1      H2    36   34   36    0     108.427    107.787      0.640      0.005      0.578
 H1   N1 #1      H3    36   34   36    0      96.656    107.787    -11.131      1.692      0.578
 H2   N1 #1      H3    36   34   36    0     107.287    107.787     -0.500      0.003      0.578
 N1   C1 #2      C2    34    1    1    0     108.515    106.493      2.022      0.104      1.179
 N1   C1 #2      C3    34    1    3    0     113.151    107.871      5.280      0.672      1.141
 N1   C1 #2      H7    34    1    5    0     105.853    106.224     -0.371      0.003      0.872
 C2   C1 #2      C3     1    1    3    0     112.248    107.517      4.731      0.369      0.777
 C2   C1 #2      H7     1    1    5    0     109.283    110.549     -1.266      0.023      0.636
 C3   C1 #2      H7     3    1    5    0     107.540    108.385     -0.845      0.010      0.650
 C1   C2 #3      H4     1    1    5    0     110.664    110.549      0.115      0.000      0.636
 C1   C2 #3      H5     1    1    5    0     111.902    110.549      1.353      0.025      0.636
 C1   C2 #3      H6     1    1    5    0     110.880    110.549      0.331      0.002      0.636
 H4   C2 #3      H5     5    1    5    0     107.544    108.836     -1.292      0.019      0.516
 H4   C2 #3      H6     5    1    5    0     107.914    108.836     -0.922      0.010      0.516
 H5   C2 #3      H6     5    1    5    0     107.770    108.836     -1.066      0.013      0.516
 C1   C3 #4      O1     1    3    7    0     121.080    124.410     -3.330      0.233      0.938
 C1   C3 #4      N2     1    3   10    0     116.421    112.735      3.686      0.286      0.984
 O1   C3 #4      N2     7    3   10    0     122.499    127.152     -4.653      0.444      0.907
 C3   N2 #6      C4     3   10    1    0     121.345    119.600      1.745      0.054      0.821
 C3   N2 #6      H8     3   10   28    0     116.220    120.277     -4.057      0.213      0.575
 C4   N2 #6      H8     1   10   28    0     113.052    120.066     -7.014      0.624      0.552
 N2   C4 #7      C5    10    1    3    0     107.528    102.655      4.873      0.319      0.634
 N2   C4 #7      H9    10    1    5    0     107.946    107.646      0.300      0.001      0.740
 N2   C4 #7      H10   10    1    5    0     112.122    107.646      4.476      0.315      0.740
 C5   C4 #7      H9     3    1    5    0     109.044    108.385      0.659      0.006      0.650
 C5   C4 #7      H10    3    1    5    0     110.677    108.385      2.292      0.074      0.650
 H9   C4 #7      H10    5    1    5    0     109.432    108.836      0.596      0.004      0.516
 C4   C5 #8      O2     1    3    7    0     122.030    124.410     -2.380      0.118      0.938
 C4   C5 #8      N3     1    3   10    0     113.561    112.735      0.826      0.015      0.984
 O2   C5 #8      N3     7    3   10    0     123.905    127.152     -3.247      0.214      0.907
 C5   N3 #10     C6     3   10    1    0     115.908    119.600     -3.692      0.252      0.821
 C5   N3 #10     H11    3   10   28    0     114.945    120.277     -5.332      0.372      0.575
 C6   N3 #10     H11    1   10   28    0     112.264    120.066     -7.802      0.777      0.552
 N3   C6 #11     C7    10    1   41    0     110.050    110.961     -0.911      0.020      1.087
 N3   C6 #11     H12   10    1    5    0     110.214    107.646      2.568      0.105      0.740
 N3   C6 #11     H13   10    1    5    0     107.317    107.646     -0.329      0.002      0.740
 C7   C6 #11     H12   41    1    5    0     110.023    108.904      1.119      0.014      0.525
 C7   C6 #11     H13   41    1    5    0     110.131    108.904      1.227      0.017      0.525
 H12  C6 #11     H13    5    1    5    0     109.061    108.836      0.225      0.001      0.516
 C6   C7 #12     O3     1   41   32    0     118.925    114.689      4.236      0.462      1.209
 C6   C7 #12     O4     1   41   32    0     117.938    114.689      3.249      0.273      1.209
 O3   C7 #12     O4    32   41   32    0     121.401    130.600     -9.199      2.331      1.181

     TOTAL ANGLE STRAIN ENERGY =    11.1876


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   N1 #1      H1     1   34   36    0     111.627      0.421     -0.004     -0.001      0.160
 H1   N1 #1      C1    36   34    1    0     111.627      0.421      0.023      0.000     -0.009
 C1   N1 #1      H2     1   34   36    0     118.779      7.573     -0.004     -0.011      0.160
 H2   N1 #1      C1    36   34    1    0     118.779      7.573     -0.012      0.002     -0.009
 C1   N1 #1      H3     1   34   36    0     111.733      0.527     -0.004     -0.001      0.160
 H3   N1 #1      C1    36   34    1    0     111.733      0.527      0.027      0.000     -0.009
 H1   N1 #1      H2    36   34   36    0     108.427      0.640      0.023      0.003      0.087
 H2   N1 #1      H1    36   34   36    0     108.427      0.640     -0.012     -0.002      0.087
 H1   N1 #1      H3    36   34   36    0      96.656    -11.131      0.023     -0.057      0.087
 H3   N1 #1      H1    36   34   36    0      96.656    -11.131      0.027     -0.065      0.087
 H2   N1 #1      H3    36   34   36    0     107.287     -0.500     -0.012      0.001      0.087
 H3   N1 #1      H2    36   34   36    0     107.287     -0.500      0.027     -0.003      0.087
 N1   C1 #2      C2    34    1    1    0     108.515      2.022     -0.004     -0.008      0.436
 C2   C1 #2      N1     1    1   34    0     108.515      2.022      0.013      0.016      0.236
 N1   C1 #2      C3    34    1    3    0     113.151      5.280     -0.004     -0.014      0.300
 C3   C1 #2      N1     3    1   34    0     113.151      5.280      0.056      0.222      0.300
 N1   C1 #2      H7    34    1    5    0     105.853     -0.371     -0.004      0.001      0.342
 H7   C1 #2      N1     5    1   34    0     105.853     -0.371      0.003      0.000     -0.003
 C2   C1 #2      C3     1    1    3    0     112.248      4.731      0.013      0.033      0.211
 C3   C1 #2      C2     3    1    1    0     112.248      4.731      0.056      0.061      0.092
 C2   C1 #2      H7     1    1    5    0     109.283     -1.266      0.013     -0.009      0.227
 H7   C1 #2      C2     5    1    1    0     109.283     -1.266      0.003     -0.001      0.070
 C3   C1 #2      H7     3    1    5    0     107.540     -0.845      0.056     -0.019      0.157
 H7   C1 #2      C3     5    1    3    0     107.540     -0.845      0.003     -0.001      0.115
 C1   C2 #3      H4     1    1    5    0     110.664      0.115      0.013      0.001      0.227
 H4   C2 #3      C1     5    1    1    0     110.664      0.115      0.002      0.000      0.070
 C1   C2 #3      H5     1    1    5    0     111.902      1.353      0.013      0.010      0.227
 H5   C2 #3      C1     5    1    1    0     111.902      1.353      0.003      0.001      0.070
 C1   C2 #3      H6     1    1    5    0     110.880      0.331      0.013      0.002      0.227
 H6   C2 #3      C1     5    1    1    0     110.880      0.331      0.002      0.000      0.070
 H4   C2 #3      H5     5    1    5    0     107.544     -1.292      0.002     -0.001      0.115
 H5   C2 #3      H4     5    1    5    0     107.544     -1.292      0.003     -0.001      0.115
 H4   C2 #3      H6     5    1    5    0     107.914     -0.922      0.002     -0.001      0.115
 H6   C2 #3      H4     5    1    5    0     107.914     -0.922      0.002     -0.001      0.115
 H5   C2 #3      H6     5    1    5    0     107.770     -1.066      0.003     -0.001      0.115
 H6   C2 #3      H5     5    1    5    0     107.770     -1.066      0.002     -0.001      0.115
 C1   C3 #4      O1     1    3    7    0     121.080     -3.330      0.056     -0.072      0.154
 O1   C3 #4      C1     7    3    1    0     121.080     -3.330      0.008     -0.056      0.856
 C1   C3 #4      N2     1    3   10    0     116.421      3.686      0.056      0.115      0.223
 N2   C3 #4      C1    10    3    1    0     116.421      3.686      0.010      0.071      0.732
 O1   C3 #4      N2     7    3   10    0     122.499     -4.653      0.008     -0.071      0.771
 N2   C3 #4      O1    10    3    7    0     122.499     -4.653      0.010     -0.043      0.353
 C3   N2 #6      C4     3   10    1    0     121.345      1.745      0.010      0.016      0.340
 C4   N2 #6      C3     1   10    3    0     121.345      1.745      0.030     -0.003     -0.021
 C3   N2 #6      H8     3   10   28    0     116.220     -4.057      0.010     -0.015      0.137
 H8   N2 #6      C3    28   10    3    0     116.220     -4.057      0.009     -0.006      0.066
 C4   N2 #6      H8     1   10   28    0     113.052     -7.014      0.030     -0.082      0.155
 H8   N2 #6      C4    28   10    1    0     113.052     -7.014      0.009      0.008     -0.051
 N2   C4 #7      C5    10    1    3    0     107.528      4.873      0.030      0.071      0.195
 C5   C4 #7      N2     3    1   10    0     107.528      4.873      0.036      0.017      0.038
 N2   C4 #7      H9    10    1    5    0     107.946      0.300      0.030      0.006      0.261
 H9   C4 #7      N2     5    1   10    0     107.946      0.300      0.001      0.000      0.043
 N2   C4 #7      H10   10    1    5    0     112.122      4.476      0.030      0.088      0.261
 H10  C4 #7      N2     5    1   10    0     112.122      4.476      0.000      0.000      0.043
 C5   C4 #7      H9     3    1    5    0     109.044      0.659      0.036      0.009      0.157
 H9   C4 #7      C5     5    1    3    0     109.044      0.659      0.001      0.000      0.115
 C5   C4 #7      H10    3    1    5    0     110.677      2.292      0.036      0.033      0.157
 H10  C4 #7      C5     5    1    3    0     110.677      2.292      0.000      0.000      0.115
 H9   C4 #7      H10    5    1    5    0     109.432      0.596      0.001      0.000      0.115
 H10  C4 #7      H9     5    1    5    0     109.432      0.596      0.000      0.000      0.115
 C4   C5 #8      O2     1    3    7    0     122.030     -2.380      0.036     -0.033      0.154
 O2   C5 #8      C4     7    3    1    0     122.030     -2.380      0.006     -0.029      0.856
 C4   C5 #8      N3     1    3   10    0     113.561      0.826      0.036      0.017      0.223
 N3   C5 #8      C4    10    3    1    0     113.561      0.826      0.019      0.028      0.732
 O2   C5 #8      N3     7    3   10    0     123.905     -3.247      0.006     -0.036      0.771
 N3   C5 #8      O2    10    3    7    0     123.905     -3.247      0.019     -0.054      0.353
 C5   N3 #10     C6     3   10    1    0     115.908     -3.692      0.019     -0.059      0.340
 C6   N3 #10     C5     1   10    3    0     115.908     -3.692      0.035      0.007     -0.021
 C5   N3 #10     H11    3   10   28    0     114.945     -5.332      0.019     -0.034      0.137
 H11  N3 #10     C5    28   10    3    0     114.945     -5.332      0.001      0.000      0.066
 C6   N3 #10     H11    1   10   28    0     112.264     -7.802      0.035     -0.107      0.155
 H11  N3 #10     C6    28   10    1    0     112.264     -7.802      0.001      0.001     -0.051
 N3   C6 #11     C7    10    1   41    0     110.050     -0.911      0.035     -0.024      0.300
 C7   C6 #11     N3    41    1   10    0     110.050     -0.911      0.025     -0.017      0.300
 N3   C6 #11     H12   10    1    5    0     110.214      2.568      0.035      0.059      0.261
 H12  C6 #11     N3     5    1   10    0     110.214      2.568      0.001      0.000      0.043
 N3   C6 #11     H13   10    1    5    0     107.317     -0.329      0.035     -0.008      0.261
 H13  C6 #11     N3     5    1   10    0     107.317     -0.329      0.001      0.000      0.043
 C7   C6 #11     H12   41    1    5    0     110.023      1.119      0.025      0.008      0.118
 H12  C6 #11     C7     5    1   41    0     110.023      1.119      0.001      0.000      0.093
 C7   C6 #11     H13   41    1    5    0     110.131      1.227      0.025      0.009      0.118
 H13  C6 #11     C7     5    1   41    0     110.131      1.227      0.001      0.000      0.093
 H12  C6 #11     H13    5    1    5    0     109.061      0.225      0.001      0.000      0.115
 H13  C6 #11     H12    5    1    5    0     109.061      0.225      0.001      0.000      0.115
 C6   C7 #12     O3     1   41   32    0     118.925      4.236      0.025      0.132      0.503
 O3   C7 #12     C6    32   41    1    0     118.925      4.236      0.014      0.144      0.943
 C6   C7 #12     O4     1   41   32    0     117.938      3.249      0.025      0.101      0.503
 O4   C7 #12     C6    32   41    1    0     117.938      3.249      0.010      0.079      0.943
 O3   C7 #12     O4    32   41   32    0     121.401     -9.199      0.014     -0.216      0.652
 O4   C7 #12     O3    32   41   32    0     121.401     -9.199      0.010     -0.156      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0596


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C1   C3   O1   N2 #6          1  3  7 10         0.075       0.000      0.129
 C1   C3   N2   O1 #5          1  3 10  7        -0.072       0.000      0.129
 O1   C3   N2   C1 #2          7  3 10  1         0.076       0.000      0.129
 C3   N2   C4   H8 #22         3 10  1 28        31.654      -0.439     -0.020
 C3   N2   H8   C4 #7          3 10 28  1       -29.974      -0.394     -0.020
 C4   N2   H8   C3 #4          1 10 28  3        29.149      -0.373     -0.020
 C4   C5   O2   N3 #10         1  3  7 10        -7.195       0.146      0.129
 C4   C5   N3   O2 #9          1  3 10  7         6.652       0.125      0.129
 O2   C5   N3   C4 #7          7  3 10  1        -7.351       0.153      0.129
 C5   N3   C6   H11 #25        3 10  1 28       -40.986      -0.737     -0.020
 C5   N3   H11  C6 #11         3 10 28  1        40.591      -0.722     -0.020
 C6   N3   H11  C5 #8          1 10 28  3       -39.605      -0.688     -0.020
 C6   C7   O3   O4 #14         1 41 32 32       -13.032       0.663      0.178
 C6   C7   O4   O3 #13         1 41 32 32        12.909       0.650      0.178
 O3   C7   O4   C6 #11        32 41 32  1       -13.370       0.697      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9176


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 N1   C1 #2      C2 #3      H4       34   1   1   5     0     178.879     0.000   0.692  -0.530   0.278
 N1   C1 #2      C2 #3      H5       34   1   1   5     0      58.954     0.136   0.692  -0.530   0.278
 N1   C1 #2      C2 #3      H6       34   1   1   5     0     -61.404     0.103   0.692  -0.530   0.278
 N1   C1 #2      C3 #4      O1       34   1   3   7     0     107.750     0.723   0.000   0.400   0.400
 N1   C1 #2      C3 #4      N2       34   1   3  10     0     -72.166     0.392   0.000   0.400   0.300
 C1   C3 #4      N2 #6      C4        1   3  10   1     0     174.650     0.065   0.647   6.159   0.507
 C1   C3 #4      N2 #6      H8        1   3  10  28     0      30.452     1.872  -0.294   5.805   1.342
 C2   C1 #2      N1 #1      H1        1   1  34  36     0     -69.000     0.010   0.000   0.000   0.187
 C2   C1 #2      N1 #1      H2        1   1  34  36     0      58.281     0.000   0.000   0.000   0.187
 C2   C1 #2      N1 #1      H3        1   1  34  36     0    -175.992     0.002   0.000   0.000   0.187
 C2   C1 #2      C3 #4      O1        1   1   3   7     0    -129.016     0.544   0.825   0.139   0.325
 C2   C1 #2      C3 #4      N2        1   1   3  10     0      51.068    -0.007  -0.927   1.112   1.388
 C3   C1 #2      N1 #1      H1        3   1  34  36     0      56.271     0.002   0.000   0.000   0.250
 C3   C1 #2      N1 #1      H2        3   1  34  36     0    -176.448     0.002   0.000   0.000   0.250
 C3   C1 #2      N1 #1      H3        3   1  34  36     0     -50.721     0.014   0.000   0.000   0.250
 C3   C1 #2      C2 #3      H4        3   1   1   5     0      53.079    -0.168  -0.256   0.058   0.000
 C3   C1 #2      C2 #3      H5        3   1   1   5     0     -66.846    -0.129  -0.256   0.058   0.000
 C3   C1 #2      C2 #3      H6        3   1   1   5     0     172.795     0.000  -0.256   0.058   0.000
 C3   N2 #6      C4 #7      C5        3  10   1   3     0    -106.588     0.102   3.100  -2.529   1.494
 C3   N2 #6      C4 #7      H9        3  10   1   5     0     135.897     0.382  -2.099   1.363   0.021
 C3   N2 #6      C4 #7      H10       3  10   1   5     0      15.290    -1.949  -2.099   1.363   0.021
 O1   C3 #4      C1 #2      H7        7   3   1   5     0      -8.785     0.914   0.659  -1.407   0.308
 O1   C3 #4      N2 #6      C4        7   3  10   1     0      -5.265    -0.410  -0.319   6.294  -0.147
 O1   C3 #4      N2 #6      H8        7   3  10  28     0    -149.463     1.150   1.435   4.975  -0.454
 N2   C3 #4      C1 #2      H7       10   3   1   5     0     171.299     0.018  -0.412   0.693   0.087
 N2   C4 #7      C5 #8      O2       10   1   3   7     0     -99.590     4.425   0.338   2.772   2.145
 N2   C4 #7      C5 #8      N3       10   1   3  10     0      72.557     0.543   0.548   0.000   1.795
 C4   C5 #8      N3 #10     C6        1   3  10   1     0    -126.095     4.649   0.647   6.159   0.507
 C4   C5 #8      N3 #10     H11       1   3  10  28     0       7.573     1.098  -0.294   5.805   1.342
 C5   C4 #7      N2 #6      H8        3   1  10  28     0      38.639     0.293   0.079   0.280   0.402
 C5   N3 #10     C6 #11     C7        3  10   1  41     0      78.470     0.216   0.000   0.000   1.000
 C5   N3 #10     C6 #11     H12       3  10   1   5     0     -43.049    -1.177  -2.099   1.363   0.021
 C5   N3 #10     C6 #11     H13       3  10   1   5     0    -161.692     0.086  -2.099   1.363   0.021
 O2   C5 #8      C4 #7      H9        7   3   1   5     0      17.209     0.771   0.659  -1.407   0.308
 O2   C5 #8      C4 #7      H10       7   3   1   5     0     137.637    -0.306   0.659  -1.407   0.308
 O2   C5 #8      N3 #10     C6        7   3  10   1     0      45.882     2.954  -0.319   6.294  -0.147
 O2   C5 #8      N3 #10     H11       7   3  10  28     0     179.550     0.000   1.435   4.975  -0.454
 N3   C5 #8      C4 #7      H9       10   3   1   5     0    -170.645     0.021  -0.412   0.693   0.087
 N3   C5 #8      C4 #7      H10      10   3   1   5     0     -50.216     0.077  -0.412   0.693   0.087
 N3   C6 #11     C7 #12     O3       10   1  41  32     0     -75.650     0.563   0.000   0.600   0.000
 N3   C6 #11     C7 #12     O4       10   1  41  32     0      89.563     0.600   0.000   0.600   0.000
 C7   C6 #11     N3 #10     H11      41   1  10  28     0     -56.400     0.003   0.000   0.000   0.300
 O3   C7 #12     C6 #11     H12      32  41   1   5     0      45.983    -0.014   0.000   0.000  -0.106
 O3   C7 #12     C6 #11     H13      32  41   1   5     0     166.234    -0.013   0.000   0.000  -0.106
 O4   C7 #12     C6 #11     H12      32  41   1   5     0    -148.804    -0.056   0.000   0.000  -0.106
 O4   C7 #12     C6 #11     H13      32  41   1   5     0     -28.554    -0.057   0.000   0.000  -0.106
 H1   N1 #1      C1 #2      H7       36  34   1   5     0     173.798     0.007   0.000   0.000   0.259
 H2   N1 #1      C1 #2      H7       36  34   1   5     0     -58.922     0.000   0.000   0.000   0.259
 H3   N1 #1      C1 #2      H7       36  34   1   5     0      66.805     0.008   0.000   0.000   0.259
 H4   C2 #3      C1 #2      H7        5   1   1   5     0     -66.136    -0.952   0.284  -1.386   0.314
 H5   C2 #3      C1 #2      H7        5   1   1   5     0     173.939    -0.007   0.284  -1.386   0.314
 H6   C2 #3      C1 #2      H7        5   1   1   5     0      53.580    -0.662   0.284  -1.386   0.314
 H8   N2 #6      C4 #7      H9       28  10   1   5     0     -78.876    -0.306  -0.616   0.000   0.274
 H8   N2 #6      C4 #7      H10      28  10   1   5     0     160.516     0.048  -0.616   0.000   0.274
 H11  N3 #10     C6 #11     H12      28  10   1   5     0    -177.919     0.001  -0.616   0.000   0.274
 H11  N3 #10     C6 #11     H13      28  10   1   5     0      63.439    -0.444  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =    16.1374


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -49.522    27.874    61.387   -33.513   -93.533    16.137

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #5      N1 #1       3.385   -0.032    0.225   -0.257   35.251  3.717  0.070 
 O1 #5      C2 #3       3.545   -0.057    0.134   -0.191    0.000  3.747  0.067 
 N2 #6      N1 #1       3.140    0.366    0.945   -0.580   48.619  3.890  0.072 
 N2 #6      C2 #3       2.969    0.934    1.770   -0.836    0.000  3.914  0.070 
 C4 #7      N1 #1       4.461   -0.046    0.013   -0.059  -22.674  3.914  0.070 
 C4 #7      C1 #2       3.868   -0.067    0.085   -0.153   12.948  3.938  0.068 
 C4 #7      C2 #3       4.391   -0.050    0.016   -0.066    0.000  3.938  0.068 
 C4 #7      O1 #5       2.813    1.022    1.874   -0.852  -17.905  3.747  0.067 
 C5 #8      C3 #4       3.388    0.104    0.493   -0.389   23.451  3.984  0.068 
 C5 #8      O1 #5       3.732   -0.065    0.076   -0.142  -28.480  3.776  0.066 
 O2 #9      N2 #6       3.223    0.051    0.405   -0.354   31.663  3.717  0.070 
 N3 #10     N1 #1       4.508   -0.044    0.010   -0.055   45.367  3.890  0.072 
 N3 #10     C3 #4       3.455    0.025    0.352   -0.327  -39.360  3.938  0.070 
 N3 #10     O1 #5       3.552   -0.064    0.124   -0.188   38.365  3.717  0.070 
 N3 #10     N2 #6       2.980    0.844    1.656   -0.812   43.821  3.890  0.072 
 C6 #11     N1 #1       4.235   -0.058    0.025   -0.083  -12.831  3.914  0.070 
 C6 #11     C3 #4       4.063   -0.066    0.049   -0.115    8.916  3.961  0.068 
 C6 #11     N2 #6       3.684   -0.057    0.150   -0.208  -12.604  3.914  0.070 
 C6 #11     C4 #7       3.588   -0.032    0.217   -0.249    4.798  3.938  0.068 
 C6 #11     O2 #9       2.878    0.746    1.481   -0.735   -9.409  3.747  0.067 
 C7 #12     N1 #1       2.831    1.832    3.009   -1.178  -89.084  3.938  0.070 
 C7 #12     C1 #2       3.669   -0.046    0.177   -0.223   45.625  3.961  0.068 
 C7 #12     C3 #4       3.406    0.088    0.463   -0.376   49.529  3.984  0.068 
 C7 #12     O1 #5       3.983   -0.060    0.033   -0.093  -42.526  3.776  0.066 
 C7 #12     N2 #6       3.278    0.189    0.648   -0.459  -66.002  3.938  0.070 
 C7 #12     C4 #7       3.801   -0.063    0.114   -0.177   28.207  3.961  0.068 
 C7 #12     C5 #8       3.114    0.588    1.258   -0.670   40.581  3.984  0.068 
 C7 #12     O2 #9       3.645   -0.063    0.103   -0.165  -46.416  3.776  0.066 
 O3 #13     N1 #1       2.496    4.457    6.502   -2.045  100.126  3.767  0.072 
 O3 #13     C1 #2       3.315    0.034    0.367   -0.333  -50.094  3.795  0.069 
 O3 #13     C2 #3       3.987   -0.063    0.036   -0.100    0.000  3.795  0.069 
 O3 #13     C3 #4       3.260    0.096    0.480   -0.385  -51.371  3.823  0.068 
 O3 #13     N2 #6       2.857    0.965    1.830   -0.864   75.053  3.767  0.072 
 O3 #13     C4 #7       3.638   -0.064    0.118   -0.182  -29.265  3.795  0.069 
 O3 #13     C5 #8       3.167    0.205    0.669   -0.464  -52.853  3.823  0.068 
 O3 #13     O2 #9       3.477   -0.075    0.102   -0.176   48.296  3.559  0.076 
 O3 #13     N3 #10      3.073    0.299    0.840   -0.541   52.397  3.767  0.072 
 O4 #14     N1 #1       2.502    4.364    6.380   -2.017   99.911  3.767  0.072 
 O4 #14     C1 #2       3.455   -0.031    0.223   -0.254  -48.086  3.795  0.069 
 O4 #14     C3 #4       3.451   -0.021    0.245   -0.266  -48.573  3.823  0.068 
 O4 #14     O1 #5       3.818   -0.065    0.031   -0.096   44.042  3.559  0.076 
 O4 #14     N2 #6       3.811   -0.072    0.062   -0.134   56.517  3.767  0.072 
 O4 #14     C5 #8       4.052   -0.061    0.032   -0.093  -41.452  3.823  0.068 
 O4 #14     N3 #10      3.176    0.141    0.579   -0.437   50.723  3.767  0.072 
 H1 #15     C2 #3       2.745    0.076    0.285   -0.209    0.000  3.276  0.033 
 H1 #15     C3 #4       2.747    0.088    0.303   -0.215   22.795  3.299  0.033 
 H1 #15     C7 #12      2.272    1.377    2.104   -0.727   58.309  3.299  0.033 
 H1 #15     O3 #13      1.574    1.805    2.526   -0.721  -82.829  2.494  0.019 
 H1 #15     O4 #14      2.411   -0.018    0.029   -0.047  -54.638  2.494  0.019 
 H2 #16     C2 #3       2.742    0.078    0.288   -0.210    0.000  3.276  0.033 
 H2 #16     C3 #4       3.461   -0.030    0.018   -0.048   18.164  3.299  0.033 
 H2 #16     C7 #12      3.550   -0.028    0.013   -0.040   37.603  3.299  0.033 
 H3 #17     C2 #3       3.374   -0.032    0.023   -0.055    0.000  3.276  0.033 
 H3 #17     C3 #4       2.711    0.118    0.352   -0.235   23.100  3.299  0.033 
 H3 #17     C7 #12      2.301    1.202    1.872   -0.670   57.581  3.299  0.033 
 H3 #17     O3 #13      2.474   -0.019    0.021   -0.039  -53.288  2.494  0.019 
 H3 #17     O4 #14      1.595    1.599    2.260   -0.662  -81.734  2.494  0.019 
 H4 #18     N1 #1       3.395   -0.027    0.055   -0.081    0.000  3.563  0.030 
 H4 #18     C3 #4       2.749    0.380    0.714   -0.334    0.000  3.633  0.027 
 H4 #18     O1 #5       3.541   -0.030    0.013   -0.044    0.000  3.280  0.036 
 H4 #18     N2 #6       3.165    0.001    0.129   -0.129    0.000  3.563  0.030 
 H5 #19     N1 #1       2.698    0.407    0.768   -0.360    0.000  3.563  0.030 
 H5 #19     C3 #4       2.876    0.195    0.445   -0.250    0.000  3.633  0.027 
 H5 #19     N2 #6       2.777    0.270    0.569   -0.299    0.000  3.563  0.030 
 H5 #19     O3 #13      3.560   -0.031    0.017   -0.048    0.000  3.368  0.034 
 H5 #19     H1 #15      2.575   -0.013    0.058   -0.072    0.000  2.792  0.021 
 H6 #20     N1 #1       2.702    0.399    0.755   -0.356    0.000  3.563  0.030 
 H6 #20     C3 #4       3.500   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H6 #20     H2 #16      2.591   -0.015    0.054   -0.069    0.000  2.792  0.021 
 H7 #21     O1 #5       2.518    0.410    0.811   -0.401    0.000  3.280  0.036 
 H7 #21     N2 #6       3.373   -0.026    0.059   -0.085    0.000  3.563  0.030 
 H7 #21     H2 #16      2.463    0.004    0.100   -0.096    0.000  2.792  0.021 
 H7 #21     H3 #17      2.439    0.010    0.112   -0.102    0.000  2.792  0.021 
 H7 #21     H4 #18      2.532    0.030    0.152   -0.122    0.000  2.970  0.022 
 H7 #21     H5 #19      3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H7 #21     H6 #20      2.455    0.068    0.217   -0.149    0.000  2.970  0.022 
 H8 #22     N1 #1       2.857    0.011    0.172   -0.161  -36.052  3.252  0.035 
 H8 #22     C1 #2       2.631    0.183    0.457   -0.274   19.383  3.276  0.033 
 H8 #22     C2 #3       2.939   -0.006    0.128   -0.134    0.000  3.276  0.033 
 H8 #22     C5 #8       2.506    0.429    0.817   -0.388   20.510  3.299  0.033 
 H8 #22     C6 #11      3.437   -0.030    0.018   -0.048    6.839  3.276  0.033 
 H8 #22     C7 #12      2.842    0.032    0.205   -0.173   38.485  3.299  0.033 
 H8 #22     O3 #13      2.091    0.042    0.160   -0.117  -51.641  2.494  0.019 
 H8 #22     H1 #15      2.283    0.011    0.115   -0.104   23.698  2.614  0.022 
 H8 #22     H5 #19      2.445    0.009    0.109   -0.100    0.000  2.792  0.021 
 H9 #23     C3 #4       3.253   -0.004    0.109   -0.113    0.000  3.633  0.027 
 H9 #23     O2 #9       2.555    0.331    0.696   -0.365    0.000  3.280  0.036 
 H9 #23     N3 #10      3.352   -0.024    0.064   -0.089    0.000  3.563  0.030 
 H9 #23     H8 #22      2.540   -0.009    0.069   -0.078    0.000  2.792  0.021 
 H10 #24    C3 #4       2.617    0.705    1.163   -0.458    0.000  3.633  0.027 
 H10 #24    O1 #5       2.441    0.624    1.114   -0.490    0.000  3.280  0.036 
 H10 #24    O2 #9       3.207   -0.036    0.048   -0.084    0.000  3.280  0.036 
 H10 #24    N3 #10      2.663    0.483    0.875   -0.391    0.000  3.563  0.030 
 H11 #25    C3 #4       2.944   -0.003    0.135   -0.138   23.353  3.299  0.033 
 H11 #25    C4 #7       2.478    0.459    0.862   -0.403   13.161  3.276  0.033 
 H11 #25    C7 #12      2.671    0.157    0.414   -0.258   30.678  3.299  0.033 
 H11 #25    H10 #24     2.363    0.037    0.162   -0.125    0.000  2.792  0.021 
 H12 #26    C5 #8       2.602    0.753    1.228   -0.475    0.000  3.633  0.027 
 H12 #26    O2 #9       2.551    0.338    0.707   -0.369    0.000  3.280  0.036 
 H12 #26    O3 #13      2.663    0.249    0.566   -0.317    0.000  3.368  0.034 
 H12 #26    O4 #14      3.251   -0.033    0.054   -0.087    0.000  3.368  0.034 
 H13 #27    C5 #8       3.301   -0.012    0.091   -0.102    0.000  3.633  0.027 
 H13 #27    O3 #13      3.304   -0.034    0.044   -0.078    0.000  3.368  0.034 
 H13 #27    O4 #14      2.564    0.439    0.842   -0.403    0.000  3.368  0.034 
 H13 #27    H11 #25     2.420    0.016    0.123   -0.107    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  CALCIUM MALONATE DIHYDRATE (NEUTRON STUDY)                  981051406          

 
 
 New Structure Name/Conformational Index: CAMALD03
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CO2M   C2 #2       CR     C3 #3       CO2M   O1 #4       O2CM
 O2 #5       O2CM   O3 #6       O2CM   O4 #7       O2CM   H21 #8      HC  
 H22 #9      HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        41    C2 #2         1    C3 #3        41    O1 #4        32
 O2 #5        32    O3 #6        32    O4 #7        32    H21 #8        5
 H22 #9        5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    O1 #4     -0.500
 O2 #5     -0.500    O3 #6     -0.500    O4 #7     -0.500    H21 #8     0.000
 H22 #9     0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.906    C2 #2     -0.212    C3 #3      0.906    O1 #4     -0.900
 O2 #5     -0.900    O3 #6     -0.900    O4 #7     -0.900    H21 #8     0.000
 H22 #9     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     36.83909
 
 Bond Stretching          0.31361
 Angle Bending            1.99835
 Out-of-Plane Bending     1.63450
 Stretch-Bend            -0.20054
 Bond Torsion
     Rotatable Bonds      1.47794
     Ring Bonds           0.00000
     Total Torsion        1.47794
 Nonbonded
     vdW Repulsion        7.68541
     vdW Attraction      -4.64129
     Net vdW              3.04411
 Electrostatic           28.57112
 
     RMS gradient =  3.42E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 C1 #1      C2 #2         41    1     0      1.507    1.510   -0.003     0.003     3.830
 C1 #1      O1 #4         41   32     0      1.274    1.261    0.013     0.120     9.756
 C1 #1      O2 #5         41   32     0      1.268    1.261    0.007     0.031     9.756
 C2 #2      C3 #3          1   41     0      1.507    1.510   -0.003     0.003     3.830
 C2 #2      H21 #8         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #2      H22 #9         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #3      O3 #6         41   32     0      1.274    1.261    0.013     0.119     9.756
 C3 #3      O4 #7         41   32     0      1.268    1.261    0.007     0.031     9.756

      TOTAL BOND STRAIN ENERGY =     0.3136


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.267    114.689      0.578      0.009      1.209
 C2   C1 #1      O2     1   41   32    0     117.525    114.689      2.836      0.209      1.209
 O1   C1 #1      O2    32   41   32    0     126.504    130.600     -4.096      0.447      1.181
 C1   C2 #2      C3    41    1   41    0     110.292    105.400      4.892      0.548      1.082
 C1   C2 #2      H21   41    1    5    0     110.881    108.904      1.977      0.044      0.525
 C1   C2 #2      H22   41    1    5    0     108.810    108.904     -0.094      0.000      0.525
 C3   C2 #2      H21   41    1    5    0     108.811    108.904     -0.093      0.000      0.525
 C3   C2 #2      H22   41    1    5    0     110.887    108.904      1.983      0.045      0.525
 H21  C2 #2      H22    5    1    5    0     107.120    108.836     -1.716      0.034      0.516
 C2   C3 #3      O3     1   41   32    0     115.262    114.689      0.573      0.009      1.209
 C2   C3 #3      O4     1   41   32    0     117.523    114.689      2.834      0.209      1.209
 O3   C3 #3      O4    32   41   32    0     126.511    130.600     -4.089      0.445      1.181

     TOTAL ANGLE STRAIN ENERGY =     1.9984


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C2   C1 #1      O1     1   41   32    0     115.267      0.578     -0.003     -0.003      0.503
 O1   C1 #1      C2    32   41    1    0     115.267      0.578      0.013      0.018      0.943
 C2   C1 #1      O2     1   41   32    0     117.525      2.836     -0.003     -0.012      0.503
 O2   C1 #1      C2    32   41    1    0     117.525      2.836      0.007      0.045      0.943
 O1   C1 #1      O2    32   41   32    0     126.504     -4.096      0.013     -0.089      0.652
 O2   C1 #1      O1    32   41   32    0     126.504     -4.096      0.007     -0.045      0.652
 C1   C2 #2      C3    41    1   41    0     110.292      4.892     -0.003     -0.013      0.300
 C3   C2 #2      C1    41    1   41    0     110.292      4.892     -0.003     -0.013      0.300
 C1   C2 #2      H21   41    1    5    0     110.881      1.977     -0.003     -0.002      0.118
 H21  C2 #2      C1     5    1   41    0     110.881      1.977      0.003      0.001      0.093
 C1   C2 #2      H22   41    1    5    0     108.810     -0.094     -0.003      0.000      0.118
 H22  C2 #2      C1     5    1   41    0     108.810     -0.094      0.003      0.000      0.093
 C3   C2 #2      H21   41    1    5    0     108.811     -0.093     -0.003      0.000      0.118
 H21  C2 #2      C3     5    1   41    0     108.811     -0.093      0.003      0.000      0.093
 C3   C2 #2      H22   41    1    5    0     110.887      1.983     -0.003     -0.002      0.118
 H22  C2 #2      C3     5    1   41    0     110.887      1.983      0.003      0.001      0.093
 H21  C2 #2      H22    5    1    5    0     107.120     -1.716      0.003     -0.002      0.115
 H22  C2 #2      H21    5    1    5    0     107.120     -1.716      0.003     -0.002      0.115
 C2   C3 #3      O3     1   41   32    0     115.262      0.573     -0.003     -0.003      0.503
 O3   C3 #3      C2    32   41    1    0     115.262      0.573      0.013      0.018      0.943
 C2   C3 #3      O4     1   41   32    0     117.523      2.834     -0.003     -0.012      0.503
 O4   C3 #3      C2    32   41    1    0     117.523      2.834      0.007      0.045      0.943
 O3   C3 #3      O4    32   41   32    0     126.511     -4.089      0.013     -0.088      0.652
 O4   C3 #3      O3    32   41   32    0     126.511     -4.089      0.007     -0.045      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2005


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C2   C1   O1   O2 #5          1 41 32 32        -7.957       0.247      0.178
 C2   C1   O2   O1 #4          1 41 32 32         8.116       0.257      0.178
 O1   C1   O2   C2 #2         32 41 32  1        -8.960       0.313      0.178
 C2   C3   O3   O4 #7          1 41 32 32        -7.956       0.247      0.178
 C2   C3   O4   O3 #6          1 41 32 32         8.114       0.257      0.178
 O3   C3   O4   C2 #2         32 41 32  1        -8.960       0.313      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.6345


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C3 #3      O3       41   1  41  32     0     120.868     0.442   0.000   0.600   0.000
 C1   C2 #2      C3 #3      O4       41   1  41  32     0     -68.111     0.517   0.000   0.600   0.000
 C3   C2 #2      C1 #1      O1       41   1  41  32     0     120.866     0.442   0.000   0.600   0.000
 C3   C2 #2      C1 #1      O2       41   1  41  32     0     -68.115     0.517   0.000   0.600   0.000
 O1   C1 #1      C2 #2      H21      32  41   1   5     0       0.269    -0.106   0.000   0.000  -0.106
 O1   C1 #1      C2 #2      H22      32  41   1   5     0    -117.297    -0.105   0.000   0.000  -0.106
 O2   C1 #1      C2 #2      H21      32  41   1   5     0     171.288    -0.005   0.000   0.000  -0.106
 O2   C1 #1      C2 #2      H22      32  41   1   5     0      53.722    -0.003   0.000   0.000  -0.106
 O3   C3 #3      C2 #2      H21      32  41   1   5     0    -117.302    -0.105   0.000   0.000  -0.106
 O3   C3 #3      C2 #2      H22      32  41   1   5     0       0.268    -0.106   0.000   0.000  -0.106
 O4   C3 #3      C2 #2      H21      32  41   1   5     0      53.719    -0.003   0.000   0.000  -0.106
 O4   C3 #3      C2 #2      H22      32  41   1   5     0     171.289    -0.005   0.000   0.000  -0.106

   TOTAL TORSION STRAIN ENERGY =     1.4779


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    33.093     3.044     7.685    -4.641    28.571     1.478

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      C3 #3       3.408   -0.004    0.285   -0.289  -58.726  3.823  0.068 
 O2 #5      C3 #3       2.986    0.600    1.278   -0.679  -66.900  3.823  0.068 
 O3 #6      C1 #1       3.408   -0.004    0.285   -0.289  -58.727  3.823  0.068 
 O3 #6      O2 #5       3.601   -0.076    0.082   -0.158   73.676  3.620  0.076 
 O4 #7      C1 #1       2.986    0.600    1.278   -0.679  -66.901  3.823  0.068 
 O4 #7      O1 #4       3.601   -0.076    0.082   -0.158   73.676  3.620  0.076 
 O4 #7      O2 #5       3.617   -0.076    0.077   -0.153   73.345  3.620  0.076 
 H21 #8     O1 #4       2.445    0.808    1.355   -0.547    0.000  3.368  0.034 
 H21 #8     O2 #5       3.279   -0.034    0.048   -0.082    0.000  3.368  0.034 
 H21 #8     O3 #6       3.046   -0.012    0.121   -0.133    0.000  3.368  0.034 
 H21 #8     O4 #7       2.635    0.295    0.633   -0.339    0.000  3.368  0.034 
 H22 #9     O1 #4       3.046   -0.012    0.121   -0.133    0.000  3.368  0.034 
 H22 #9     O2 #5       2.635    0.295    0.633   -0.339    0.000  3.368  0.034 
 H22 #9     O3 #6       2.444    0.808    1.355   -0.547    0.000  3.368  0.034 
 H22 #9     O4 #7       3.279   -0.034    0.048   -0.082    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


 ********************************************************************************

 New Subject Molecule:
  7BETA-(2-(2-AMINOTHIAZOL-4-YL)-(Z)-2-METHOXYIMINOACETAMIDO) 981051406          

 
 
 New Structure Name/Conformational Index: CEFMEN

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC

 RING  2 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           9
 SUBRING  1 has  6 PI electrons

 RING  3 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          14
 SUBRING  1 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 
 ELECTROSTATIC interactions currently use a CONSTANT dielectric model
 The current INTRA- and INTERmolecular dielectric constants are:  1.000  1.000
 OPTIMOL>  # list
 ENTER A LIST SUBCOMMAND OR "HELP"
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       STHI   S3 #3       S      O1 #4       O=CN
 O2 #5       O=CO   O3 #6       OC=O   O4 #7       O=CN   O5 #8       OR  
 N1 #9       NC=O   N2 #10      NC=O   N3 #11      N=C    N4 #12      N5B 
 N5 #13      NC=N   N6 #14      NPYL   N7 #15      N5A    N8 #16      N5B 
 N9 #17      N5B    C1 #18      CR     C2 #19      C=C    C3 #20      C=C 
 C4 #21      CR4R   C5 #22      CR4R   C6 #23      C=ON   C7 #24      COO 
 C8 #25      C=ON   C9 #26      C=N    C10 #27     CR     C11 #28     C5B 
 C12 #29     C5A    C13 #30     C5A    C14 #31     CR     C15 #32     C5A 
 C16 #33     CR     H11 #34     HC     H12 #35     HC     H31 #36     HOCO
 H41 #37     HC     H51 #38     HC     H21 #39     HNCO   H103 #40    HC  
 H121 #41    HC     H510 #42    HNCN   H520 #43    HNCN   H141 #44    HC  
 H142 #45    HC     H1 #46      HC     H2 #47      HC     H4 #48      HC  
 H5 #49      HC     H6 #50      HC  
 OPTIMOL-LIST>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        44    S3 #3        15    O1 #4         7
 O2 #5         7    O3 #6         6    O4 #7         7    O5 #8         6
 N1 #9        10    N2 #10       10    N3 #11        9    N4 #12       66
 N5 #13       40    N6 #14       39    N7 #15       65    N8 #16       66
 N9 #17       66    C1 #18        1    C2 #19        2    C3 #20        2
 C4 #21       20    C5 #22       20    C6 #23        3    C7 #24        3
 C8 #25        3    C9 #26        3    C10 #27       1    C11 #28      64
 C12 #29      63    C13 #30      63    C14 #31       1    C15 #32      63
 C16 #33       1    H11 #34       5    H12 #35       5    H31 #36      24
 H41 #37       5    H51 #38       5    H21 #39      28    H103 #40      5
 H121 #41      5    H510 #42     28    H520 #43     28    H141 #44      5
 H142 #45      5    H1 #46        5    H2 #47        5    H4 #48        5
 H5 #49        5    H6 #50        5
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    S3 #3      0.000    O1 #4      0.000
 O2 #5      0.000    O3 #6      0.000    O4 #7      0.000    O5 #8      0.000
 N1 #9      0.000    N2 #10     0.000    N3 #11     0.000    N4 #12     0.000
 N5 #13     0.000    N6 #14     0.000    N7 #15     0.000    N8 #16     0.000
 N9 #17     0.000    C1 #18     0.000    C2 #19     0.000    C3 #20     0.000
 C4 #21     0.000    C5 #22     0.000    C6 #23     0.000    C7 #24     0.000
 C8 #25     0.000    C9 #26     0.000    C10 #27    0.000    C11 #28    0.000
 C12 #29    0.000    C13 #30    0.000    C14 #31    0.000    C15 #32    0.000
 C16 #33    0.000    H11 #34    0.000    H12 #35    0.000    H31 #36    0.000
 H41 #37    0.000    H51 #38    0.000    H21 #39    0.000    H103 #40   0.000
 H121 #41   0.000    H510 #42   0.000    H520 #43   0.000    H141 #44   0.000
 H142 #45   0.000    H1 #46     0.000    H2 #47     0.000    H4 #48     0.000
 H5 #49     0.000    H6 #50     0.000
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.447    S2 #2     -0.080    S3 #3     -0.286    O1 #4     -0.570
 O2 #5     -0.570    O3 #6     -0.650    O4 #7     -0.570    O5 #8     -0.217
 N1 #9     -0.394    N2 #10    -0.655    N3 #11    -0.513    N4 #12    -0.565
 N5 #13    -0.884    N6 #14     0.314    N7 #15    -0.418    N8 #16     0.000
 N9 #17    -0.338    C1 #18     0.368    C2 #19    -0.276    C3 #20     0.123
 C4 #21     0.442    C5 #22     0.278    C6 #23     0.577    C7 #24     0.706
 C8 #25     0.630    C9 #26     0.536    C10 #27    0.280    C11 #28    0.141
 C12 #29   -0.110    C13 #30    0.462    C14 #31    0.368    C15 #32    0.242
 C16 #33    0.256    H11 #34    0.000    H12 #35    0.000    H31 #36    0.500
 H41 #37    0.000    H51 #38    0.000    H21 #39    0.370    H103 #40   0.000
 H121 #41   0.150    H510 #42   0.400    H520 #43   0.400    H141 #44   0.000
 H142 #45   0.000    H1 #46     0.000    H2 #47     0.000    H4 #48     0.000
 H5 #49     0.000    H6 #50     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     33.08430
 
 Bond Stretching          4.08445
 Angle Bending           27.27323
 Out-of-Plane Bending    -1.40284
 Stretch-Bend             0.25966
 Bond Torsion
     Rotatable Bonds      9.25490
     Ring Bonds           6.67907
     Total Torsion       15.93397
 Nonbonded
     vdW Repulsion       85.59226
     vdW Attraction     -56.32363
     Net vdW             29.26863
 Electrostatic          -42.33281
 
     RMS gradient =  4.34E-02 Kcal/A
 OPTIMOL>  # analyze
 ENTER AN ANALYZE SUBCOMMAND OR "HELP"
 OPTIMOL-ANALYZE>  # bonds

        B O N D   S T R E T C H I N G      

 ------ATOMNAMES------   ATOM TYPES   FF     BOND     IDEAL             STRAIN     FORCE
   I          J            I    J   CLASS   LENGTH   LENGTH    DIFF.    ENERGY   CONSTANT
 ----------------------------------------------------------------------------------------
 S1 #1      C1 #18        15    1     0      1.815    1.805    0.010     0.021     2.893
 S1 #1      C4 #21        15   20     0      1.817    1.822   -0.005     0.005     2.757
 S2 #2      C12 #29       44   63     0      1.714    1.717   -0.003     0.003     3.589
 S2 #2      C13 #30       44   63     0      1.713    1.717   -0.004     0.005     3.589
 S3 #3      C14 #31       15    1     0      1.823    1.805    0.018     0.067     2.893
 S3 #3      C15 #32       15   63     0      1.725    1.733   -0.008     0.019     3.724
 O1 #4      C6 #23         7    3     0      1.209    1.222   -0.013     0.170    12.950
 O2 #5      C7 #24         7    3     0      1.217    1.222   -0.005     0.021    12.950
 O3 #6      C7 #24         6    3     0      1.347    1.355   -0.008     0.029     5.801
 O3 #6      H31 #36        6   24     0      0.981    0.981    0.000     0.000     7.403
 O4 #7      C8 #25         7    3     0      1.223    1.222    0.001     0.001    12.950
 O5 #8      N3 #11         6    9     0      1.400    1.395    0.005     0.009     4.491
 O5 #8      C10 #27        6    1     0      1.424    1.418    0.006     0.011     5.047
 N1 #9      C3 #20        10    2     0      1.367    1.362    0.005     0.011     6.329
 N1 #9      C4 #21        10   20     0      1.451    1.456   -0.005     0.009     4.240
 N1 #9      C6 #23        10    3     0      1.356    1.369   -0.013     0.072     5.829
 N2 #10     C5 #22        10   20     0      1.484    1.456    0.028     0.219     4.240
 N2 #10     C8 #25        10    3     0      1.379    1.369    0.010     0.039     5.829
 N2 #10     H21 #39       10   28     0      1.019    1.015    0.004     0.006     6.663
 N3 #11     C9 #26         9    3     0      1.305    1.290    0.015     0.166    10.077
 N4 #12     C11 #28       66   64     0      1.399    1.369    0.030     0.264     4.456
 N4 #12     C13 #30       66   63     0      1.307    1.313   -0.006     0.019     8.326
 N5 #13     C13 #30       40   63     0      1.343    1.348   -0.005     0.014     6.733
 N5 #13     H510 #42      40   28     0      1.014    1.018   -0.004     0.006     6.576
 N5 #13     H520 #43      40   28     0      1.012    1.018   -0.006     0.016     6.576
 N6 #14     N7 #15        39   65     0      1.344    1.339    0.005     0.011     5.513
 N6 #14     C15 #32       39   63     0      1.364    1.364    0.000     0.000     6.301
 N6 #14     C16 #33       39    1     0      1.435    1.445   -0.010     0.041     6.114
 N7 #15     N8 #16        65   66     0      1.327    1.323    0.004     0.008     7.243
 N8 #16     N9 #17        66   66     0      1.375    1.368    0.007     0.014     3.874
 N9 #17     C15 #32       66   63     0      1.312    1.313   -0.001     0.001     8.326
 C1 #18     C2 #19         1    2     0      1.517    1.482    0.035     0.367     4.539
 C1 #18     H11 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #18     H12 #35        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #19     C3 #20         2    2     0      1.357    1.333    0.024     0.361     9.505
 C2 #19     C14 #31        2    1     0      1.518    1.482    0.036     0.398     4.539
 C3 #20     C7 #24         2    3     1      1.492    1.468    0.024     0.178     4.565
 C4 #21     C5 #22        20   20     0      1.561    1.526    0.035     0.302     3.663
 C4 #21     H41 #37       20    5     0      1.096    1.093    0.003     0.003     4.852
 C5 #22     C6 #23        20    3     0      1.555    1.530    0.025     0.143     3.298
 C5 #22     H51 #38       20    5     0      1.098    1.093    0.005     0.010     4.852
 C8 #25     C9 #26         3    3     1      1.532    1.489    0.043     0.547     4.418
 C9 #26     C11 #28        3   64     1      1.467    1.431    0.036     0.462     5.288
 C10 #27    H103 #40       1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #27    H1 #46         1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #27    H2 #47         1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #28    C12 #29       64   63     0      1.385    1.377    0.008     0.030     7.118
 C12 #29    H121 #41      63    5     0      1.081    1.080    0.001     0.000     5.531
 C14 #31    H141 #44       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C14 #31    H142 #45       1    5     0      1.096    1.093    0.003     0.003     4.766
 C16 #33    H4 #48         1    5     0      1.093    1.093    0.000     0.000     4.766
 C16 #33    H5 #49         1    5     0      1.093    1.093    0.000     0.000     4.766
 C16 #33    H6 #50         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.0845


 OPTIMOL-ANALYZE>  # angles

      A N G L E   B E N D I N G         

 -------ATOMS-------   -ATOM TYPES-   FF     VALENCE      IDEAL                 STRAIN     FORCE
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      DIFF.      ENERGY   CONSTANT
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4     1   15   20    0      93.179     94.913     -1.734      0.091      1.366
 C12  S2 #2      C13   63   44   63    0      89.708     88.495      1.213      0.063      1.962
 C14  S3 #3      C15    1   15   63    0     101.684     98.330      3.354      0.314      1.304
 C7   O3 #6      H31    3    6   24    0     102.402    111.948     -9.546      1.242      0.583
 N3   O5 #8      C10    9    6    1    0     108.385    106.496      1.889      0.126      1.628
 C3   N1 #9      C4     2   10   20    0     125.470    111.544     13.926      4.345      1.132
 C3   N1 #9      C6     2   10    3    0     130.389    120.703      9.686      1.918      1.000
 C4   N1 #9      C6    20   10    3    4      96.713     93.349      3.364      0.332      1.371
 C5   N2 #10     C8    20   10    3    0     121.395    122.540     -1.145      0.027      0.936
 C5   N2 #10     H21   20   10   28    0     120.805    123.394     -2.589      0.083      0.555
 C8   N2 #10     H21    3   10   28    0     115.994    120.277     -4.283      0.238      0.575
 O5   N3 #11     C9     6    9    3    0     112.906    106.872      6.034      1.207      1.579
 C11  N4 #12     C13   64   66   63    0     110.980    103.779      7.201      1.302      1.206
 C13  N5 #13     H510  63   40   28    0     114.613    116.188     -1.575      0.037      0.670
 C13  N5 #13     H520  63   40   28    0     117.329    116.188      1.141      0.019      0.670
 H510 N5 #13     H520  28   40   28    0     113.801    109.160      4.641      0.256      0.560
 N7   N6 #14     C15   65   39   63    0     109.406    112.087     -2.681      0.206      1.284
 N7   N6 #14     C16   65   39    1    0     120.683    118.049      2.634      0.166      1.111
 C15  N6 #14     C16   63   39    1    0     129.911    123.380      6.531      0.762      0.854
 N6   N7 #15     N8    39   65   66    0     105.128    106.360     -1.232      0.053      1.589
 N7   N8 #16     N9    65   66   66    0     111.077    111.306     -0.229      0.002      1.932
 N8   N9 #17     C15   66   66   63    0     105.845    106.735     -0.890      0.025      1.406
 S1   C1 #18     C2    15    1    2    0     112.870    109.560      3.310      0.253      1.078
 S1   C1 #18     H11   15    1    5    0     105.892    109.609     -3.717      0.179      0.576
 S1   C1 #18     H12   15    1    5    0     109.242    109.609     -0.367      0.002      0.576
 C2   C1 #18     H11    2    1    5    0     110.182    110.292     -0.110      0.000      0.632
 C2   C1 #18     H12    2    1    5    0     110.464    110.292      0.172      0.000      0.632
 H11  C1 #18     H12    5    1    5    0     107.987    108.836     -0.849      0.008      0.516
 C1   C2 #19     C3     1    2    2    0     122.223    122.141      0.082      0.000      0.672
 C1   C2 #19     C14    1    2    1    0     114.380    118.043     -3.663      0.227      0.752
 C3   C2 #19     C14    2    2    1    0     123.317    122.141      1.176      0.020      0.672
 N1   C3 #20     C2    10    2    2    0     121.783    120.828      0.955      0.020      1.003
 N1   C3 #20     C7    10    2    3    1     115.481    115.698     -0.217      0.001      1.039
 C2   C3 #20     C7     2    2    3    1     122.736    111.297     11.439      1.438      0.545
 S1   C4 #21     N1    15   20   10    0     108.602    109.525     -0.923      0.022      1.170
 S1   C4 #21     C5    15   20   20    0     117.927    109.793      8.134      1.447      1.058
 S1   C4 #21     H41   15   20    5    0     114.190    114.339     -0.149      0.000      0.562
 N1   C4 #21     C5    10   20   20    4      86.975     87.497     -0.522      0.009      1.468
 N1   C4 #21     H41   10   20    5    0     112.758    112.010      0.748      0.008      0.663
 C5   C4 #21     H41   20   20    5    0     113.185    113.940     -0.755      0.007      0.564
 N2   C5 #22     C4    10   20   20    0     118.930    113.170      5.760      0.720      1.032
 N2   C5 #22     C6    10   20    3    0     116.019    113.988      2.031      0.091      1.016
 N2   C5 #22     H51   10   20    5    0     110.318    112.010     -1.692      0.042      0.663
 C4   C5 #22     C6    20   20    3    4      84.658     88.961     -4.303      0.637      1.524
 C4   C5 #22     H51   20   20    5    0     113.453    113.940     -0.487      0.003      0.564
 C6   C5 #22     H51    3   20    5    0     111.284    112.989     -1.705      0.040      0.624
 O1   C6 #23     N1     7    3   10    0     133.188    127.152      6.036      0.694      0.907
 O1   C6 #23     C5     7    3   20    0     135.925    129.492      6.433      0.618      0.713
 N1   C6 #23     C5    10    3   20    4      90.611     92.724     -2.113      0.133      1.338
 O2   C7 #24     O3     7    3    6    0     121.517    124.425     -2.908      0.218      1.155
 O2   C7 #24     C3     7    3    2    1     126.239    122.623      3.616      0.261      0.936
 O3   C7 #24     C3     6    3    2    1     112.137    106.510      5.627      0.622      0.932
 O4   C8 #25     N2     7    3   10    0     123.975    127.152     -3.177      0.205      0.907
 O4   C8 #25     C9     7    3    3    1     120.981    117.024      3.957      0.307      0.919
 N2   C8 #25     C9    10    3    3    1     114.983    110.421      4.562      0.499      1.129
 N3   C9 #26     C8     9    3    3    1     122.655    115.704      6.951      1.058      1.050
 N3   C9 #26     C11    9    3   64    1     117.231    117.060      0.171      0.001      1.053
 C8   C9 #26     C11    3    3   64    2     120.092    118.840      1.252      0.030      0.880
 O5   C10 #27    H103   6    1    5    0     110.235    108.577      1.658      0.046      0.781
 O5   C10 #27    H1     6    1    5    0     108.387    108.577     -0.190      0.001      0.781
 O5   C10 #27    H2     6    1    5    0     110.228    108.577      1.651      0.046      0.781
 H103 C10 #27    H1     5    1    5    0     108.849    108.836      0.013      0.000      0.516
 H103 C10 #27    H2     5    1    5    0     110.252    108.836      1.416      0.022      0.516
 H1   C10 #27    H2     5    1    5    0     108.843    108.836      0.007      0.000      0.516
 N4   C11 #28    C9    66   64    3    1     121.232    121.821     -0.589      0.007      0.949
 N4   C11 #28    C12   66   64   63    0     113.379    111.621      1.758      0.069      1.038
 C9   C11 #28    C12    3   64   63    1     125.385    124.890      0.495      0.004      0.828
 S2   C12 #29    C11   44   63   64    0     110.552    108.480      2.072      0.079      0.853
 S2   C12 #29    H121  44   63    5    0     120.254    126.141     -5.887      0.311      0.393
 C11  C12 #29    H121  64   63    5    0     129.192    131.721     -2.529      0.082      0.577
 S2   C13 #30    N4    44   63   66    0     115.368    114.516      0.852      0.014      0.854
 S2   C13 #30    N5    44   63   40    0     121.583    125.881     -4.298      0.393      0.943
 N4   C13 #30    N5    66   63   40    0     123.040    130.926     -7.886      1.352      0.940
 S3   C14 #31    C2    15    1    2    0     112.715    109.560      3.155      0.230      1.078
 S3   C14 #31    H141  15    1    5    0     106.906    109.609     -2.703      0.094      0.576
 S3   C14 #31    H142  15    1    5    0     107.580    109.609     -2.029      0.053      0.576
 C2   C14 #31    H141   2    1    5    0     114.000    110.292      3.708      0.186      0.632
 C2   C14 #31    H142   2    1    5    0     108.658    110.292     -1.634      0.037      0.632
 H141 C14 #31    H142   5    1    5    0     106.632    108.836     -2.204      0.056      0.516
 S3   C15 #32    N6    15   63   39    0     123.904    117.958      5.946      0.790      1.064
 S3   C15 #32    N9    15   63   66    0     127.551    124.490      3.061      0.193      0.962
 N6   C15 #32    N9    39   63   66    0     108.543    110.865     -2.322      0.122      1.012
 N6   C16 #33    H4    39    1    5    0     108.716    106.299      2.417      0.102      0.811
 N6   C16 #33    H5    39    1    5    0     108.759    106.299      2.460      0.106      0.811
 N6   C16 #33    H6    39    1    5    0     109.622    106.299      3.323      0.192      0.811
 H4   C16 #33    H5     5    1    5    0     110.712    108.836      1.876      0.039      0.516
 H4   C16 #33    H6     5    1    5    0     109.526    108.836      0.690      0.005      0.516
 H5   C16 #33    H6     5    1    5    0     109.485    108.836      0.649      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =    27.2732


 OPTIMOL-ANALYZE>  # strbnd

      S T R E T C H   B E N D I N G         

 -------ATOMS-------  -ATOM TYPES-    FF     VALENCE      DELTA      DELTA     STRAIN      F CON 
  I       J       K     I    J    K  CLASS    ANGLE       ANGLE      R(I,J)    ENERGY       I-J
 -------------------------------------------------------------------------------------------------
 C1   S1 #1      C4     1   15   20    0      93.179     -1.734      0.010     -0.013      0.300
 C4   S1 #1      C1    20   15    1    0      93.179     -1.734     -0.005      0.007      0.300
 C12  S2 #2      C13   63   44   63    0      89.708      1.213     -0.003     -0.006      0.591
 C13  S2 #2      C12   63   44   63    0      89.708      1.213     -0.004     -0.008      0.591
 C14  S3 #3      C15    1   15   63    0     101.684      3.354      0.018      0.046      0.300
 C15  S3 #3      C14   63   15    1    0     101.684      3.354     -0.008     -0.021      0.300
 C7   O3 #6      H31    3    6   24    0     102.402     -9.546     -0.008      0.042      0.215
 H31  O3 #6      C7    24    6    3    0     102.402     -9.546      0.000      0.000      0.064
 N3   O5 #8      C10    9    6    1    0     108.385      1.889      0.005      0.008      0.300
 C10  O5 #8      N3     1    6    9    0     108.385      1.889      0.006      0.008      0.300
 C3   N1 #9      C4     2   10   20    0     125.470     13.926      0.005      0.051      0.300
 C4   N1 #9      C3    20   10    2    0     125.470     13.926     -0.005     -0.055      0.300
 C3   N1 #9      C6     2   10    3    0     130.389      9.686      0.005      0.036      0.300
 C6   N1 #9      C3     3   10    2    0     130.389      9.686     -0.013     -0.095      0.300
 C4   N1 #9      C6    20   10    3    4      96.713      3.364     -0.005     -0.013      0.300
 C6   N1 #9      C4     3   10   20    4      96.713      3.364     -0.013     -0.033      0.300
 C5   N2 #10     C8    20   10    3    0     121.395     -1.145      0.028     -0.024      0.300
 C8   N2 #10     C5     3   10   20    0     121.395     -1.145      0.010     -0.008      0.300
 C5   N2 #10     H21   20   10   28    0     120.805     -2.589      0.028     -0.054      0.300
 H21  N2 #10     C5    28   10   20    0     120.805     -2.589      0.004     -0.002      0.100
 C8   N2 #10     H21    3   10   28    0     115.994     -4.283      0.010     -0.014      0.137
 H21  N2 #10     C8    28   10    3    0     115.994     -4.283      0.004     -0.003      0.066
 O5   N3 #11     C9     6    9    3    0     112.906      6.034      0.005      0.024      0.300
 C9   N3 #11     O5     3    9    6    0     112.906      6.034      0.015      0.070      0.300
 C11  N4 #12     C13   64   66   63    0     110.980      7.201      0.030     -0.092     -0.173
 C13  N4 #12     C11   63   66   64    0     110.980      7.201     -0.006     -0.022      0.213
 C13  N5 #13     H510  63   40   28    0     114.613     -1.575     -0.005      0.006      0.300
 H510 N5 #13     C13   28   40   63    0     114.613     -1.575     -0.004      0.001      0.100
 C13  N5 #13     H520  63   40   28    0     117.329      1.141     -0.005     -0.005      0.300
 H520 N5 #13     C13   28   40   63    0     117.329      1.141     -0.006     -0.002      0.100
 H510 N5 #13     H520  28   40   28    0     113.801      4.641     -0.004     -0.004      0.094
 H520 N5 #13     H510  28   40   28    0     113.801      4.641     -0.006     -0.006      0.094
 N7   N6 #14     C15   65   39   63    0     109.406     -2.681      0.005     -0.018      0.506
 C15  N6 #14     N7    63   39   65    0     109.406     -2.681      0.000      0.000      0.741
 N7   N6 #14     C16   65   39    1    0     120.683      2.634      0.005      0.011      0.300
 C16  N6 #14     N7     1   39   65    0     120.683      2.634     -0.010     -0.019      0.300
 C15  N6 #14     C16   63   39    1    0     129.911      6.531      0.000      0.001      0.500
 C16  N6 #14     C15    1   39   63    0     129.911      6.531     -0.010     -0.049      0.313
 N6   N7 #15     N8    39   65   66    0     105.128     -1.232      0.005     -0.007      0.397
 N8   N7 #15     N6    66   65   39    0     105.128     -1.232      0.004     -0.003      0.258
 N7   N8 #16     N9    65   66   66    0     111.077     -0.229      0.004      0.000      0.199
 N9   N8 #16     N7    66   66   65    0     111.077     -0.229      0.007      0.000      0.101
 N8   N9 #17     C15   66   66   63    0     105.845     -0.890      0.007     -0.001      0.077
 C15  N9 #17     N8    63   66   66    0     105.845     -0.890     -0.001      0.001      0.234
 S1   C1 #18     C2    15    1    2    0     112.870      3.310      0.010      0.042      0.500
 C2   C1 #18     S1     2    1   15    0     112.870      3.310      0.035      0.086      0.300
 S1   C1 #18     H11   15    1    5    0     105.892     -3.717      0.010     -0.024      0.255
 H11  C1 #18     S1     5    1   15    0     105.892     -3.717      0.002      0.000      0.018
 S1   C1 #18     H12   15    1    5    0     109.242     -0.367      0.010     -0.002      0.255
 H12  C1 #18     S1     5    1   15    0     109.242     -0.367      0.002      0.000      0.018
 C2   C1 #18     H11    2    1    5    0     110.182     -0.110      0.035     -0.002      0.234
 H11  C1 #18     C2     5    1    2    0     110.182     -0.110      0.002      0.000      0.088
 C2   C1 #18     H12    2    1    5    0     110.464      0.172      0.035      0.003      0.234
 H12  C1 #18     C2     5    1    2    0     110.464      0.172      0.002      0.000      0.088
 H11  C1 #18     H12    5    1    5    0     107.987     -0.849      0.002     -0.001      0.115
 H12  C1 #18     H11    5    1    5    0     107.987     -0.849      0.002     -0.001      0.115
 C1   C2 #19     C3     1    2    2    0     122.223      0.082      0.035      0.001      0.203
 C3   C2 #19     C1     2    2    1    0     122.223      0.082      0.024      0.001      0.207
 C1   C2 #19     C14    1    2    1    0     114.380     -3.663      0.035     -0.080      0.250
 C14  C2 #19     C1     1    2    1    0     114.380     -3.663      0.036     -0.083      0.250
 C3   C2 #19     C14    2    2    1    0     123.317      1.176      0.024      0.014      0.207
 C14  C2 #19     C3     1    2    2    0     123.317      1.176      0.036      0.022      0.203
 N1   C3 #20     C2    10    2    2    0     121.783      0.955      0.005      0.004      0.300
 C2   C3 #20     N1     2    2   10    0     121.783      0.955      0.024      0.017      0.300
 N1   C3 #20     C7    10    2    3    1     115.481     -0.217      0.005     -0.001      0.300
 C7   C3 #20     N1     3    2   10    1     115.481     -0.217      0.024     -0.004      0.300
 C2   C3 #20     C7     2    2    3    2     122.736     11.439      0.024      0.105      0.155
 C7   C3 #20     C2     3    2    2    2     122.736     11.439      0.024      0.077      0.112
 S1   C4 #21     N1    15   20   10    0     108.602     -0.923     -0.005      0.006      0.500
 N1   C4 #21     S1    10   20   15    0     108.602     -0.923     -0.005      0.004      0.300
 S1   C4 #21     C5    15   20   20    0     117.927      8.134     -0.005     -0.051      0.500
 C5   C4 #21     S1    20   20   15    0     117.927      8.134      0.035      0.215      0.300
 S1   C4 #21     H41   15   20    5    0     114.190     -0.149     -0.005      0.001      0.350
 H41  C4 #21     S1     5   20   15    0     114.190     -0.149      0.003      0.000      0.050
 N1   C4 #21     C5    10   20   20    4      86.975     -0.522     -0.005      0.002      0.300
 C5   C4 #21     N1    20   20   10    4      86.975     -0.522      0.035     -0.014      0.300
 N1   C4 #21     H41   10   20    5    0     112.758      0.748     -0.005     -0.003      0.300
 H41  C4 #21     N1     5   20   10    0     112.758      0.748      0.003      0.001      0.100
 C5   C4 #21     H41   20   20    5    0     113.185     -0.755      0.035     -0.005      0.079
 H41  C4 #21     C5     5   20   20    0     113.185     -0.755      0.003     -0.001      0.101
 N2   C5 #22     C4    10   20   20    0     118.930      5.760      0.028      0.120      0.300
 C4   C5 #22     N2    20   20   10    0     118.930      5.760      0.035      0.152      0.300
 N2   C5 #22     C6    10   20    3    0     116.019      2.031      0.028      0.042      0.300
 C6   C5 #22     N2     3   20   10    0     116.019      2.031      0.025      0.039      0.300
 N2   C5 #22     H51   10   20    5    0     110.318     -1.692      0.028     -0.035      0.300
 H51  C5 #22     N2     5   20   10    0     110.318     -1.692      0.005     -0.002      0.100
 C4   C5 #22     C6    20   20    3    4      84.658     -4.303      0.035     -0.165      0.437
 C6   C5 #22     C4     3   20   20    4      84.658     -4.303      0.025     -0.165      0.607
 C4   C5 #22     H51   20   20    5    0     113.453     -0.487      0.035     -0.003      0.079
 H51  C5 #22     C4     5   20   20    0     113.453     -0.487      0.005     -0.001      0.101
 C6   C5 #22     H51    3   20    5    0     111.284     -1.705      0.025      0.005     -0.049
 H51  C5 #22     C6     5   20    3    0     111.284     -1.705      0.005     -0.004      0.171
 O1   C6 #23     N1     7    3   10    0     133.188      6.036     -0.013     -0.156      0.771
 N1   C6 #23     O1    10    3    7    0     133.188      6.036     -0.013     -0.069      0.353
 O1   C6 #23     C5     7    3   20    0     135.925      6.433     -0.013     -0.186      0.865
 C5   C6 #23     O1    20    3    7    0     135.925      6.433      0.025     -0.074     -0.181
 N1   C6 #23     C5    10    3   20    4      90.611     -2.113     -0.013      0.021      0.300
 C5   C6 #23     N1    20    3   10    4      90.611     -2.113      0.025     -0.040      0.300
 O2   C7 #24     O3     7    3    6    0     121.517     -2.908     -0.005      0.020      0.578
 O3   C7 #24     O2     6    3    7    0     121.517     -2.908     -0.008      0.030      0.494
 O2   C7 #24     C3     7    3    2    1     126.239      3.616     -0.005     -0.034      0.794
 C3   C7 #24     O2     2    3    7    1     126.239      3.616      0.024      0.046      0.214
 O3   C7 #24     C3     6    3    2    1     112.137      5.627     -0.008     -0.055      0.473
 C3   C7 #24     O3     2    3    6    1     112.137      5.627      0.024      0.145      0.429
 O4   C8 #25     N2     7    3   10    0     123.975     -3.177      0.001     -0.007      0.771
 N2   C8 #25     O4    10    3    7    0     123.975     -3.177      0.010     -0.027      0.353
 O4   C8 #25     C9     7    3    3    1     120.981      3.957      0.001      0.010      0.866
 C9   C8 #25     O4     3    3    7    1     120.981      3.957      0.043     -0.040     -0.093
 N2   C8 #25     C9    10    3    3    1     114.983      4.562      0.010      0.033      0.300
 C9   C8 #25     N2     3    3   10    1     114.983      4.562      0.043      0.149      0.300
 N3   C9 #26     C8     9    3    3    1     122.655      6.951      0.015      0.080      0.300
 C8   C9 #26     N3     3    3    9    1     122.655      6.951      0.043      0.227      0.300
 N3   C9 #26     C11    9    3   64    2     117.231      0.171      0.015      0.002      0.300
 C11  C9 #26     N3    64    3    9    2     117.231      0.171      0.036      0.005      0.300
 C8   C9 #26     C11    3    3   64    3     120.092      1.252      0.043      0.041      0.300
 C11  C9 #26     C8    64    3    3    3     120.092      1.252      0.036      0.034      0.300
 O5   C10 #27    H103   6    1    5    0     110.235      1.658      0.006      0.010      0.436
 H103 C10 #27    O5     5    1    6    0     110.235      1.658      0.001      0.000      0.013
 O5   C10 #27    H1     6    1    5    0     108.387     -0.190      0.006     -0.001      0.436
 H1   C10 #27    O5     5    1    6    0     108.387     -0.190      0.000      0.000      0.013
 O5   C10 #27    H2     6    1    5    0     110.228      1.651      0.006      0.010      0.436
 H2   C10 #27    O5     5    1    6    0     110.228      1.651      0.001      0.000      0.013
 H103 C10 #27    H1     5    1    5    0     108.849      0.013      0.001      0.000      0.115
 H1   C10 #27    H103   5    1    5    0     108.849      0.013      0.000      0.000      0.115
 H103 C10 #27    H2     5    1    5    0     110.252      1.416      0.001      0.001      0.115
 H2   C10 #27    H103   5    1    5    0     110.252      1.416      0.001      0.001      0.115
 H1   C10 #27    H2     5    1    5    0     108.843      0.007      0.000      0.000      0.115
 H2   C10 #27    H1     5    1    5    0     108.843      0.007      0.001      0.000      0.115
 N4   C11 #28    C9    66   64    3    1     121.232     -0.589      0.030     -0.013      0.300
 C9   C11 #28    N4     3   64   66    1     121.232     -0.589      0.036     -0.016      0.300
 N4   C11 #28    C12   66   64   63    0     113.379      1.758      0.030      0.010      0.078
 C12  C11 #28    N4    63   64   66    0     113.379      1.758      0.008      0.006      0.171
 C9   C11 #28    C12    3   64   63    1     125.385      0.495      0.036      0.013      0.300
 C12  C11 #28    C9    63   64    3    1     125.385      0.495      0.008      0.003      0.300
 S2   C12 #29    C11   44   63   64    0     110.552      2.072     -0.003     -0.010      0.581
 C11  C12 #29    S2    64   63   44    0     110.552      2.072      0.008      0.017      0.426
 S2   C12 #29    H121  44   63    5    0     120.254     -5.887     -0.003      0.022      0.446
 H121 C12 #29    S2     5   63   44    0     120.254     -5.887      0.001      0.000     -0.015
 C11  C12 #29    H121  64   63    5    0     129.192     -2.529      0.008     -0.018      0.370
 H121 C12 #29    C11    5   63   64    0     129.192     -2.529      0.001      0.000      0.055
 S2   C13 #30    N4    44   63   66    0     115.368      0.852     -0.004     -0.005      0.542
 N4   C13 #30    S2    66   63   44    0     115.368      0.852     -0.006     -0.004      0.365
 S2   C13 #30    N5    44   63   40    0     121.583     -4.298     -0.004      0.023      0.500
 N5   C13 #30    S2    40   63   44    0     121.583     -4.298     -0.005      0.017      0.300
 N4   C13 #30    N5    66   63   40    0     123.040     -7.886     -0.006      0.034      0.300
 N5   C13 #30    N4    40   63   66    0     123.040     -7.886     -0.005      0.032      0.300
 S3   C14 #31    C2    15    1    2    0     112.715      3.155      0.018      0.073      0.500
 C2   C14 #31    S3     2    1   15    0     112.715      3.155      0.036      0.086      0.300
 S3   C14 #31    H141  15    1    5    0     106.906     -2.703      0.018     -0.032      0.255
 H141 C14 #31    S3     5    1   15    0     106.906     -2.703     -0.001      0.000      0.018
 S3   C14 #31    H142  15    1    5    0     107.580     -2.029      0.018     -0.024      0.255
 H142 C14 #31    S3     5    1   15    0     107.580     -2.029      0.003      0.000      0.018
 C2   C14 #31    H141   2    1    5    0     114.000      3.708      0.036      0.079      0.234
 H141 C14 #31    C2     5    1    2    0     114.000      3.708     -0.001     -0.001      0.088
 C2   C14 #31    H142   2    1    5    0     108.658     -1.634      0.036     -0.035      0.234
 H142 C14 #31    C2     5    1    2    0     108.658     -1.634      0.003     -0.001      0.088
 H141 C14 #31    H142   5    1    5    0     106.632     -2.204     -0.001      0.001      0.115
 H142 C14 #31    H141   5    1    5    0     106.632     -2.204      0.003     -0.002      0.115
 S3   C15 #32    N6    15   63   39    0     123.904      5.946     -0.008     -0.062      0.500
 N6   C15 #32    S3    39   63   15    0     123.904      5.946      0.000      0.000      0.300
 S3   C15 #32    N9    15   63   66    0     127.551      3.061     -0.008     -0.032      0.500
 N9   C15 #32    S3    66   63   15    0     127.551      3.061     -0.001     -0.003      0.300
 N6   C15 #32    N9    39   63   66    0     108.543     -2.322      0.000      0.000      0.436
 N9   C15 #32    N6    66   63   39    0     108.543     -2.322     -0.001      0.004      0.525
 N6   C16 #33    H4    39    1    5    0     108.716      2.417     -0.010     -0.035      0.607
 H4   C16 #33    N6     5    1   39    0     108.716      2.417      0.000      0.000      0.092
 N6   C16 #33    H5    39    1    5    0     108.759      2.460     -0.010     -0.036      0.607
 H5   C16 #33    N6     5    1   39    0     108.759      2.460      0.000      0.000      0.092
 N6   C16 #33    H6    39    1    5    0     109.622      3.323     -0.010     -0.048      0.607
 H6   C16 #33    N6     5    1   39    0     109.622      3.323      0.000      0.000      0.092
 H4   C16 #33    H5     5    1    5    0     110.712      1.876      0.000      0.000      0.115
 H5   C16 #33    H4     5    1    5    0     110.712      1.876      0.000      0.000      0.115
 H4   C16 #33    H6     5    1    5    0     109.526      0.690      0.000      0.000      0.115
 H6   C16 #33    H4     5    1    5    0     109.526      0.690      0.000      0.000      0.115
 H5   C16 #33    H6     5    1    5    0     109.485      0.649      0.000      0.000      0.115
 H6   C16 #33    H5     5    1    5    0     109.485      0.649      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2597


 OPTIMOL-ANALYZE>  # out

 O U T - O F - P L A N E    B E N D I N G       
                                                  WILSON 
 -----------ATOMS-----------  --ATOM TYPES--   OUT-OF-PLANE   STERIC      FORCE
  I -- J -- K ... L            I  J  K  L         ANGLE       ENERGY    CONSTANT
 --------------------------------------------------------------------------------
 C3   N1   C4   C6 #23         2 10 20  3        27.545      -0.333     -0.020
 C3   N1   C6   C4 #21         2 10  3 20       -29.636      -0.385     -0.020
 C4   N1   C6   C3 #20        20 10  3  2        22.286      -0.218     -0.020
 C5   N2   C8   H21 #39       20 10  3 28        13.628      -0.081     -0.020
 C5   N2   H21  C8 #25        20 10 28  3       -13.542      -0.080     -0.020
 C8   N2   H21  C5 #22         3 10 28 20        12.929      -0.073     -0.020
 C13  N5   H510 H520 #43      63 40 28 28        36.943      -0.209     -0.007
 C13  N5   H520 H510 #42      63 40 28 28       -37.956      -0.221     -0.007
 H510 N5   H520 C13 #30       28 40 28 63        36.669      -0.206     -0.007
 N7   N6   C15  C16 #33       65 39 63  1         0.122       0.000      0.020
 N7   N6   C16  C15 #32       65 39  1 63        -0.134       0.000      0.020
 C15  N6   C16  N7 #15        63 39  1 65         0.150       0.000      0.020
 C1   C2   C3   C14 #31        1  2  2  1         2.870       0.005      0.030
 C1   C2   C14  C3 #20         1  2  1  2        -2.665       0.005      0.030
 C3   C2   C14  C1 #18         2  2  1  1         2.905       0.006      0.030
 N1   C3   C2   C7 #24        10  2  2  3         0.224       0.000      0.020
 N1   C3   C7   C2 #19        10  2  3  2        -0.211       0.000      0.020
 C2   C3   C7   N1 #9          2  2  3 10         0.226       0.000      0.020
 O1   C6   N1   C5 #22         7  3 10 20         5.495       0.085      0.129
 O1   C6   C5   N1 #9          7  3 20 10        -5.761       0.094      0.129
 N1   C6   C5   O1 #4         10  3 20  7         4.004       0.045      0.129
 O2   C7   O3   C3 #20         7  3  6  2         3.284       0.030      0.127
 O2   C7   C3   O3 #6          7  3  2  6        -3.471       0.034      0.127
 O3   C7   C3   O2 #5          6  3  2  7         3.022       0.025      0.127
 O4   C8   N2   C9 #26         7  3 10  3         2.546       0.018      0.130
 O4   C8   C9   N2 #10         7  3  3 10        -2.463       0.017      0.130
 N2   C8   C9   O4 #7         10  3  3  7         2.329       0.015      0.130
 N3   C9   C8   C11 #28        9  3  3 64        -1.527       0.007      0.130
 N3   C9   C11  C8 #25         9  3 64  3         1.446       0.006      0.130
 C8   C9   C11  N3 #11         3  3 64  9        -1.486       0.006      0.130
 N4   C11  C9   C12 #29       66 64  3 63        -0.666       0.000      0.040
 N4   C11  C12  C9 #26        66 64 63  3         0.621       0.000      0.040
 C9   C11  C12  N4 #12         3 64 63 66        -0.699       0.000      0.040
 S2   C12  C11  H121 #41      44 63 64  5         0.387       0.000      0.014
 S2   C12  H121 C11 #28       44 63  5 64        -0.420       0.000      0.014
 C11  C12  H121 S2 #2         64 63  5 44         0.468       0.000      0.014
 S2   C13  N4   N5 #13        44 63 66 40         0.941       0.001      0.050
 S2   C13  N5   N4 #12        44 63 40 66        -0.998       0.001      0.050
 N4   C13  N5   S2 #2         66 63 40 44         1.014       0.001      0.050
 S3   C15  N6   N9 #17        15 63 39 66         0.466       0.000      0.050
 S3   C15  N9   N6 #14        15 63 66 39        -0.488       0.000      0.050
 N6   C15  N9   S3 #3         39 63 66 15         0.408       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.4028


 OPTIMOL-ANALYZE>  # torsion

    T O R S I O N A L    

 --------------ATOMS--------------  ---ATOM TYPES---   FF     TORSION    STERIC    --FORCE CONSTANTS--
  I       J          K       L        I   J   K   L   CLASS    ANGLE     ENERGY     V1      V2      V3
 ------------------------------------------------------------------------------------------------------
 S1   C1 #18     C2 #19     C3       15   1   2   2     0      25.433    -0.402   0.000   0.000  -0.650
 S1   C1 #18     C2 #19     C14      15   1   2   1     0    -151.416     0.000   0.000   0.000   0.000
 S1   C4 #21     N1 #9      C3       15  20  10   2     0     -41.898     0.000   0.000   0.000   0.000
 S1   C4 #21     N1 #9      C6       15  20  10   3     0     110.350     0.000   0.000   0.000   0.000
 S1   C4 #21     C5 #22     N2       15  20  20  10     0      14.448     0.173   0.000   0.000   0.200
 S1   C4 #21     C5 #22     C6       15  20  20   3     0    -102.405     0.160   0.000   0.000   0.200
 S1   C4 #21     C5 #22     H51      15  20  20   5     0     146.688     0.117   0.000   0.000   0.200
 S2   C12 #29    C11 #28    N4       44  63  64  66     0       0.275     0.000   0.000   7.000   0.000
 S2   C12 #29    C11 #28    C9       44  63  64   3     0     179.514     0.001   0.000   7.000   0.000
 S2   C13 #30    N4 #12     C11      44  63  66  64     0       1.258     0.003   0.000   7.000   0.000
 S2   C13 #30    N5 #13     H510     44  63  40  28     0     161.894     0.348   0.000   3.600   0.000
 S2   C13 #30    N5 #13     H520     44  63  40  28     0      24.467     0.618   0.000   3.600   0.000
 S3   C14 #31    C2 #19     C1       15   1   2   1     0     -55.734     0.000   0.000   0.000   0.000
 S3   C14 #31    C2 #19     C3       15   1   2   2     0     127.456    -0.626   0.000   0.000  -0.650
 S3   C15 #32    N6 #14     N7       15  63  39  65     0    -179.190     0.001   0.000   4.000   0.000
 S3   C15 #32    N6 #14     C16      15  63  39   1     0       0.651     0.001   0.000   4.000   0.000
 S3   C15 #32    N9 #17     N8       15  63  66  66     0     179.294     0.001   0.000   7.000   0.000
 O1   C6 #23     N1 #9      C3        7   3  10   2     0     -16.202     0.467   0.000   6.000   0.000
 O1   C6 #23     N1 #9      C4        7   3  10  20     0    -166.341     0.335   0.000   6.000   0.000
 O1   C6 #23     C5 #22     N2        7   3  20  10     0      47.005     0.259   0.000   0.400   0.400
 O1   C6 #23     C5 #22     C4        7   3  20  20     0     166.675     0.000   0.000   0.000   0.000
 O1   C6 #23     C5 #22     H51       7   3  20   5     0     -80.211    -0.033   0.000   0.000  -0.131
 O2   C7 #24     O3 #6      H31       7   3   6  24     0      -2.812     1.618   1.662   6.152  -0.058
 O2   C7 #24     C3 #20     N1        7   3   2  10     1      47.960     1.379   0.000   2.500   0.000
 O2   C7 #24     C3 #20     C2        7   3   2   2     1    -131.789     1.160   0.362   1.978   0.000
 O3   C7 #24     C3 #20     N1        6   3   2  10     1    -128.292     1.540   0.000   2.500   0.000
 O3   C7 #24     C3 #20     C2        6   3   2   2     1      51.959     0.794  -0.143   1.466   0.000
 O4   C8 #25     N2 #10     C5        7   3  10  20     0       3.170     0.018   0.000   6.000   0.000
 O4   C8 #25     N2 #10     H21       7   3  10  28     0     167.974     0.188   1.435   4.975  -0.454
 O4   C8 #25     C9 #26     N3        7   3   3   9     1    -131.233     0.339   0.000   0.600   0.000
 O4   C8 #25     C9 #26     C11       7   3   3  64     1      50.532     0.358   0.000   0.600   0.000
 O5   N3 #11     C9 #26     C8        6   9   3   3     0       2.389     0.028   0.000  16.000   0.000
 O5   N3 #11     C9 #26     C11       6   9   3  64     0    -179.329     0.002   0.000  16.000   0.000
 N1   C3 #20     C2 #19     C1       10   2   2   1     0       8.536     0.264   0.000  12.000   0.000
 N1   C3 #20     C2 #19     C14      10   2   2   1     0    -174.898     0.095   0.000  12.000   0.000
 N1   C4 #21     S1 #1      C1       10  20  15   1     0      60.296     0.000   0.000   0.000   0.336
 N1   C4 #21     C5 #22     N2       10  20  20  10     0     123.931     0.198   0.000   0.000   0.200
 N1   C4 #21     C5 #22     C6       10  20  20   3     4       7.077     0.000   0.000   0.000   0.000
 N1   C4 #21     C5 #22     H51      10  20  20   5     0    -103.829     0.166   0.000   0.000   0.200
 N1   C6 #23     C5 #22     N2       10   3  20  10     0    -127.233    -0.289   0.000   0.000  -0.300
 N1   C6 #23     C5 #22     C4       10   3  20  20     4      -7.564    -0.288   0.000   0.000  -0.300
 N1   C6 #23     C5 #22     H51      10   3  20   5     0     105.550    -0.259   0.000   0.000  -0.300
 N2   C5 #22     C4 #21     H41      10  20  20   5     0    -122.567     0.199   0.000   0.000   0.200
 N2   C8 #25     C9 #26     N3       10   3   3   9     1      51.484     0.367   0.000   0.600   0.000
 N2   C8 #25     C9 #26     C11      10   3   3  64     1    -126.751     0.385   0.000   0.600   0.000
 N3   O5 #8      C10 #27    H103      9   6   1   5     0      60.877     0.000   0.000   0.000   0.200
 N3   O5 #8      C10 #27    H1        9   6   1   5     0     179.913     0.000   0.000   0.000   0.200
 N3   O5 #8      C10 #27    H2        9   6   1   5     0     -61.060     0.000   0.000   0.000   0.200
 N3   C9 #26     C11 #28    N4        9   3  64  66     1      -1.824     0.003   0.000   2.500   0.000
 N3   C9 #26     C11 #28    C12       9   3  64  63     1     178.993     0.001   0.000   2.500   0.000
 N4   C11 #28    C9 #26     C8       66  64   3   3     1     176.504     0.009   0.000   2.500   0.000
 N4   C11 #28    C12 #29    H121     66  64  63   5     0     179.775     0.000   0.000   7.000   0.000
 N4   C13 #30    S2 #2      C12      66  63  44  63     0      -0.949     0.002   0.000   7.000   0.000
 N4   C13 #30    N5 #13     H510     66  63  40  28     0     -16.915     0.305   0.000   3.600   0.000
 N4   C13 #30    N5 #13     H520     66  63  40  28     0    -154.342     0.675   0.000   3.600   0.000
 N5   C13 #30    S2 #2      C12      40  63  44  63     0    -179.844     0.000   0.000   7.000   0.000
 N5   C13 #30    N4 #12     C11      40  63  66  64     0    -179.865     0.000   0.000   7.000   0.000
 N6   N7 #15     N8 #16     N9       39  65  66  66     0       0.189     0.000   0.000   7.000   0.000
 N6   C15 #32    S3 #3      C14      39  63  15   1     0    -176.676     0.005   0.000   1.423   0.000
 N6   C15 #32    N9 #17     N8       39  63  66  66     0      -0.191     0.000   0.000   7.000   0.000
 N7   N6 #14     C15 #32    N9       65  39  63  66     0       0.318     0.000   0.000   4.000   0.000
 N7   N6 #14     C16 #33    H4       65  39   1   5     0     118.621     0.000   0.000   0.000   0.000
 N7   N6 #14     C16 #33    H5       65  39   1   5     0    -120.753     0.000   0.000   0.000   0.000
 N7   N6 #14     C16 #33    H6       65  39   1   5     0      -1.077     0.000   0.000   0.000   0.000
 N7   N8 #16     N9 #17     C15      65  66  66  63     0       0.000     0.000   0.000   7.000   0.000
 N8   N7 #15     N6 #14     C15      66  65  39  63     0      -0.305     0.000   0.000   4.000   0.000
 N8   N7 #15     N6 #14     C16      66  65  39   1     0     179.837     0.000   0.000   4.000   0.000
 N9   C15 #32    S3 #3      C14      66  63  15   1     0       3.912     0.007   0.000   1.423   0.000
 N9   C15 #32    N6 #14     C16      66  63  39   1     0    -179.841     0.000   0.000   4.000   0.000
 C1   S1 #1      C4 #21     C5        1  15  20  20     0     156.922     0.108   0.000   0.000   0.336
 C1   S1 #1      C4 #21     H41       1  15  20   5     0     -66.477     0.010   0.000   0.000   0.336
 C1   C2 #19     C3 #20     C7        1   2   2   3     0    -171.730     0.248   0.000  12.000   0.000
 C1   C2 #19     C14 #31    H141      1   2   1   5     0    -177.840     0.000   0.000  -0.184   0.220
 C1   C2 #19     C14 #31    H142      1   2   1   5     0      63.406    -0.145   0.000  -0.184   0.220
 C2   C1 #18     S1 #1      C4        2   1  15  20     0     -54.078     0.010   0.000   0.000   0.400
 C2   C3 #20     N1 #9      C4        2   2  10  20     0       0.979     0.002   0.000   6.000   0.000
 C2   C3 #20     N1 #9      C6        2   2  10   3     0    -141.637     2.311   0.000   6.000   0.000
 C2   C14 #31    S3 #3      C15       2   1  15  63     0     -73.435     0.047   0.000   0.000   0.400
 C3   N1 #9      C4 #21     C5        2  10  20  20     0    -160.392     0.000   0.000   0.000   0.000
 C3   N1 #9      C4 #21     H41       2  10  20   5     0      85.694     0.000   0.000   0.000   0.000
 C3   N1 #9      C6 #23     C5        2  10   3  20     0     158.303     0.820   0.000   6.000   0.000
 C3   C2 #19     C1 #18     H11       2   2   1   5     0     143.575    -0.451   0.501  -0.410  -0.535
 C3   C2 #19     C1 #18     H12       2   2   1   5     0     -97.194    -0.550   0.501  -0.410  -0.535
 C3   C2 #19     C14 #31    H141      2   2   1   5     0       5.350    -0.028   0.501  -0.410  -0.535
 C3   C2 #19     C14 #31    H142      2   2   1   5     0    -113.404    -0.714   0.501  -0.410  -0.535
 C3   C7 #24     O3 #6      H31       2   3   6  24     2     173.642     0.063   0.256   4.519   0.258
 C4   S1 #1      C1 #18     H11      20  15   1   5     0    -174.702     0.008   0.000   0.000   0.400
 C4   S1 #1      C1 #18     H12      20  15   1   5     0      69.229     0.023   0.000   0.000   0.400
 C4   N1 #9      C3 #20     C7       20  10   2   3     2    -178.773     0.003   0.000   6.000   0.000
 C4   N1 #9      C6 #23     C5       20  10   3  20     4       8.164     0.121   0.000   6.000   0.000
 C4   C5 #22     N2 #10     C8       20  20  10   3     0      73.833     0.000   0.000   0.000   0.000
 C4   C5 #22     N2 #10     H21      20  20  10  28     0     -90.246     0.000   0.000   0.000   0.000
 C5   N2 #10     C8 #25     C9       20  10   3   3     2    -179.639     0.000   0.000   6.000   0.000
 C5   C4 #21     N1 #9      C6       20  20  10   3     4      -8.144     0.000   0.000   0.000   0.000
 C6   N1 #9      C3 #20     C7        3  10   2   3     2      38.612     2.337   0.000   6.000   0.000
 C6   N1 #9      C4 #21     H41       3  10  20   5     0    -122.058     0.000   0.000   0.000   0.000
 C6   C5 #22     N2 #10     C8        3  20  10   3     0     172.542     0.000   0.000   0.000   0.000
 C6   C5 #22     N2 #10     H21       3  20  10  28     0       8.463     0.000   0.000   0.000   0.000
 C6   C5 #22     C4 #21     H41       3  20  20   5     0     120.579     0.083   0.000   0.000   0.083
 C7   C3 #20     C2 #19     C14       3   2   2   1     0       4.835     0.085   0.000  12.000   0.000
 C8   N2 #10     C5 #22     H51       3  10  20   5     0     -59.762     0.000   0.000   0.000   0.000
 C8   C9 #26     C11 #28    C12       3   3  64  63     1      -2.678     0.005   0.000   2.500   0.000
 C9   N3 #11     O5 #8      C10       3   9   6   1     0     173.176     0.051   0.000   3.600   0.000
 C9   C8 #25     N2 #10     H21       3   3  10  28     2     -14.835     0.393   0.000   6.000   0.000
 C9   C11 #28    N4 #12     C13       3  64  66  63     0     179.755     0.000   0.000   7.000   0.000
 C9   C11 #28    C12 #29    H121      3  64  63   5     0      -0.986     0.002   0.000   7.000   0.000
 C11  C12 #29    S2 #2      C13      64  63  44  63     0       0.339     0.000   0.000   7.000   0.000
 C12  C11 #28    N4 #12     C13      63  64  66  63     0      -0.971     0.002   0.000   7.000   0.000
 C13  S2 #2      C12 #29    H121     63  44  63   5     0    -179.213     0.001   0.000   7.000   0.000
 C14  C2 #19     C1 #18     H11       1   2   1   5     0     -33.274     0.036   0.000  -0.184   0.220
 C14  C2 #19     C1 #18     H12       1   2   1   5     0      85.957    -0.096   0.000  -0.184   0.220
 C15  S3 #3      C14 #31    H141     63  15   1   5     0      52.587     0.015   0.000   0.000   0.400
 C15  S3 #3      C14 #31    H142     63  15   1   5     0     166.799     0.046   0.000   0.000   0.400
 C15  N6 #14     C16 #33    H4       63  39   1   5     0     -61.204     0.000   0.000   0.000  -0.113
 C15  N6 #14     C16 #33    H5       63  39   1   5     0      59.422     0.000   0.000   0.000  -0.113
 C15  N6 #14     C16 #33    H6       63  39   1   5     0     179.097     0.000   0.000   0.000  -0.113
 H41  C4 #21     C5 #22     H51       5  20  20   5     0       9.673     0.397   0.000   0.000   0.424
 H51  C5 #22     N2 #10     H21       5  20  10  28     0     136.159     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =    15.9340


 OPTIMOL-ANALYZE>  # b-intra
 Enter VDW REPULSION threshold for close contacts (= 1 Kcal):  # .01

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.809    29.269    85.592   -56.324   -42.333     9.255

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S3 #3      S1 #1       5.006   -0.174    0.045   -0.219    8.396  4.369  0.268 
 O1 #4      S1 #1       4.350   -0.095    0.043   -0.139   19.228  4.040  0.113 
 O2 #5      O1 #4       3.171   -0.031    0.255   -0.286   33.492  3.493  0.076 
 O3 #6      S3 #3       4.654   -0.075    0.019   -0.095   13.123  4.057  0.117 
 O3 #6      O1 #4       3.723   -0.069    0.038   -0.107   32.605  3.526  0.076 
 O4 #7      S1 #1       3.779   -0.087    0.261   -0.348   22.099  4.040  0.113 
 O4 #7      S2 #2       4.751   -0.064    0.013   -0.078    3.154  4.040  0.113 
 O5 #8      S1 #1       3.527    0.076    0.657   -0.580    9.005  4.057  0.117 
 O5 #8      O4 #7       3.677   -0.071    0.044   -0.116   11.022  3.526  0.076 
 N1 #9      S3 #3       4.977   -0.068    0.012   -0.080    7.444  4.162  0.130 
 N1 #9      O2 #5       2.950    0.476    1.102   -0.627   18.645  3.717  0.070 
 N1 #9      O3 #6       3.418   -0.036    0.221   -0.257   18.393  3.742  0.071 
 N2 #10     S1 #1       3.166    1.679    3.211   -1.532   22.677  4.162  0.130 
 N2 #10     O1 #4       3.226    0.049    0.401   -0.352   28.384  3.717  0.070 
 N2 #10     O5 #8       2.712    1.701    2.843   -1.142   17.092  3.742  0.071 
 N2 #10     N1 #9       3.276    0.146    0.587   -0.441   19.323  3.890  0.072 
 N3 #11     S1 #1       4.603   -0.093    0.030   -0.123   16.364  4.127  0.126 
 N3 #11     S2 #2       4.887   -0.069    0.014   -0.083    2.760  4.127  0.126 
 N3 #11     O4 #7       3.470   -0.063    0.138   -0.201   20.688  3.655  0.072 
 N3 #11     N2 #10      3.001    0.628    1.341   -0.713   27.430  3.841  0.072 
 N4 #12     N3 #11      2.790    1.070    1.973   -0.903   25.431  3.709  0.071 
 N7 #15     S3 #3       3.870   -0.093    0.325   -0.418    7.596  4.162  0.130 
 N8 #16     S3 #3       3.839   -0.097    0.250   -0.347    0.000  4.075  0.118 
 N9 #17     O2 #5       3.610   -0.073    0.061   -0.134   17.486  3.559  0.074 
 N9 #17     N1 #9       4.296   -0.047    0.013   -0.059   10.178  3.767  0.070 
 C1 #18     S3 #3       3.199    1.516    2.966   -1.450   -8.072  4.180  0.128 
 C1 #18     O3 #6       4.328   -0.044    0.011   -0.055  -18.152  3.771  0.068 
 C1 #18     N1 #9       2.893    1.310    2.297   -0.987  -12.275  3.914  0.070 
 C1 #18     N9 #17      4.215   -0.050    0.017   -0.068   -9.693  3.795  0.067 
 C2 #19     O1 #4       4.331   -0.046    0.016   -0.063   11.941  3.916  0.061 
 C2 #19     O2 #5       3.526   -0.016    0.225   -0.241   10.973  3.916  0.061 
 C2 #19     O3 #6       2.928    1.085    1.935   -0.851   15.026  3.936  0.063 
 C2 #19     N6 #14      4.626   -0.048    0.014   -0.062   -6.163  4.095  0.069 
 C2 #19     N8 #16      4.530   -0.041    0.011   -0.052    0.000  3.955  0.063 
 C2 #19     N9 #17      3.233    0.251    0.716   -0.466    9.451  3.955  0.063 
 C3 #20     S1 #1       3.053    3.890    6.282   -2.392   -4.427  4.286  0.134 
 C3 #20     S3 #3       3.904   -0.062    0.430   -0.492   -2.223  4.286  0.134 
 C3 #20     O1 #4       3.085    0.467    1.039   -0.572   -5.588  3.916  0.061 
 C3 #20     N2 #10      4.462   -0.053    0.020   -0.072   -5.949  4.055  0.068 
 C3 #20     N9 #17      3.421    0.052    0.376   -0.324   -3.992  3.955  0.063 
 C4 #21     O1 #4       3.295    0.019    0.327   -0.307  -18.759  3.747  0.067 
 C4 #21     O4 #7       3.392   -0.024    0.230   -0.255  -24.306  3.747  0.067 
 C4 #21     O5 #8       4.320   -0.044    0.011   -0.056   -7.289  3.771  0.068 
 C4 #21     C2 #19      2.923    1.789    2.927   -1.138  -10.233  4.075  0.067 
 C5 #22     O4 #7       2.847    0.870    1.658   -0.789  -13.623  3.747  0.067 
 C5 #22     O5 #8       3.933   -0.064    0.039   -0.103   -5.030  3.771  0.068 
 C5 #22     N3 #11      4.437   -0.045    0.011   -0.056  -10.553  3.867  0.069 
 C5 #22     C1 #18      4.099   -0.064    0.040   -0.104    6.